diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
index b1670dce615cbbff1871467c08a101d604ef4aa8..a9034c977d77042ad833e6f3a351fb0e5e7059d5 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
@@ -209,6 +209,9 @@ class CPMDCommonParser(CommonParser):
backend.addValue("program_name", "CPMD")
backend.addValue("program_basis_set_type", "plane waves")
+ def onClose_section_system(self, backend, gIndex, section):
+ self.cache_service.addArrayValues("configuration_periodic_dimensions")
+
def onClose_section_method(self, backend, gIndex, section):
backend.addValue("electronic_structure_method", "DFT")
basis_id = backend.openSection("section_method_basis_set")
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
index 7f22bf9344da4655480a2c4cd542ae94926b4104..b3264e8d64182fbcceb7d79c62966b97d1c3c562 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
@@ -1,6 +1,7 @@
import os
import pickle
import logging
+import numpy as np
from nomadcore.baseclasses import BasicParser
from cpmdparser.generic.inputparsing import metainfo_data_prefix, metainfo_section_prefix
logger = logging.getLogger("nomad")
@@ -18,6 +19,7 @@ class CPMDInputParser(BasicParser):
self.cache_service.add("trajectory_range", False)
self.cache_service.add("trajectory_sample", False)
self.cache_service.add("print_freq", 1)
+ self.cache_service.add("configuration_periodic_dimensions", single=False, update=False)
def parse(self):
self.setup_input_tree(self.parser_context.version_id)
@@ -104,7 +106,10 @@ class CPMDInputParser(BasicParser):
old_keyword_object.parameters = "\n".join(parameters)
parameters = []
options = splitted[i_match+1:]
- options = " ".join(options)
+ if options:
+ options = " ".join(options)
+ else:
+ options = None
keyword_object.options = options
keyword_object.accessed = True
old_keyword_object = keyword_object
@@ -114,6 +119,7 @@ class CPMDInputParser(BasicParser):
parameters.append(line)
def analyze_input(self):
+
# Get the trajectory print settings
root = self.input_tree
cpmd = root.get_section("CPMD")
@@ -134,6 +140,138 @@ class CPMDInputParser(BasicParser):
else:
self.cache_service["print_freq"] = print_freq
+ # Get the periodicity settings
+ system = root.get_section("SYSTEM")
+ symmetry = system.get_keyword("SYMMETRY")
+ symmetry_parameters = symmetry.parameters.strip()
+ cluster = system.get_keyword("CLUSTER")
+ surface = system.get_keyword("SURFACE")
+ polymer = system.get_keyword("POLYMER")
+
+ # Bulk
+ if symmetry_parameters != "0" and symmetry_parameters != "ISOLATED" and cluster.accessed is False:
+ periodicity = [True, True, True]
+
+ # Surface
+ elif surface.accessed:
+ options = surface.options
+ if options is None:
+ options = "XY"
+ else:
+ options = options.strip()
+ if options == "XY":
+ periodicity = [True, True, False]
+ elif options == "XZ":
+ periodicity = [True, False, True]
+ elif options == "YZ":
+ periodicity = [False, True, True]
+
+ # Polymer
+ elif polymer.accessed:
+ periodicity = [True, False, False]
+
+ # Isolated
+ elif cluster.accessed or symmetry_parameters == "ISOLATED" or symmetry_parameters == "0":
+ periodicity = [False, False, False]
+
+ self.cache_service["configuration_periodic_dimensions"] = np.array(periodicity)
+
+ # Get the XC functional
+ class XCFunctional(object):
+ def __init__(self, name, weight=1, parameters=None):
+ self.name = name
+ self.weight = weight
+ self.parameters = parameters
+
+ xc_list = []
+ dft = root.get_section("DFT")
+ if dft is not None:
+ functional = dft.get_keyword("FUNCTIONAL")
+ if functional is not None:
+ xc = functional.options
+ if xc is not None:
+ xc = xc.strip()
+
+ if xc == "LDA":
+ xc_list.append(XCFunctional("LDA_XC_TETER93"))
+
+ elif xc == "BLYP":
+ xc_list.append(XCFunctional("GGA_X_B88"))
+ xc_list.append(XCFunctional("GGA_C_LYP"))
+
+ elif xc == "B3LYP":
+ xc_list.append(XCFunctional("HYB_GGA_XC_B3LYP"))
+
+ elif xc == "PBE":
+ xc_list.append(XCFunctional("GGA_X_PBE"))
+ xc_list.append(XCFunctional("GGA_C_PBE"))
+
+ elif xc == "OLYP":
+ xc_list.append(XCFunctional("GGA_X_OPTX"))
+ xc_list.append(XCFunctional("GGA_C_LYP"))
+
+ elif xc == "HCTH":
+ xc_list.append(XCFunctional("GGA_XC_HCTH_120"))
+
+ elif xc == "PBE0":
+ xc_list.append(XCFunctional("HYB_GGA_XC_PBEH"))
+
+ elif xc == "BP":
+ xc_list.append(XCFunctional("GGA_X_B88"))
+ xc_list.append(XCFunctional("GGA_C_P86"))
+
+ elif xc == "XLYP":
+ xc_list.append(XCFunctional("GGA_XC_XLYP"))
+
+ elif xc == "PBES":
+ xc_list.append(XCFunctional("GGA_C_PBE_SOL"))
+ xc_list.append(XCFunctional("GGA_X_PBE_SOL"))
+
+ elif xc == "REVPBE":
+ xc_list.append(XCFunctional("GGA_C_PBE"))
+ xc_list.append(XCFunctional("GGA_X_PBE_R"))
+
+ elif xc == "TPSS":
+ xc_list.append(XCFunctional("MGGA_C_TPSS"))
+ xc_list.append(XCFunctional("MGGA_X_TPSS"))
+
+ # This version of OPTX is not yet found on the official list
+ # elif xc == "OPTX":
+
+ elif xc == "B1LYP":
+ xc_list.append(XCFunctional("HYB_GGA_XC_B1LYP"))
+
+ elif xc == "X3LYP":
+ xc_list.append(XCFunctional("HYB_GGA_XC_X3LYP"))
+
+ elif xc == "HSE06":
+ xc_list.append(XCFunctional("HYB_GGA_XC_HSE06"))
+
+ # Sort the functionals alphabetically by name
+ xc_list.sort(key=lambda x: x.name)
+ xc_summary = ""
+
+ # For every defined functional, stream the information to the
+ # backend and construct the summary string
+ for i, functional in enumerate(xc_list):
+
+ gId = self.backend.openSection("section_XC_functionals")
+ self.backend.addValue("XC_functional_name", functional.name)
+ self.backend.addValue("XC_functional_weight", functional.weight)
+ if functional.parameters is not None:
+ pass
+ self.backend.closeSection("section_XC_functionals", gId)
+
+ if i != 0:
+ xc_summary += "+"
+ xc_summary += "{}*{}".format(functional.weight, functional.name)
+ if functional.parameters is not None:
+ xc_summary += ":{}".format()
+
+ # Stream summary
+ if xc_summary is not "":
+ self.backend.addValue("XC_functional", xc_summary)
+
def fill_metadata(self):
"""Goes through the input data and pushes everything to the
backend.
diff --git a/test/unittests/cpmd_4.1/periodicity/bulk/GEOMETRY b/test/unittests/cpmd_4.1/periodicity/bulk/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..4fc346d8d03ee55cc5ed943b11eb14af91be77a4
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/bulk/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.017798524379 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.017798524379 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/bulk/GEOMETRY.xyz b/test/unittests/cpmd_4.1/periodicity/bulk/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b13c48d0b6644a53a06502a83cea74fb0265e4e1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/bulk/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.009418573488 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.009418573488 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/bulk/LATEST b/test/unittests/cpmd_4.1/periodicity/bulk/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/bulk/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/periodicity/bulk/RESTART.1 b/test/unittests/cpmd_4.1/periodicity/bulk/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..88b00a1a01f06fe6a5955b36cc01256a544cf1ce
Binary files /dev/null and b/test/unittests/cpmd_4.1/periodicity/bulk/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/periodicity/bulk/input.inp b/test/unittests/cpmd_4.1/periodicity/bulk/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..c1b5c8a868f3b0aec8910af9399c6bfabec9fa3d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/bulk/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/periodicity/bulk/output.out b/test/unittests/cpmd_4.1/periodicity/bulk/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..91b3e5e6ec6138124667629ebaee3c7f6940a727
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/bulk/output.out
@@ -0,0 +1,285 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 10:11:26.819
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/bulk
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/bulk
+ THE PROCESS ID IS: 6110
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.50 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 0.88 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09689770 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 3.816E-02 2.886E-03 -1.096898 0.000E+00 0.25
+ 2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.23
+ 3 2.736E-03 2.293E-04 -1.132376 -1.572E-03 0.27
+ 4 6.115E-04 4.235E-05 -1.132456 -8.056E-05 0.28
+ 5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.23
+ 6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.25
+ 7 6.288E-06 4.459E-07 -1.132460 -7.717E-09 0.25
+ 8 7.941E-07 1.282E-07 -1.132460 -4.283E-10 0.23
+ 9 1.237E-07 2.861E-08 -1.132460 -1.992E-11 0.22
+ 10 2.278E-08 5.401E-09 -1.132460 -8.606E-13 0.23
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.780E-02 -1.104E-16 -9.425E-17
+ 2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.867E-16 -1.490E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 1.15980E-08 NORM = 1.11525E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.77985E-02 NORM = 1.02760E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13245953 A.U.
+ (K) KINETIC ENERGY = 1.09007149 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319176 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902228 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65031699 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 3.98 3.98
+ rwfopt 1 0.00 0.00 3.48 3.48
+ updwf 11 0.00 0.00 2.60 2.60
+ forcedr 11 0.00 0.00 2.55 2.55
+ forces 11 0.00 0.00 2.55 2.55
+ forces_a 11 0.00 0.00 1.98 1.98
+ rscpot 11 0.00 0.00 1.98 1.98
+ vofrho 12 0.00 0.00 1.93 1.93
+ VOFRHOB 12 0.05 0.05 1.32 1.32
+ INVFFTN 37 1.22 1.22 1.22 1.22
+ initrun 1 0.00 0.00 0.88 0.88
+ rinitwf 1 0.00 0.00 0.88 0.88
+ ATOMWF 1 0.00 0.00 0.88 0.88
+ FWFFTN 25 0.75 0.75 0.75 0.75
+ xcener_new 12 0.05 0.05 0.71 0.71
+ vpsi 13 0.07 0.07 0.69 0.69
+ mikeu 12 0.66 0.66 0.66 0.66
+ VOFRHOA 12 0.03 0.03 0.62 0.62
+ ATRHO 1 0.39 0.39 0.43 0.43
+ rhoofr 11 0.08 0.08 0.37 0.37
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.12 0.12
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.07 0.07 0.07 0.07
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ PUTPS 1 0.01 0.01 0.01 0.01
+ potfor 1 0.01 0.01 0.01 0.01
+ fftprp 1 0.00 0.00 0.00 0.00
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 3.96 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 3.99 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 10:11:30.805
diff --git a/test/unittests/cpmd_4.1/periodicity/bulk/run.sh b/test/unittests/cpmd_4.1/periodicity/bulk/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/bulk/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/cluster/GEOMETRY b/test/unittests/cpmd_4.1/periodicity/cluster/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..9ff231e91ba904b6a9205c2586543553be526c5b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/cluster/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.017803915410 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.017803915410 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/cluster/GEOMETRY.xyz b/test/unittests/cpmd_4.1/periodicity/cluster/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..56ec50ec3a42946b1efde4a259bb5377936e21a0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/cluster/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.009421426299 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.009421426299 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/cluster/LATEST b/test/unittests/cpmd_4.1/periodicity/cluster/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/cluster/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/periodicity/cluster/RESTART.1 b/test/unittests/cpmd_4.1/periodicity/cluster/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..442d55e14b450beb6e276ab57e7f3b7271ea50b7
Binary files /dev/null and b/test/unittests/cpmd_4.1/periodicity/cluster/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/periodicity/cluster/input.inp b/test/unittests/cpmd_4.1/periodicity/cluster/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..957c3892fcf5916460d84167385217b5bd49eb40
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/cluster/input.inp
@@ -0,0 +1,36 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ CLUSTER
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/periodicity/cluster/output.out b/test/unittests/cpmd_4.1/periodicity/cluster/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..2932a19e089aded8b67e1b7dfad73a91fef8268b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/cluster/output.out
@@ -0,0 +1,291 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 10:16:57.700
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/cluster
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/cluster
+ THE PROCESS ID IS: 6722
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
+
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 180
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ THIS IS AN ISOLATED SYSTEM CALCULATION
+ POISSON EQUATION SOLVER : HOCKNEY
+ COULOMB SMOOTHING RADIUS : 1.080
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** CLUSTER| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.96 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.52 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09689904 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640187 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 3.816E-02 2.886E-03 -1.096899 0.000E+00 0.89
+ 2 8.628E-03 1.041E-03 -1.130806 -3.391E-02 0.83
+ 3 2.735E-03 2.293E-04 -1.132378 -1.572E-03 0.92
+ 4 6.127E-04 4.247E-05 -1.132458 -8.054E-05 0.90
+ 5 1.532E-04 6.948E-06 -1.132462 -3.346E-06 0.82
+ 6 3.884E-05 1.372E-06 -1.132462 -1.294E-07 0.80
+ 7 6.248E-06 4.342E-07 -1.132462 -7.648E-09 0.79
+ 8 7.827E-07 1.288E-07 -1.132462 -4.005E-10 0.80
+ 9 1.374E-07 2.900E-08 -1.132462 -2.031E-11 0.79
+ 10 1.599E-08 5.075E-09 -1.132462 -9.228E-13 0.80
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.780E-02 -7.864E-17 -1.082E-16
+ 2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.689E-16 -1.551E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 5.93705E-09 NORM = 9.63321E-10
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.78039E-02 NORM = 1.02791E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13246180 A.U.
+ (K) KINETIC ENERGY = 1.09007002 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319328 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902099 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65031755 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 11.47 11.47
+ rwfopt 1 0.01 0.01 10.51 10.51
+ updwf 11 0.00 0.00 8.99 8.99
+ forcedr 11 0.00 0.00 8.95 8.95
+ forces 11 0.00 0.00 8.95 8.95
+ vofrho 12 0.00 0.00 8.87 8.87
+ forces_a 11 0.00 0.00 8.32 8.32
+ rscpot 11 0.00 0.00 8.32 8.32
+ VOFRHOH 12 0.13 0.13 7.51 7.51
+ HIP 12 5.88 5.88 5.88 5.88
+ INVFFTN 49 1.78 1.78 1.78 1.78
+ initrun 1 0.00 0.00 1.51 1.51
+ rinitwf 1 0.00 0.00 1.51 1.51
+ ATOMWF 1 0.00 0.00 1.51 1.51
+ VOFRHOB 12 0.11 0.11 1.35 1.35
+ FWFFTN 37 1.19 1.19 1.19 1.19
+ vpsi 13 0.12 0.12 0.75 0.75
+ xcener_new 12 0.06 0.06 0.69 0.69
+ mikeu 12 0.64 0.64 0.64 0.64
+ initclust 1 0.01 0.01 0.48 0.48
+ HOCKNEY 1 0.47 0.47 0.47 0.47
+ rhoofr 11 0.13 0.13 0.42 0.42
+ ATRHO 1 0.38 0.38 0.42 0.42
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 11.47 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 11.47 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 10:17:09.168
diff --git a/test/unittests/cpmd_4.1/periodicity/cluster/run.sh b/test/unittests/cpmd_4.1/periodicity/cluster/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/cluster/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/isolated/GEOMETRY b/test/unittests/cpmd_4.1/periodicity/isolated/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..9ff231e91ba904b6a9205c2586543553be526c5b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/isolated/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.017803915410 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.017803915410 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/isolated/GEOMETRY.xyz b/test/unittests/cpmd_4.1/periodicity/isolated/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..56ec50ec3a42946b1efde4a259bb5377936e21a0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/isolated/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.009421426299 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.009421426299 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/isolated/LATEST b/test/unittests/cpmd_4.1/periodicity/isolated/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/isolated/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/periodicity/isolated/RESTART.1 b/test/unittests/cpmd_4.1/periodicity/isolated/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..442d55e14b450beb6e276ab57e7f3b7271ea50b7
Binary files /dev/null and b/test/unittests/cpmd_4.1/periodicity/isolated/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/periodicity/isolated/input.inp b/test/unittests/cpmd_4.1/periodicity/isolated/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..30aa3d58a05105301d4a35c026d9acd85fb5dfe7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/isolated/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 0
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/periodicity/isolated/output.out b/test/unittests/cpmd_4.1/periodicity/isolated/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..aeff1de8e0d7ae054eb21e1250063a3a21a631f9
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/isolated/output.out
@@ -0,0 +1,291 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 10:12:31.357
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/isolated
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/isolated
+ THE PROCESS ID IS: 6287
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
+
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 180
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ THIS IS AN ISOLATED SYSTEM CALCULATION
+ POISSON EQUATION SOLVER : HOCKNEY
+ COULOMB SMOOTHING RADIUS : 1.080
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** CLUSTER| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.96 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.56 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09689904 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640187 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 3.816E-02 2.886E-03 -1.096899 0.000E+00 0.82
+ 2 8.628E-03 1.041E-03 -1.130806 -3.391E-02 0.84
+ 3 2.735E-03 2.293E-04 -1.132378 -1.572E-03 0.81
+ 4 6.127E-04 4.247E-05 -1.132458 -8.054E-05 0.88
+ 5 1.532E-04 6.948E-06 -1.132462 -3.346E-06 0.81
+ 6 3.884E-05 1.372E-06 -1.132462 -1.294E-07 0.80
+ 7 6.248E-06 4.342E-07 -1.132462 -7.648E-09 0.81
+ 8 7.827E-07 1.288E-07 -1.132462 -4.005E-10 0.82
+ 9 1.374E-07 2.900E-08 -1.132462 -2.031E-11 0.88
+ 10 1.599E-08 5.075E-09 -1.132462 -9.228E-13 0.83
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.780E-02 -7.864E-17 -1.082E-16
+ 2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.689E-16 -1.551E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 5.93705E-09 NORM = 9.63321E-10
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.78039E-02 NORM = 1.02791E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13246180 A.U.
+ (K) KINETIC ENERGY = 1.09007002 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319328 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902099 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65031755 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 11.47 11.47
+ rwfopt 1 0.01 0.01 10.51 10.51
+ updwf 11 0.00 0.00 8.94 8.94
+ forcedr 11 0.00 0.00 8.90 8.90
+ forces 11 0.00 0.00 8.90 8.90
+ vofrho 12 0.00 0.00 8.88 8.88
+ forces_a 11 0.00 0.00 8.30 8.30
+ rscpot 11 0.00 0.00 8.30 8.30
+ VOFRHOH 12 0.13 0.13 7.57 7.57
+ HIP 12 5.94 5.94 5.94 5.94
+ INVFFTN 49 1.76 1.76 1.76 1.76
+ initrun 1 0.00 0.00 1.56 1.56
+ rinitwf 1 0.00 0.00 1.56 1.56
+ ATOMWF 1 0.00 0.00 1.56 1.56
+ VOFRHOB 12 0.10 0.10 1.31 1.31
+ FWFFTN 37 1.18 1.18 1.18 1.18
+ vpsi 13 0.12 0.12 0.74 0.74
+ xcener_new 12 0.04 0.04 0.68 0.68
+ mikeu 12 0.63 0.63 0.63 0.63
+ initclust 1 0.01 0.01 0.47 0.47
+ HOCKNEY 1 0.46 0.46 0.46 0.46
+ rhoofr 11 0.13 0.13 0.43 0.43
+ ATRHO 1 0.36 0.36 0.40 0.40
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.14 0.14
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 11.42 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 11.47 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 10:12:42.828
diff --git a/test/unittests/cpmd_4.1/periodicity/isolated/run.sh b/test/unittests/cpmd_4.1/periodicity/isolated/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/isolated/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/polymer/GEOMETRY b/test/unittests/cpmd_4.1/periodicity/polymer/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..04ae2557f1ab88916fec006a5264255a3ddc93c1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/polymer/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.000000000000 0.000000000000 0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 0.000000000000 0.000000000000 0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/polymer/GEOMETRY.xyz b/test/unittests/cpmd_4.1/periodicity/polymer/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..08a09b64f0d3e76fcff36a841d098fc095d5256c
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/polymer/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.000000000000 0.000000000000 0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 0.000000000000 0.000000000000 0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/polymer/LocalError-0.log b/test/unittests/cpmd_4.1/periodicity/polymer/LocalError-0.log
new file mode 100644
index 0000000000000000000000000000000000000000..2cc1822a618650b4cebb9e15e16c121333be20aa
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/polymer/LocalError-0.log
@@ -0,0 +1,12 @@
+ process id's: 0, 0, 0
+ process stops in file: /home/lauri/CPMD/src/rgs_utils.mod.F90
+ at line: 154
+ in procedure: UINV
+ error message: ILLEGAL RESULTS DPOTRF
+ call stack:
+ 6 uinv
+ 5 rgs
+ 4 ortho
+ 3 updwf
+ 2 rwfopt
+ 1 cpmd
diff --git a/test/unittests/cpmd_4.1/periodicity/polymer/input.inp b/test/unittests/cpmd_4.1/periodicity/polymer/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..74835a432697195dcf0f0789ca7051a0473ab079
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/polymer/input.inp
@@ -0,0 +1,36 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ POLYMER
+ SYMMETRY
+ 0
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/periodicity/polymer/output.out b/test/unittests/cpmd_4.1/periodicity/polymer/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..7cda75120c89f313c4eed8d4b4fd4cdacad84ef1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/polymer/output.out
@@ -0,0 +1,177 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 10:18:03.202
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/polymer
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/polymer
+ THE PROCESS ID IS: 6894
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
+
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ THIS IS A POLYMER CALCULATION
+ POISSON EQUATION SOLVER : MORTENSEN
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.51 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 0.82 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+ UINV| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE,
+ UINV| AND THE FACTORIZATION COULD NOT BE COMPLETED.
diff --git a/test/unittests/cpmd_4.1/periodicity/polymer/run.sh b/test/unittests/cpmd_4.1/periodicity/polymer/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/polymer/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/GEOMETRY b/test/unittests/cpmd_4.1/periodicity/surface_xy/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..91fd30ac69058a8cec5d16fbe7b622895a3f021b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xy/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.017798156525 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.017798156525 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/GEOMETRY.xyz b/test/unittests/cpmd_4.1/periodicity/surface_xy/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a75dfe04dba4c874e95aee31c9fd108268b5200
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xy/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.009418378828 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.009418378828 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/LATEST b/test/unittests/cpmd_4.1/periodicity/surface_xy/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xy/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/RESTART.1 b/test/unittests/cpmd_4.1/periodicity/surface_xy/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..d0b796678d1eaf39dd7c76bbf7169683df457bfa
Binary files /dev/null and b/test/unittests/cpmd_4.1/periodicity/surface_xy/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/input.inp b/test/unittests/cpmd_4.1/periodicity/surface_xy/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..fb3913acf4d5dbc69410b496e403adf3b6210787
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xy/input.inp
@@ -0,0 +1,36 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SURFACE
+ SYMMETRY
+ 0
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/output.out b/test/unittests/cpmd_4.1/periodicity/surface_xy/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..4b071ac0012018346e9d07374ec2af43c4664f87
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xy/output.out
@@ -0,0 +1,292 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 11:43:34.004
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/surface_xy
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/surface_xy
+ THE PROCESS ID IS: 9700
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
+
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ THIS IS A SURFACE CALCULATION
+ POISSON EQUATION SOLVER : MORTENSEN
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.51 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 0.86 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09689599 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48639882 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 3.820E-02 2.886E-03 -1.096896 0.000E+00 0.23
+ 2 8.608E-03 1.041E-03 -1.130802 -3.391E-02 0.24
+ 3 2.727E-03 2.296E-04 -1.132373 -1.571E-03 0.24
+ 4 6.350E-04 4.417E-05 -1.132456 -8.240E-05 0.23
+ 5 1.563E-04 7.076E-06 -1.132459 -3.475E-06 0.26
+ 6 3.847E-05 1.385E-06 -1.132459 -1.294E-07 0.25
+ 7 6.478E-06 4.537E-07 -1.132459 -7.895E-09 0.24
+ 8 8.499E-07 1.269E-07 -1.132459 -4.318E-10 0.22
+ 9 1.416E-07 2.889E-08 -1.132459 -2.048E-11 0.23
+ 10 1.989E-08 5.219E-09 -1.132459 -8.780E-13 0.23
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.780E-02 -1.316E-16 -7.359E-17
+ 2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.565E-16 -1.699E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 7.04073E-09 NORM = 1.05183E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.77982E-02 NORM = 1.02758E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13245946 A.U.
+ (K) KINETIC ENERGY = 1.09007709 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319122 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902586 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65031947 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 3.90 3.90
+ rwfopt 1 0.00 0.00 3.40 3.40
+ updwf 11 0.00 0.00 2.53 2.53
+ forcedr 11 0.00 0.00 2.49 2.49
+ forces 11 0.00 0.00 2.49 2.49
+ forces_a 11 0.00 0.00 1.92 1.92
+ rscpot 11 0.00 0.00 1.92 1.92
+ vofrho 12 0.00 0.00 1.89 1.89
+ VOFRHOB 12 0.05 0.05 1.26 1.26
+ INVFFTN 37 1.18 1.18 1.18 1.18
+ initrun 1 0.00 0.00 0.86 0.86
+ rinitwf 1 0.00 0.00 0.86 0.86
+ ATOMWF 1 0.00 0.00 0.86 0.86
+ FWFFTN 25 0.74 0.74 0.74 0.74
+ xcener_new 12 0.04 0.04 0.68 0.68
+ vpsi 13 0.07 0.07 0.66 0.66
+ mikeu 12 0.64 0.64 0.64 0.64
+ VOFRHOT 12 0.03 0.03 0.63 0.63
+ ATRHO 1 0.37 0.37 0.42 0.42
+ rhoofr 11 0.08 0.08 0.37 0.37
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.07 0.07 0.07 0.07
+ EICALC 12 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ PUTPS 1 0.01 0.01 0.01 0.01
+ initclust 1 0.01 0.01 0.01 0.01
+ potfor 1 0.01 0.01 0.01 0.01
+ fftprp 1 0.00 0.00 0.00 0.00
+ forces_b 11 0.00 0.00 0.00 0.00
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 3.90 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 3.90 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 11:43:37.904
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xy/run.sh b/test/unittests/cpmd_4.1/periodicity/surface_xy/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xy/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY b/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..91fd30ac69058a8cec5d16fbe7b622895a3f021b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.017798156525 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.017798156525 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz b/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3a75dfe04dba4c874e95aee31c9fd108268b5200
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.009418378828 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.009418378828 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/LATEST b/test/unittests/cpmd_4.1/periodicity/surface_xz/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xz/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/RESTART.1 b/test/unittests/cpmd_4.1/periodicity/surface_xz/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..d0b796678d1eaf39dd7c76bbf7169683df457bfa
Binary files /dev/null and b/test/unittests/cpmd_4.1/periodicity/surface_xz/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/input.inp b/test/unittests/cpmd_4.1/periodicity/surface_xz/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..ae01be13cca01b5d683f0b00cd75740996482b0b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xz/input.inp
@@ -0,0 +1,36 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SURFACE XZ
+ SYMMETRY
+ 0
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/output.out b/test/unittests/cpmd_4.1/periodicity/surface_xz/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..95d2326c7e48c5252e46bdc23f1b0c61df048f96
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xz/output.out
@@ -0,0 +1,291 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 11:41:17.744
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/surface_xz
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/surface_xz
+ THE PROCESS ID IS: 9350
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
+
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ THIS IS A SURFACE CALCULATION
+ POISSON EQUATION SOLVER : MORTENSEN
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.51 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 0.88 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09689599 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48639882 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 3.820E-02 2.886E-03 -1.096896 0.000E+00 0.24
+ 2 8.608E-03 1.041E-03 -1.130802 -3.391E-02 0.23
+ 3 2.727E-03 2.296E-04 -1.132373 -1.571E-03 0.26
+ 4 6.350E-04 4.417E-05 -1.132456 -8.240E-05 0.26
+ 5 1.563E-04 7.076E-06 -1.132459 -3.475E-06 0.23
+ 6 3.847E-05 1.385E-06 -1.132459 -1.294E-07 0.27
+ 7 6.478E-06 4.537E-07 -1.132459 -7.895E-09 0.28
+ 8 8.499E-07 1.269E-07 -1.132459 -4.318E-10 0.29
+ 9 1.416E-07 2.889E-08 -1.132459 -2.048E-11 0.27
+ 10 1.989E-08 5.219E-09 -1.132459 -8.780E-13 0.23
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.780E-02 -1.316E-16 -7.359E-17
+ 2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.565E-16 -1.699E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 7.04073E-09 NORM = 1.05183E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.77982E-02 NORM = 1.02758E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13245946 A.U.
+ (K) KINETIC ENERGY = 1.09007709 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319122 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902586 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65031947 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 4.11 4.11
+ rwfopt 1 0.00 0.00 3.61 3.61
+ updwf 11 0.00 0.00 2.73 2.73
+ forcedr 11 0.00 0.00 2.68 2.68
+ forces 11 0.00 0.00 2.68 2.68
+ forces_a 11 0.00 0.00 2.05 2.05
+ rscpot 11 0.00 0.00 2.05 2.05
+ vofrho 12 0.00 0.00 2.00 2.00
+ VOFRHOB 12 0.05 0.05 1.35 1.35
+ INVFFTN 37 1.28 1.28 1.28 1.28
+ initrun 1 0.00 0.00 0.88 0.88
+ rinitwf 1 0.00 0.00 0.88 0.88
+ ATOMWF 1 0.00 0.00 0.88 0.88
+ FWFFTN 25 0.78 0.78 0.78 0.78
+ xcener_new 12 0.04 0.04 0.73 0.73
+ vpsi 13 0.07 0.07 0.73 0.73
+ mikeu 12 0.69 0.69 0.69 0.69
+ VOFRHOT 12 0.03 0.03 0.65 0.65
+ ATRHO 1 0.38 0.38 0.43 0.43
+ rhoofr 11 0.09 0.09 0.39 0.39
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.08 0.08 0.08 0.08
+ EICALC 12 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ PUTPS 1 0.01 0.01 0.01 0.01
+ initclust 1 0.01 0.01 0.01 0.01
+ potfor 1 0.01 0.01 0.01 0.01
+ forces_b 11 0.00 0.00 0.01 0.01
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 4.09 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 4.11 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 11:41:21.857
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_xz/run.sh b/test/unittests/cpmd_4.1/periodicity/surface_xz/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_xz/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY b/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..91d516d65fafa46f177150085daf644470424962
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.017799944311 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.017799944311 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz b/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..300cc9e638d486ca4011dd64770250ab37401e3f
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.009419324884 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.009419324884 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/LATEST b/test/unittests/cpmd_4.1/periodicity/surface_yz/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_yz/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/RESTART.1 b/test/unittests/cpmd_4.1/periodicity/surface_yz/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..436b8d010e1b63af834c5c905c893d5c788d657c
Binary files /dev/null and b/test/unittests/cpmd_4.1/periodicity/surface_yz/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/input.inp b/test/unittests/cpmd_4.1/periodicity/surface_yz/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..f548e393c048f26415037181706e856cc71481b4
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_yz/input.inp
@@ -0,0 +1,36 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SURFACE YZ
+ SYMMETRY
+ 0
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/output.out b/test/unittests/cpmd_4.1/periodicity/surface_yz/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..2a72c9a1eed96c7c61cee18c3d0f4d5a3c8ce7a6
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_yz/output.out
@@ -0,0 +1,291 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 11:43:15.674
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/surface_yz
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/periodicity/surface_yz
+ THE PROCESS ID IS: 9585
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
+
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ THIS IS A SURFACE CALCULATION
+ POISSON EQUATION SOLVER : MORTENSEN
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.50 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 0.85 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09689562 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48639845 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 3.819E-02 2.886E-03 -1.096896 0.000E+00 0.28
+ 2 8.606E-03 1.041E-03 -1.130804 -3.391E-02 0.24
+ 3 2.752E-03 2.290E-04 -1.132375 -1.571E-03 0.25
+ 4 6.184E-04 4.299E-05 -1.132457 -8.167E-05 0.24
+ 5 1.571E-04 7.162E-06 -1.132460 -3.342E-06 0.25
+ 6 4.102E-05 1.421E-06 -1.132460 -1.407E-07 0.23
+ 7 6.555E-06 4.608E-07 -1.132460 -8.067E-09 0.25
+ 8 7.496E-07 1.314E-07 -1.132460 -4.415E-10 0.22
+ 9 1.195E-07 2.914E-08 -1.132460 -2.029E-11 0.22
+ 10 2.082E-08 5.127E-09 -1.132460 -1.178E-12 0.22
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.780E-02 -1.044E-16 -6.815E-17
+ 2 H 6.8578 7.5589 7.5589 -1.780E-02 -2.053E-16 -1.435E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 8.93352E-09 NORM = 1.13773E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.77999E-02 NORM = 1.02768E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13246020 A.U.
+ (K) KINETIC ENERGY = 1.09007587 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319167 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902526 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65031914 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 3.88 3.88
+ rwfopt 1 0.01 0.01 3.38 3.38
+ updwf 11 0.00 0.00 2.53 2.53
+ forcedr 11 0.00 0.00 2.48 2.48
+ forces 11 0.00 0.00 2.48 2.48
+ forces_a 11 0.00 0.00 1.91 1.91
+ rscpot 11 0.00 0.00 1.91 1.91
+ vofrho 12 0.00 0.00 1.89 1.89
+ VOFRHOB 12 0.06 0.06 1.29 1.29
+ INVFFTN 37 1.18 1.18 1.18 1.18
+ initrun 1 0.00 0.00 0.85 0.85
+ rinitwf 1 0.00 0.00 0.85 0.85
+ ATOMWF 1 0.00 0.00 0.85 0.85
+ FWFFTN 25 0.72 0.72 0.72 0.72
+ xcener_new 12 0.04 0.04 0.70 0.70
+ vpsi 13 0.07 0.07 0.66 0.66
+ mikeu 12 0.66 0.66 0.66 0.66
+ VOFRHOT 12 0.03 0.03 0.60 0.60
+ ATRHO 1 0.36 0.36 0.40 0.40
+ rhoofr 11 0.09 0.09 0.37 0.37
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ NUMPW 1 0.11 0.11 0.11 0.11
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.07 0.07 0.07 0.07
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ PUTPS 1 0.01 0.01 0.01 0.01
+ initclust 1 0.01 0.01 0.01 0.01
+ potfor 1 0.01 0.01 0.01 0.01
+ fftprp 1 0.01 0.01 0.01 0.01
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 3.88 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 3.88 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 11:43:19.554
diff --git a/test/unittests/cpmd_4.1/periodicity/surface_yz/run.sh b/test/unittests/cpmd_4.1/periodicity/surface_yz/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/periodicity/surface_yz/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/run_tests.py b/test/unittests/cpmd_4.1/run_tests.py
index b8f032d214660f3ed394ae868f0d80f624e85f85..132cc2e0cdb3b07c991c7e4e63f3bbc7ca33441c 100644
--- a/test/unittests/cpmd_4.1/run_tests.py
+++ b/test/unittests/cpmd_4.1/run_tests.py
@@ -685,6 +685,113 @@ class TestMDPrintSettings(unittest.TestCase):
self.assertEqual(vel, None)
self.assertEqual(forces, None)
+
+#===============================================================================
+class TestPeriodicity(unittest.TestCase):
+ """Test the parsing of cell periodicity.
+ """
+ def test_bulk(self):
+ results = get_results("periodicity/bulk")
+ periodicity = results["configuration_periodic_dimensions"]
+ self.assertTrue(np.array_equal(periodicity, np.array([True, True, True])))
+
+ def test_cluster(self):
+ results = get_results("periodicity/cluster")
+ periodicity = results["configuration_periodic_dimensions"]
+ self.assertTrue(np.array_equal(periodicity, np.array([False, False, False])))
+
+ def test_isolated(self):
+ results = get_results("periodicity/isolated")
+ periodicity = results["configuration_periodic_dimensions"]
+ self.assertTrue(np.array_equal(periodicity, np.array([False, False, False])))
+
+ def test_polymer(self):
+ results = get_results("periodicity/polymer")
+ periodicity = results["configuration_periodic_dimensions"]
+ self.assertTrue(np.array_equal(periodicity, np.array([True, False, False])))
+
+ def test_surface_xy(self):
+ results = get_results("periodicity/surface_xy")
+ periodicity = results["configuration_periodic_dimensions"]
+ self.assertTrue(np.array_equal(periodicity, np.array([True, True, False])))
+
+ def test_surface_xz(self):
+ results = get_results("periodicity/surface_xz")
+ periodicity = results["configuration_periodic_dimensions"]
+ self.assertTrue(np.array_equal(periodicity, np.array([True, False, True])))
+
+ def test_surface_yz(self):
+ results = get_results("periodicity/surface_yz")
+ periodicity = results["configuration_periodic_dimensions"]
+ self.assertTrue(np.array_equal(periodicity, np.array([False, True, True])))
+
+
+#===============================================================================
+class TestXCFunctional(unittest.TestCase):
+ """Tests that the XC functionals can be properly parsed.
+ """
+
+ def test_lda(self):
+ xc = get_result("xc_functional/lda", "XC_functional")
+ self.assertEqual(xc, "1*LDA_XC_TETER93")
+
+ def test_blyp(self):
+ xc = get_result("xc_functional/blyp", "XC_functional")
+ self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_B88")
+
+ def test_b3lyp(self):
+ xc = get_result("xc_functional/b3lyp", "XC_functional")
+ self.assertEqual(xc, "1*HYB_GGA_XC_B3LYP")
+
+ def test_pbe(self):
+ xc = get_result("xc_functional/pbe", "XC_functional")
+ self.assertEqual(xc, "1*GGA_C_PBE+1*GGA_X_PBE")
+
+ def test_olyp(self):
+ xc = get_result("xc_functional/olyp", "XC_functional")
+ self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_OPTX")
+
+ def test_hcth(self):
+ xc = get_result("xc_functional/hcth", "XC_functional")
+ self.assertEqual(xc, "1*GGA_XC_HCTH_120")
+
+ def test_pbe0(self):
+ xc = get_result("xc_functional/pbe0", "XC_functional")
+ self.assertEqual(xc, "1*HYB_GGA_XC_PBEH")
+
+ def test_bp(self):
+ xc = get_result("xc_functional/bp", "XC_functional")
+ self.assertEqual(xc, "1*GGA_C_P86+1*GGA_X_B88")
+
+ def test_xlyp(self):
+ xc = get_result("xc_functional/xlyp", "XC_functional")
+ self.assertEqual(xc, "1*GGA_XC_XLYP")
+
+ def test_pbes(self):
+ xc = get_result("xc_functional/pbes", "XC_functional")
+ self.assertEqual(xc, "1*GGA_C_PBE_SOL+1*GGA_X_PBE_SOL")
+
+ def test_revpbe(self):
+ xc = get_result("xc_functional/revpbe", "XC_functional")
+ self.assertEqual(xc, "1*GGA_C_PBE+1*GGA_X_PBE_R")
+
+ def test_tpss(self):
+ xc = get_result("xc_functional/tpss", "XC_functional")
+ self.assertEqual(xc, "1*MGGA_C_TPSS+1*MGGA_X_TPSS")
+
+ def test_b1lyp(self):
+ xc = get_result("xc_functional/b1lyp", "XC_functional")
+ self.assertEqual(xc, "1*HYB_GGA_XC_B1LYP")
+
+ def test_x3lyp(self):
+ xc = get_result("xc_functional/x3lyp", "XC_functional")
+ self.assertEqual(xc, "1*HYB_GGA_XC_X3LYP")
+
+ def test_hse06(self):
+ xc = get_result("xc_functional/hse06", "XC_functional")
+ self.assertEqual(xc, "1*HYB_GGA_XC_HSE06")
+
+
# #===============================================================================
# class TestErrors(unittest.TestCase):
# """Test misc. error stuations which may occur during the parsing.
@@ -711,44 +818,6 @@ class TestMDPrintSettings(unittest.TestCase):
# get_result("errors/unknown_input_section_parameter", "XC_functional")
-# #===============================================================================
-# class TestXCFunctional(unittest.TestCase):
- # """Tests that the XC functionals can be properly parsed.
- # """
-
- # def test_pade(self):
- # xc = get_result("XC_functional/pade", "XC_functional")
- # self.assertEqual(xc, "1*LDA_XC_TETER93")
-
- # def test_lda(self):
- # xc = get_result("XC_functional/lda", "XC_functional")
- # self.assertEqual(xc, "1*LDA_XC_TETER93")
-
- # def test_blyp(self):
- # xc = get_result("XC_functional/blyp", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_B88")
-
- # def test_b3lyp(self):
- # xc = get_result("XC_functional/b3lyp", "XC_functional")
- # self.assertEqual(xc, "1*HYB_GGA_XC_B3LYP")
-
- # def test_olyp(self):
- # xc = get_result("XC_functional/olyp", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_OPTX")
-
- # def test_hcth120(self):
- # xc = get_result("XC_functional/hcth120", "XC_functional")
- # self.assertEqual(xc, "1*GGA_XC_HCTH_120")
-
- # def test_pbe0(self):
- # xc = get_result("XC_functional/pbe0", "XC_functional")
- # self.assertEqual(xc, "1*HYB_GGA_XC_PBEH")
-
- # def test_pbe(self):
- # xc = get_result("XC_functional/pbe", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_PBE+1*GGA_X_PBE")
-
-
# #===============================================================================
# class TestSCFConvergence(unittest.TestCase):
# """Tests whether the convergence status and number of SCF step can be
@@ -764,31 +833,6 @@ class TestMDPrintSettings(unittest.TestCase):
# self.assertFalse(result)
-#===============================================================================
-# class TestForceFiles(unittest.TestCase):
- # """Tests that different force files that can be output, can actually be
- # found and parsed.
- # """
-
- # def test_single_point(self):
-
- # result = get_result("force_file/single_point", "atom_forces")
- # expected_result = convert_unit(
- # np.array([
- # [0.00000000, 0.00000000, 0.00000000],
- # [0.00000000, 0.00000001, 0.00000001],
- # [0.00000001, 0.00000001, 0.00000000],
- # [0.00000001, 0.00000000, 0.00000001],
- # [-0.00000001, -0.00000001, -0.00000001],
- # [-0.00000001, -0.00000001, -0.00000001],
- # [-0.00000001, -0.00000001, -0.00000001],
- # [-0.00000001, -0.00000001, -0.00000001],
- # ]),
- # "forceAu"
- # )
- # self.assertTrue(np.array_equal(result, expected_result))
-
-
#===============================================================================
# class TestSelfInteractionCorrectionMethod(unittest.TestCase):
# """Tests that the self-interaction correction can be properly parsed.
@@ -848,72 +892,6 @@ class TestMDPrintSettings(unittest.TestCase):
# self.assertEqual(method, "Diagonal numerical")
-# #===============================================================================
-# class TestConfigurationPeriodicDimensions(unittest.TestCase):
- # """Tests that the self-interaction correction can be properly parsed.
- # """
-
- # def test_default(self):
- # result = get_result("configuration_periodic_dimensions/default", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((True, True, True))))
-
- # def test_none(self):
- # result = get_result("configuration_periodic_dimensions/none", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((False, False, False))))
-
- # def test_x(self):
- # result = get_result("configuration_periodic_dimensions/x", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((True, False, False))))
-
- # def test_y(self):
- # result = get_result("configuration_periodic_dimensions/y", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((False, True, False))))
-
- # def test_z(self):
- # result = get_result("configuration_periodic_dimensions/z", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((False, False, True))))
-
- # def test_xy(self):
- # result = get_result("configuration_periodic_dimensions/xy", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((True, True, False))))
-
- # def test_xyz(self):
- # result = get_result("configuration_periodic_dimensions/xyz", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((True, True, True))))
-
- # def test_xz(self):
- # result = get_result("configuration_periodic_dimensions/xz", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((True, False, True))))
-
- # def test_yz(self):
- # result = get_result("configuration_periodic_dimensions/yz", "configuration_periodic_dimensions")
- # self.assertTrue(np.array_equal(result, np.array((False, True, True))))
-
-
-# #===============================================================================
-# class TestPreprocessor(unittest.TestCase):
-
- # def test_include(self):
- # result = get_result("input_preprocessing/include", "x_cp2k_CP2K_INPUT.GLOBAL.PRINT_LEVEL", optimize=False)
- # self.assertEqual(result, "LOW")
-
- # def test_variable(self):
- # result = get_result("input_preprocessing/variable", "x_cp2k_CP2K_INPUT.GLOBAL.PROJECT_NAME", optimize=False)
- # self.assertEqual(result, "variable_test")
-
- # def test_variable_multiple(self):
- # result = get_result("input_preprocessing/variable_multiple", "x_cp2k_CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF", optimize=False)
- # self.assertEqual(result, "50")
-
- # def test_comments(self):
- # result = get_result("input_preprocessing/comments", "x_cp2k_CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF", optimize=False)
- # self.assertEqual(result, "120")
-
- # def test_tabseparator(self):
- # result = get_result("input_preprocessing/tabseparator", "x_cp2k_CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF", optimize=False)
- # self.assertEqual(result, "120")
-
-
# # ===============================================================================
# class TestGeoOptTrajFormats(unittest.TestCase):
@@ -1156,5 +1134,7 @@ if __name__ == '__main__':
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDTrajFormats))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..9f3c6a19c87c7c80b139325f6c89e458fad77080
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.001439876724 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.001439876724 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bdbb6facb399c19abfc630d274e23ecba1b434e1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.000761949949 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.000761949949 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/LATEST b/test/unittests/cpmd_4.1/xc_functional/b1lyp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b1lyp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/b1lyp/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..71055cc1acf2693aac239c5e570cef49618916d7
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/b1lyp/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/input.inp b/test/unittests/cpmd_4.1/xc_functional/b1lyp/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..2679c53d69d6a8925e590b893586e9fa21239c6c
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b1lyp/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL B1LYP
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/output.out b/test/unittests/cpmd_4.1/xc_functional/b1lyp/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..0e0d90a1a2cb01e1d6a1a0210af53031915739a6
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b1lyp/output.out
@@ -0,0 +1,305 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 14:27:00.923
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/b1lyp
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/b1lyp
+ THE PROCESS ID IS: 6226
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+ DFTIN| Using the standard definition of B1LYP:
+ Chem. Phys. Lett. 1997, 274, 242-250 eq. (9)
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ HYBRID FUNCTIONAL
+ LDA EXCHANGE: SLATER 0.75
+ LDA CORRELATION: LYP 1.00
+ LYP 1.00
+ GC EXCHANGE: BECKE88 0.75
+ GC CORRELATION: LYP 1.00
+ HARTREE-FOCK EXCHANGE: 0.25
+ USE NEW HFX module T
+ USE BLOCK CYCLIC DISTRIBUTION
+ BLOCK SIZE 2
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ PUB Divergence 648.45908683719608 alpha 2.4676524270387717E-002
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.47 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.11 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.12280526 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60008106 A.U.
+ GRADIENT CORRECTION ENERGY = -0.03956134 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.242E-02 3.179E-03 -1.122805 0.000E+00 1.05
+ 2 9.736E-03 1.191E-03 -1.164132 -4.133E-02 0.96
+ 3 3.025E-03 2.818E-04 -1.166232 -2.100E-03 0.96
+ 4 5.304E-04 5.499E-05 -1.166356 -1.231E-04 0.96
+ 5 1.075E-04 1.013E-05 -1.166360 -4.885E-06 0.96
+ 6 3.095E-05 2.092E-06 -1.166361 -1.820E-07 0.96
+ 7 6.411E-06 4.422E-07 -1.166361 -9.996E-09 0.97
+ 8 1.080E-06 1.136E-07 -1.166361 -4.806E-10 1.03
+ 9 1.569E-07 2.649E-08 -1.166361 -1.344E-11 1.04
+ 10 1.824E-08 5.883E-09 -1.166361 -1.124E-12 1.00
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.440E-03 -1.611E-16 -1.658E-16
+ 2 H 6.8578 7.5589 7.5589 -1.440E-03 -2.347E-16 -2.128E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 6.77988E-09 NORM = 1.29531E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.43988E-03 NORM = 8.31313E-04
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.16636061 A.U.
+ (K) KINETIC ENERGY = 1.12375689 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47001553 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.12703097 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.69307100 A.U.
+ GRADIENT CORRECTION ENERGY = -0.04651063 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.00 0.00 12.21 12.21
+ rwfopt 1 0.00 0.00 11.73 11.73
+ updwf 11 0.00 0.00 10.63 10.63
+ forcedr 11 0.00 0.00 10.59 10.59
+ forces 11 0.00 0.00 10.58 10.58
+ vofrho 12 0.00 0.00 8.61 8.61
+ forces_a 11 0.00 0.00 8.31 8.31
+ rscpot 11 0.00 0.00 8.31 8.31
+ VOFRHOB 12 0.06 0.06 8.07 8.07
+ GCENER 12 2.60 2.60 3.88 3.88
+ INVFFTN 106 3.31 3.31 3.31 3.31
+ FWFFTN 95 2.86 2.86 2.86 2.86
+ hfx 11 0.00 0.00 1.77 1.77
+ hfx_new 11 0.02 0.02 1.77 1.77
+ xcener_old 12 1.76 1.76 1.76 1.76
+ GRADEN 12 0.21 0.21 1.51 1.51
+ hfx_compute_bl 11 0.05 0.05 1.20 1.20
+ hfxaa_new 11 0.15 0.15 1.16 1.16
+ initrun 1 0.00 0.00 1.10 1.10
+ rinitwf 1 0.00 0.00 1.10 1.10
+ ATOMWF 1 0.00 0.00 1.10 1.10
+ vpsi 13 0.06 0.06 0.60 0.60
+ VOFRHOA 12 0.03 0.03 0.54 0.54
+ block_invfft 22 0.04 0.04 0.54 0.54
+ ATRHO 1 0.35 0.35 0.38 0.38
+ rhoofr 11 0.07 0.07 0.32 0.32
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ dist_ksmat 1 0.00 0.00 0.09 0.09
+ ppener 12 0.06 0.06 0.06 0.06
+ EICALC 12 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 12.21 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 12.21 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 14:27:13.129
diff --git a/test/unittests/cpmd_4.1/xc_functional/b1lyp/run.sh b/test/unittests/cpmd_4.1/xc_functional/b1lyp/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b1lyp/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..253911e85007206854c2ea0b8523e6e81952e6a0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.002425653026 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.002425653026 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4e0900f130f51fce7ea0dd81288bbbee662432f7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.001283600303 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.001283600303 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/LATEST b/test/unittests/cpmd_4.1/xc_functional/b3lyp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b3lyp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/b3lyp/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..7edb294ae58e41127cde5e8597749a129bdfe809
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/b3lyp/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/input.inp b/test/unittests/cpmd_4.1/xc_functional/b3lyp/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..1f851d220b846a60fe71867ed61b8a336b48deb7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b3lyp/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL B3LYP
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/output.out b/test/unittests/cpmd_4.1/xc_functional/b3lyp/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..a12a445f36cb3a6a64e0b68d1ae3f62596f3a69e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b3lyp/output.out
@@ -0,0 +1,305 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:10:19.522
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/b3lyp
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/b3lyp
+ THE PROCESS ID IS: 14469
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+ DFTIN| Using the standard definition of B3LYP:
+ J. Phys. Chem. 1994 98 (45), 11623-11627
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ HYBRID FUNCTIONAL
+ LDA EXCHANGE: SLATER 0.80
+ LDA CORRELATION: VWN 0.19
+ LYP 0.81
+ GC EXCHANGE: BECKE88 0.72
+ GC CORRELATION: LYP 0.81
+ HARTREE-FOCK EXCHANGE: 0.20
+ USE NEW HFX module T
+ USE BLOCK CYCLIC DISTRIBUTION
+ BLOCK SIZE 2
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ PUB Divergence 648.45908683719608 alpha 2.4676524270387717E-002
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.48 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.39 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.12622616 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60350195 A.U.
+ GRADIENT CORRECTION ENERGY = -0.04049985 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.249E-02 3.177E-03 -1.126226 0.000E+00 1.29
+ 2 9.588E-03 1.194E-03 -1.167489 -4.126E-02 1.22
+ 3 3.003E-03 2.830E-04 -1.169586 -2.097E-03 1.19
+ 4 5.559E-04 5.667E-05 -1.169713 -1.272E-04 1.17
+ 5 1.129E-04 1.003E-05 -1.169718 -5.121E-06 1.17
+ 6 3.395E-05 2.074E-06 -1.169718 -1.847E-07 1.18
+ 7 7.101E-06 4.355E-07 -1.169718 -1.046E-08 1.17
+ 8 1.140E-06 1.197E-07 -1.169718 -4.829E-10 1.16
+ 9 1.552E-07 2.885E-08 -1.169718 -1.837E-11 1.18
+ 10 1.765E-08 6.489E-09 -1.169718 -1.177E-13 1.17
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 2.426E-03 -1.508E-16 -1.414E-16
+ 2 H 6.8578 7.5589 7.5589 -2.426E-03 -2.237E-16 -2.262E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 7.03037E-09 NORM = 1.04813E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 2.42565E-03 NORM = 1.40045E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.16971831 A.U.
+ (K) KINETIC ENERGY = 1.12393695 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47006844 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.12717963 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.69640719 A.U.
+ GRADIENT CORRECTION ENERGY = -0.04766070 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.00 0.00 14.65 14.65
+ rwfopt 1 0.00 0.00 14.16 14.16
+ updwf 11 0.00 0.00 12.77 12.77
+ forcedr 11 0.00 0.00 12.73 12.73
+ forces 11 0.00 0.00 12.73 12.73
+ vofrho 12 0.00 0.00 10.82 10.82
+ forces_a 11 0.00 0.00 10.31 10.31
+ rscpot 11 0.00 0.00 10.31 10.31
+ VOFRHOB 12 0.06 0.06 10.25 10.25
+ GCENER 12 2.67 2.67 4.01 4.01
+ xcener_old 12 3.64 3.64 3.64 3.64
+ INVFFTN 106 3.59 3.59 3.59 3.59
+ FWFFTN 95 2.98 2.98 2.98 2.98
+ hfx 11 0.00 0.00 1.88 1.88
+ hfx_new 11 0.03 0.03 1.88 1.88
+ GRADEN 12 0.23 0.23 1.64 1.64
+ initrun 1 0.00 0.00 1.39 1.39
+ rinitwf 1 0.00 0.00 1.39 1.39
+ ATOMWF 1 0.00 0.00 1.39 1.39
+ hfx_compute_bl 11 0.05 0.05 1.28 1.28
+ hfxaa_new 11 0.17 0.17 1.23 1.23
+ vpsi 13 0.06 0.06 0.65 0.65
+ block_invfft 22 0.04 0.04 0.58 0.58
+ VOFRHOA 12 0.03 0.03 0.57 0.57
+ ATRHO 1 0.36 0.36 0.41 0.41
+ rhoofr 11 0.08 0.08 0.35 0.35
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.07 0.07 0.07 0.07
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 14.65 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 14.65 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:10:34.169
diff --git a/test/unittests/cpmd_4.1/xc_functional/b3lyp/run.sh b/test/unittests/cpmd_4.1/xc_functional/b3lyp/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/b3lyp/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/blyp/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..eec078fb29f15e86bed41338b95a34d7c966f6a9
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/blyp/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.004481737054 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.004481737054 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/blyp/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..5f91356db56c569ebb59b299725ee1d9ddbe407e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/blyp/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.002371633114 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.002371633114 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/LATEST b/test/unittests/cpmd_4.1/xc_functional/blyp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/blyp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/blyp/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..fcb89977d1b883cb4ce8e19473ae807c4c4b0d98
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/blyp/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/input.inp b/test/unittests/cpmd_4.1/xc_functional/blyp/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..37046795e5666328c51d50054a4ad9ec1f3d9ad6
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/blyp/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL BLYP
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/output.out b/test/unittests/cpmd_4.1/xc_functional/blyp/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..ad0bcac45c25602c016416f2a44a743dc82ef34e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/blyp/output.out
@@ -0,0 +1,297 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:07:07.651
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/blyp
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/blyp
+ THE PROCESS ID IS: 14084
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: SLATER (ALPHA = 0.66667)
+ LDA CORRELATION: LEE, YANG & PARR
+ [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)]
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ EXCHANGE ENERGY
+ [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
+ PARAMETER BETA: 0.004200
+ CORRELATION ENERGY
+ [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.48 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.58 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.12063036 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.59790615 A.U.
+ GRADIENT CORRECTION ENERGY = -0.05835056 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.099E-02 3.279E-03 -1.120630 0.000E+00 0.73
+ 2 8.819E-03 1.239E-03 -1.162887 -4.226E-02 0.69
+ 3 3.137E-03 3.027E-04 -1.165093 -2.206E-03 0.67
+ 4 5.584E-04 5.733E-05 -1.165226 -1.329E-04 0.87
+ 5 1.393E-04 1.009E-05 -1.165231 -4.751E-06 0.75
+ 6 4.270E-05 1.883E-06 -1.165231 -1.765E-07 1.18
+ 7 8.268E-06 4.480E-07 -1.165231 -9.248E-09 0.88
+ 8 1.438E-06 1.483E-07 -1.165231 -4.644E-10 0.90
+ 9 1.811E-07 3.424E-08 -1.165231 -2.572E-11 0.83
+ 10 2.632E-08 8.883E-09 -1.165231 -1.742E-12 0.81
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 4.482E-03 -1.638E-16 -1.315E-16
+ 2 H 6.8578 7.5589 7.5589 -4.482E-03 -2.217E-16 -1.989E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 6.81815E-09 NORM = 1.26004E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 4.48174E-03 NORM = 2.58753E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.16523116 A.U.
+ (K) KINETIC ENERGY = 1.12871636 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.46992447 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.13219509 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.69182796 A.U.
+ GRADIENT CORRECTION ENERGY = -0.06898372 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.00 0.00 10.94 10.94
+ rwfopt 1 0.01 0.01 10.46 10.46
+ updwf 11 0.00 0.00 8.88 8.88
+ forcedr 11 0.00 0.00 8.83 8.83
+ forces 11 0.00 0.00 8.83 8.83
+ vofrho 12 0.00 0.00 8.81 8.81
+ forces_a 11 0.00 0.00 8.17 8.17
+ rscpot 11 0.00 0.00 8.17 8.17
+ VOFRHOB 12 0.09 0.09 8.08 8.08
+ GCENER 12 2.19 2.19 3.82 3.82
+ INVFFTN 73 3.14 3.14 3.14 3.14
+ FWFFTN 73 2.92 2.92 2.92 2.92
+ GRADEN 12 0.30 0.30 2.02 2.02
+ initrun 1 0.00 0.00 1.58 1.58
+ rinitwf 1 0.00 0.00 1.58 1.58
+ ATOMWF 1 0.00 0.00 1.58 1.58
+ xcener_new 12 0.05 0.05 1.03 1.03
+ lypuu 12 0.98 0.98 0.98 0.98
+ vpsi 13 0.07 0.07 0.77 0.77
+ VOFRHOA 12 0.03 0.03 0.73 0.73
+ rhoofr 11 0.10 0.10 0.42 0.42
+ ATRHO 1 0.36 0.36 0.40 0.40
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.11 0.11
+ ppener 12 0.11 0.11 0.11 0.11
+ NUMPW 1 0.10 0.10 0.10 0.10
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ EICALC 12 0.05 0.05 0.05 0.05
+ odiis 11 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 10.94 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 10.94 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:07:18.590
diff --git a/test/unittests/cpmd_4.1/xc_functional/blyp/run.sh b/test/unittests/cpmd_4.1/xc_functional/blyp/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/blyp/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/bp/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/bp/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..a5f85b061b3e5dd040df86efaee08993fad64e83
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/bp/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.007053622414 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.007053622414 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/bp/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/bp/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d912cc0993784d6de8349ea5a76e49a2ad6a323
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/bp/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.003732616235 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.003732616235 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/bp/LATEST b/test/unittests/cpmd_4.1/xc_functional/bp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/bp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/bp/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/bp/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..7d21092e7463132a07f1ff1d87b4424b817d2575
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/bp/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/bp/input.inp b/test/unittests/cpmd_4.1/xc_functional/bp/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..6f69ae1f0047a86c37cf49dd8fc1d30c57b0a31e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/bp/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL BP
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/bp/output.out b/test/unittests/cpmd_4.1/xc_functional/bp/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..c5368fff205e82aee4fac26878475b64180b1f3d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/bp/output.out
@@ -0,0 +1,297 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:19:46.169
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/bp
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/bp
+ THE PROCESS ID IS: 15768
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ EXCHANGE ENERGY
+ [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
+ PARAMETER BETA: 0.004200
+ CORRELATION ENERGY
+ [J.P. PERDEW, PHYS. REV. B 33, 8822 (1986)]
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.50 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.55 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13033009 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60760588 A.U.
+ GRADIENT CORRECTION ENERGY = -0.03343238 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.313E-02 3.109E-03 -1.130330 0.000E+00 0.69
+ 2 9.700E-03 1.175E-03 -1.170781 -4.045E-02 0.67
+ 3 2.617E-03 2.767E-04 -1.172824 -2.043E-03 0.72
+ 4 5.520E-04 6.045E-05 -1.172936 -1.125E-04 0.69
+ 5 1.221E-04 1.098E-05 -1.172942 -5.357E-06 0.67
+ 6 4.055E-05 2.159E-06 -1.172942 -1.915E-07 0.66
+ 7 8.494E-06 4.143E-07 -1.172942 -1.061E-08 0.65
+ 8 1.734E-06 1.427E-07 -1.172942 -4.949E-10 0.66
+ 9 2.150E-07 3.224E-08 -1.172942 -2.553E-11 0.66
+ 10 2.499E-08 9.111E-09 -1.172942 -1.418E-12 0.66
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 7.054E-03 -2.041E-16 -2.026E-16
+ 2 H 6.8578 7.5589 7.5589 -7.054E-03 -2.636E-16 -2.276E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 9.02919E-09 NORM = 1.55926E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 7.05362E-03 NORM = 4.07241E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.17294185 A.U.
+ (K) KINETIC ENERGY = 1.12442033 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47030926 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.12699323 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.70005969 A.U.
+ GRADIENT CORRECTION ENERGY = -0.04089230 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 9.22 9.22
+ rwfopt 1 0.00 0.00 8.72 8.72
+ vofrho 12 0.00 0.00 7.25 7.25
+ updwf 11 0.00 0.00 7.17 7.17
+ forcedr 11 0.00 0.00 7.13 7.13
+ forces 11 0.00 0.00 7.13 7.13
+ VOFRHOB 12 0.06 0.06 6.67 6.67
+ forces_a 11 0.00 0.00 6.57 6.57
+ rscpot 11 0.00 0.00 6.57 6.57
+ GCENER 12 2.01 2.01 3.35 3.35
+ INVFFTN 73 2.64 2.64 2.64 2.64
+ FWFFTN 73 2.41 2.41 2.41 2.41
+ GRADEN 12 0.24 0.24 1.69 1.69
+ initrun 1 0.00 0.00 1.55 1.55
+ rinitwf 1 0.00 0.00 1.55 1.55
+ ATOMWF 1 0.00 0.00 1.55 1.55
+ xcener_new 12 0.04 0.04 0.66 0.66
+ vpsi 13 0.06 0.06 0.65 0.65
+ mikeu 12 0.62 0.62 0.62 0.62
+ VOFRHOA 12 0.03 0.03 0.58 0.58
+ ATRHO 1 0.36 0.36 0.41 0.41
+ rhoofr 11 0.07 0.07 0.35 0.35
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.11 0.11
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.06 0.06 0.06 0.06
+ EICALC 12 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 9.23 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 9.23 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:19:55.396
diff --git a/test/unittests/cpmd_4.1/xc_functional/bp/run.sh b/test/unittests/cpmd_4.1/xc_functional/bp/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/bp/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/hcth/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/hcth/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..97d890e047d74bd07bb82ebc2d293fd40dedab23
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hcth/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.003206946889 0.000000000000 0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.003206953575 0.000000000000 0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/hcth/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/hcth/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cd6e4c9adee4ec6f043db67284b02f9efe7838e3
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hcth/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.001697043210 0.000000000000 0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.001697046748 0.000000000000 0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/hcth/LATEST b/test/unittests/cpmd_4.1/xc_functional/hcth/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hcth/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/hcth/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/hcth/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..662fed83188ca0bc8359cee65c10437f8464882a
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/hcth/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/hcth/input.inp b/test/unittests/cpmd_4.1/xc_functional/hcth/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..32e4ded17e3ecae2e9630c758a5cb0146747cd6c
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hcth/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL HCTH
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/hcth/output.out b/test/unittests/cpmd_4.1/xc_functional/hcth/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..ced95c0ac90a573b5425acbb10120aff512af3ef
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hcth/output.out
@@ -0,0 +1,293 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:15:17.542
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/hcth
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/hcth
+ THE PROCESS ID IS: 15309
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA CORRELATION: NONE
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ HCTH/120 XC FUNCTIONAL [HCTH: N.C. HANDY ET AL. JCP 109, 6264 (1998)]
+
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.51 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.09 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13412626 A.U.
+ (K) KINETIC ENERGY = 0.81477586 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48467075 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84922562 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.61500575 A.U.
+ GRADIENT CORRECTION ENERGY = -0.61500575 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.248E-02 3.206E-03 -1.134126 0.000E+00 0.81
+ 2 9.437E-03 1.270E-03 -1.179374 -4.525E-02 0.87
+ 3 3.395E-03 3.617E-04 -1.182078 -2.704E-03 0.89
+ 4 5.717E-04 9.958E-05 -1.182302 -2.238E-04 0.98
+ 5 1.355E-04 3.107E-05 -1.182317 -1.549E-05 0.77
+ 6 3.127E-05 1.100E-05 -1.182319 -1.512E-06 0.78
+ 7 8.953E-06 3.344E-06 -1.182319 -2.043E-07 0.73
+ 8 4.311E-06 7.746E-07 -1.182319 -1.932E-08 0.74
+ 9 1.363E-06 1.159E-07 -1.182319 -1.023E-09 0.72
+ 10 1.519E-07 2.162E-08 -1.182319 -2.727E-11 0.73
+ 11 3.949E-08 6.785E-09 -1.182319 -6.255E-13 0.71
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 3.207E-03 1.687E-15 1.746E-15
+ 2 H 6.8578 7.5589 7.5589 -3.207E-03 1.639E-15 1.700E-15
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 5.72203E-09 NORM = 1.80315E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 3.20695E-03 NORM = 1.85153E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.18231910 A.U.
+ (K) KINETIC ENERGY = 1.13377134 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.46918776 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.13491822 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.71198447 A.U.
+ GRADIENT CORRECTION ENERGY = -0.71198447 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 10.84 10.84
+ rwfopt 1 0.00 0.00 10.33 10.33
+ updwf 12 0.00 0.00 9.24 9.24
+ forcedr 12 0.00 0.00 9.19 9.19
+ forces 12 0.00 0.00 9.19 9.19
+ vofrho 13 0.00 0.00 8.70 8.70
+ forces_a 12 0.00 0.00 8.53 8.53
+ rscpot 12 0.00 0.00 8.53 8.53
+ VOFRHOB 13 0.07 0.07 7.99 7.99
+ GCENER 13 3.13 3.13 4.78 4.78
+ INVFFTN 79 3.08 3.08 3.08 3.08
+ FWFFTN 79 2.99 2.99 2.99 2.99
+ GRADEN 13 0.27 0.27 1.98 1.98
+ initrun 1 0.00 0.00 1.09 1.09
+ rinitwf 1 0.00 0.00 1.09 1.09
+ ATOMWF 1 0.00 0.00 1.09 1.09
+ vpsi 14 0.08 0.08 0.76 0.76
+ VOFRHOA 13 0.03 0.03 0.71 0.71
+ ATRHO 1 0.37 0.37 0.41 0.41
+ rhoofr 12 0.09 0.09 0.40 0.40
+ rinit 1 0.00 0.00 0.27 0.27
+ rggen 1 0.01 0.01 0.27 0.27
+ loadpa 1 0.01 0.01 0.27 0.27
+ NUMPW 1 0.11 0.11 0.11 0.11
+ loadpa_c 1 0.10 0.10 0.10 0.10
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ ppener 13 0.09 0.09 0.09 0.09
+ EICALC 13 0.06 0.06 0.06 0.06
+ odiis 12 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 10.84 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 10.84 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:15:28.381
diff --git a/test/unittests/cpmd_4.1/xc_functional/hcth/run.sh b/test/unittests/cpmd_4.1/xc_functional/hcth/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hcth/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/hse06/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/hse06/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..a31257da9f32b72cc95c6d5c44af974ceb9a2107
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hse06/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.004255160526 0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.004255160526 0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/hse06/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/hse06/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..48c999e11ff394aa417e2be6da428ce678d619e4
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hse06/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.002251733979 0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.002251733979 0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/hse06/LATEST b/test/unittests/cpmd_4.1/xc_functional/hse06/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hse06/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/hse06/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/hse06/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..d7b702889340d1de85cd340d564cc7b7a82678d1
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/hse06/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/hse06/input.inp b/test/unittests/cpmd_4.1/xc_functional/hse06/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..ec2fde5fb30f305352ce3a04339dd082ed2c2a16
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hse06/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL HSE06
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/hse06/output.out b/test/unittests/cpmd_4.1/xc_functional/hse06/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..1e489a7c4d27bed438c8f39d41b9db650035b01d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hse06/output.out
@@ -0,0 +1,307 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 14:32:52.881
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/hse06
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/hse06
+ THE PROCESS ID IS: 6816
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ HYBRID FUNCTIONAL
+ LDA EXCHANGE: SLATER 1.00
+ LDA CORRELATION: PERDEW & ZUNGER 1.00
+ GC EXCHANGE: PBE 1.00
+ GC CORRELATION: PBE 1.00
+ HARTREE-FOCK EXCHANGE: 0.25
+ HYBRID HSE06 FUNCTIONAL
+ SCREENED EXACT EXCHANGE USING ERFC(A*R)/R
+ SCREENING PARAMETER [BOHR^-1]: 0.106
+ USING COMPENSATING PBE-SR
+ USE NEW HFX module T
+ USE BLOCK CYCLIC DISTRIBUTION
+ BLOCK SIZE 2
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ PUB AA 0.14285714285714285 22.249911000356001
+ PUB Divergence SRXA2 ( 245.83048627921926 , 0.0000000000000000 )
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.50 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.88 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.12274590 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60002170 A.U.
+ GRADIENT CORRECTION ENERGY = 0.08780119 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.439E-02 2.973E-03 -1.122746 0.000E+00 2.08
+ 2 9.857E-03 1.127E-03 -1.162499 -3.975E-02 1.97
+ 3 2.973E-03 2.785E-04 -1.164577 -2.077E-03 2.10
+ 4 5.553E-04 6.252E-05 -1.164711 -1.349E-04 1.98
+ 5 1.218E-04 1.298E-05 -1.164718 -6.381E-06 2.03
+ 6 2.852E-05 2.749E-06 -1.164718 -3.161E-07 2.05
+ 7 6.077E-06 4.953E-07 -1.164718 -1.479E-08 1.99
+ 8 8.961E-07 1.030E-07 -1.164718 -8.290E-10 1.98
+ 9 1.664E-07 2.894E-08 -1.164718 -1.025E-11 2.02
+ 10 2.772E-08 6.952E-09 -1.164718 -6.402E-12 2.00
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 4.255E-03 3.146E-15 -8.130E-16
+ 2 H 6.8578 7.5589 7.5589 -4.255E-03 3.102E-15 -8.716E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 7.92561E-09 NORM = 1.17756E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 4.25516E-03 NORM = 2.45672E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.16471816 A.U.
+ (K) KINETIC ENERGY = 1.11990488 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47025487 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.12218000 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.69218817 A.U.
+ GRADIENT CORRECTION ENERGY = 0.10334312 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 23.80 23.80
+ rwfopt 1 0.00 0.00 23.31 23.31
+ updwf 11 0.00 0.00 21.42 21.42
+ forcedr 11 0.00 0.00 21.38 21.38
+ forces 11 0.00 0.00 21.38 21.38
+ vofrho 12 0.00 0.00 20.24 20.24
+ VOFRHOB 12 0.06 0.06 19.71 19.71
+ forces_a 11 0.00 0.00 19.16 19.16
+ rscpot 11 0.00 0.00 19.16 19.16
+ GCENER 12 14.57 14.57 15.78 15.78
+ INVFFTN 106 3.24 3.24 3.24 3.24
+ FWFFTN 95 2.77 2.77 2.77 2.77
+ initrun 1 0.00 0.00 1.88 1.88
+ rinitwf 1 0.00 0.00 1.88 1.88
+ ATOMWF 1 0.00 0.00 1.88 1.88
+ hfx 11 0.00 0.00 1.73 1.73
+ hfx_new 11 0.02 0.02 1.73 1.73
+ xcener_old 12 1.56 1.56 1.56 1.56
+ GRADEN 12 0.20 0.20 1.47 1.47
+ hfx_compute_bl 11 0.05 0.05 1.18 1.18
+ hfxaa_new 11 0.15 0.15 1.13 1.13
+ vpsi 13 0.05 0.05 0.58 0.58
+ VOFRHOA 12 0.03 0.03 0.53 0.53
+ block_invfft 22 0.04 0.04 0.53 0.53
+ ATRHO 1 0.35 0.35 0.39 0.39
+ rhoofr 11 0.07 0.07 0.32 0.32
+ rinit 1 0.00 0.00 0.25 0.25
+ rggen 1 0.01 0.01 0.25 0.25
+ loadpa 1 0.01 0.01 0.25 0.25
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.09 0.09 0.09 0.09
+ dist_ksmat 1 0.00 0.00 0.09 0.09
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.06 0.06 0.06 0.06
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 23.81 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 23.81 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 14:33:16.687
diff --git a/test/unittests/cpmd_4.1/xc_functional/hse06/run.sh b/test/unittests/cpmd_4.1/xc_functional/hse06/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/hse06/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/lda/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/lda/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..4fc346d8d03ee55cc5ed943b11eb14af91be77a4
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/lda/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.017798524379 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.017798524379 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/lda/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/lda/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b13c48d0b6644a53a06502a83cea74fb0265e4e1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/lda/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.009418573488 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.009418573488 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/lda/LATEST b/test/unittests/cpmd_4.1/xc_functional/lda/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/lda/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/lda/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/lda/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..88b00a1a01f06fe6a5955b36cc01256a544cf1ce
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/lda/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/lda/input.inp b/test/unittests/cpmd_4.1/xc_functional/lda/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..c1b5c8a868f3b0aec8910af9399c6bfabec9fa3d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/lda/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL LDA
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/lda/output.out b/test/unittests/cpmd_4.1/xc_functional/lda/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..2db671757709f192605677634c9f7e5cfc52354b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/lda/output.out
@@ -0,0 +1,286 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:05:42.483
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/lda
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/lda
+ THE PROCESS ID IS: 13820
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.48 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 0.89 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09689770 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 3.816E-02 2.886E-03 -1.096898 0.000E+00 0.21
+ 2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.22
+ 3 2.736E-03 2.293E-04 -1.132376 -1.572E-03 0.26
+ 4 6.115E-04 4.235E-05 -1.132456 -8.056E-05 0.27
+ 5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.25
+ 6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.24
+ 7 6.288E-06 4.459E-07 -1.132460 -7.717E-09 0.23
+ 8 7.941E-07 1.282E-07 -1.132460 -4.283E-10 0.25
+ 9 1.237E-07 2.861E-08 -1.132460 -1.992E-11 0.25
+ 10 2.278E-08 5.401E-09 -1.132460 -8.606E-13 0.24
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.780E-02 -1.104E-16 -9.425E-17
+ 2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.867E-16 -1.490E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 1.15980E-08 NORM = 1.11525E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.77985E-02 NORM = 1.02760E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13245953 A.U.
+ (K) KINETIC ENERGY = 1.09007149 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319176 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902228 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65031699 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.00 0.00 3.94 3.94
+ rwfopt 1 0.00 0.00 3.47 3.47
+ updwf 11 0.00 0.00 2.57 2.57
+ forcedr 11 0.00 0.00 2.53 2.53
+ forces 11 0.00 0.00 2.53 2.53
+ forces_a 11 0.00 0.00 1.94 1.94
+ rscpot 11 0.00 0.00 1.94 1.94
+ vofrho 12 0.00 0.00 1.92 1.92
+ VOFRHOB 12 0.05 0.05 1.27 1.27
+ INVFFTN 37 1.20 1.20 1.20 1.20
+ initrun 1 0.00 0.00 0.89 0.89
+ rinitwf 1 0.00 0.00 0.89 0.89
+ ATOMWF 1 0.00 0.00 0.89 0.89
+ FWFFTN 25 0.77 0.77 0.77 0.77
+ xcener_new 12 0.04 0.04 0.69 0.69
+ vpsi 13 0.07 0.07 0.69 0.69
+ VOFRHOA 12 0.03 0.03 0.65 0.65
+ mikeu 12 0.65 0.65 0.65 0.65
+ ATRHO 1 0.39 0.39 0.43 0.43
+ rhoofr 11 0.09 0.09 0.37 0.37
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.11 0.11
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.08 0.08 0.08 0.08
+ EICALC 12 0.05 0.05 0.05 0.05
+ odiis 11 0.04 0.04 0.04 0.04
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ PUTPS 1 0.01 0.01 0.01 0.01
+ potfor 1 0.01 0.01 0.01 0.01
+ fftprp 1 0.01 0.01 0.01 0.01
+ forces_b 11 0.00 0.00 0.00 0.00
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 3.94 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 3.94 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:05:46.424
diff --git a/test/unittests/cpmd_4.1/xc_functional/lda/run.sh b/test/unittests/cpmd_4.1/xc_functional/lda/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/lda/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/olyp/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/olyp/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..ef4ec6dfab521a2aa94550aceb96454f31e55b91
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/olyp/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.003651184644 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.003651184644 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/olyp/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/olyp/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..f86144b536d7031eae31dd8964a99885a5d47db4
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/olyp/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.001932123706 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.001932123706 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/olyp/LATEST b/test/unittests/cpmd_4.1/xc_functional/olyp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/olyp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/olyp/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/olyp/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..665153ce87bea2894cadb435c3a38a7b1e1182e1
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/olyp/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/olyp/input.inp b/test/unittests/cpmd_4.1/xc_functional/olyp/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..2e550b05384cad3de2aa93292b931122910801eb
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/olyp/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL OLYP
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/olyp/output.out b/test/unittests/cpmd_4.1/xc_functional/olyp/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..baa958c23e715a1b465f6e5ddd8c04d69f1c237f
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/olyp/output.out
@@ -0,0 +1,295 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:14:18.521
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/olyp
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/olyp
+ THE PROCESS ID IS: 15101
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA CORRELATION: LEE, YANG & PARR
+ [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)]
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ OPTX XC FUNCTIONAL [OPTX: N.C. HANDY ET AL. JCP 116, 5411 (2002)]
+ CORRELATION ENERGY
+ [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.48 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.11 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.12475663 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60203243 A.U.
+ GRADIENT CORRECTION ENERGY = -0.54856088 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.037E-02 3.101E-03 -1.124757 0.000E+00 0.72
+ 2 7.167E-03 1.237E-03 -1.167675 -4.292E-02 1.17
+ 3 4.170E-03 3.562E-04 -1.170357 -2.682E-03 0.72
+ 4 6.284E-04 6.430E-05 -1.170582 -2.252E-04 0.55
+ 5 1.697E-04 1.310E-05 -1.170588 -6.030E-06 0.65
+ 6 6.192E-05 2.427E-06 -1.170588 -3.032E-07 0.88
+ 7 1.360E-05 5.062E-07 -1.170588 -1.688E-08 0.76
+ 8 1.323E-06 2.443E-07 -1.170588 -1.439E-09 0.56
+ 9 2.070E-07 7.341E-08 -1.170588 -5.337E-11 0.54
+ 10 3.070E-08 1.063E-08 -1.170588 5.426E-12 0.54
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 3.651E-03 -2.120E-16 -1.720E-16
+ 2 H 6.8578 7.5589 7.5589 -3.651E-03 -2.626E-16 -1.886E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 1.66624E-08 NORM = 1.78651E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 3.65118E-03 NORM = 2.10801E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.17058806 A.U.
+ (K) KINETIC ENERGY = 1.13420737 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.46900617 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.13564265 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.70014661 A.U.
+ GRADIENT CORRECTION ENERGY = -0.64178037 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.00 0.00 9.32 9.32
+ rwfopt 1 0.01 0.01 8.84 8.84
+ updwf 11 0.00 0.00 7.73 7.73
+ forcedr 11 0.00 0.00 7.71 7.71
+ forces 11 0.00 0.00 7.71 7.71
+ vofrho 12 0.00 0.00 7.50 7.50
+ forces_a 11 0.00 0.00 7.23 7.23
+ rscpot 11 0.00 0.00 7.23 7.23
+ VOFRHOB 12 0.08 0.08 6.99 6.99
+ GCENER 12 2.07 2.07 3.19 3.19
+ INVFFTN 73 2.47 2.47 2.47 2.47
+ FWFFTN 73 2.19 2.19 2.19 2.19
+ GRADEN 12 0.27 0.27 1.76 1.76
+ initrun 1 0.00 0.00 1.11 1.11
+ rinitwf 1 0.00 0.00 1.11 1.11
+ ATOMWF 1 0.00 0.00 1.11 1.11
+ xcener_old 12 1.06 1.06 1.06 1.06
+ vpsi 13 0.06 0.06 0.55 0.55
+ VOFRHOA 12 0.03 0.03 0.51 0.51
+ ATRHO 1 0.37 0.37 0.42 0.42
+ rhoofr 11 0.09 0.09 0.34 0.34
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.26 0.26
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.10 0.10 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.08 0.08
+ ppener 12 0.06 0.06 0.06 0.06
+ loadpa_a 1 0.05 0.05 0.05 0.05
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.02 0.02 0.03 0.03
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 9.32 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 9.33 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:14:27.845
diff --git a/test/unittests/cpmd_4.1/xc_functional/olyp/run.sh b/test/unittests/cpmd_4.1/xc_functional/olyp/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/olyp/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/pbe/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..deab356d4cc222a363fec6c16acfe83998fe902c
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.007566827282 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.007566827282 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/pbe/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..36474eb4659af69a217fdd1ded8e86a0fc2ee208
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.004004192556 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.004004192556 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe/LATEST b/test/unittests/cpmd_4.1/xc_functional/pbe/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/pbe/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..dd3d5f71779bb8585775d9e5c9f61ccb1c0aaa81
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/pbe/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe/input.inp b/test/unittests/cpmd_4.1/xc_functional/pbe/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..1d72377b727ef1ef918a08d70df39d441bf8fa58
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL PBE
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe/output.out b/test/unittests/cpmd_4.1/xc_functional/pbe/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..4d414502479ee724a5423fc3938df9c44bf20961
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe/output.out
@@ -0,0 +1,296 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:11:44.658
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/pbe
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/pbe
+ THE PROCESS ID IS: 14684
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ EXCHANGE ENERGY
+ [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
+ CORRELATION ENERGY
+ [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.48 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.55 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.11909497 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.59637076 A.U.
+ GRADIENT CORRECTION ENERGY = -0.02219727 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.169E-02 3.067E-03 -1.119095 0.000E+00 0.74
+ 2 8.837E-03 1.175E-03 -1.159298 -4.020E-02 0.69
+ 3 3.185E-03 2.989E-04 -1.161472 -2.174E-03 0.68
+ 4 6.233E-04 6.023E-05 -1.161611 -1.395E-04 0.69
+ 5 1.525E-04 1.156E-05 -1.161617 -5.479E-06 0.68
+ 6 4.654E-05 2.180E-06 -1.161617 -2.413E-07 0.69
+ 7 9.923E-06 4.474E-07 -1.161617 -1.362E-08 0.70
+ 8 1.102E-06 1.658E-07 -1.161617 -5.742E-10 0.72
+ 9 1.153E-07 4.646E-08 -1.161617 -3.541E-11 0.72
+ 10 2.783E-08 8.514E-09 -1.161617 -2.000E-12 0.68
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 7.567E-03 -1.813E-16 -1.444E-16
+ 2 H 6.8578 7.5589 7.5589 -7.567E-03 -3.006E-16 -2.315E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 1.28566E-08 NORM = 1.39552E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 7.56683E-03 NORM = 4.36871E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.16161695 A.U.
+ (K) KINETIC ENERGY = 1.12274811 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47031362 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.12605222 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.68799923 A.U.
+ GRADIENT CORRECTION ENERGY = -0.02956256 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.00 0.00 9.47 9.47
+ rwfopt 1 0.00 0.00 8.99 8.99
+ vofrho 12 0.00 0.00 7.49 7.49
+ updwf 11 0.00 0.00 7.44 7.44
+ forcedr 11 0.00 0.00 7.40 7.40
+ forces 11 0.00 0.00 7.40 7.40
+ VOFRHOB 12 0.07 0.07 6.90 6.90
+ forces_a 11 0.00 0.00 6.82 6.82
+ rscpot 11 0.00 0.00 6.82 6.82
+ GCENER 12 2.18 2.18 3.58 3.58
+ INVFFTN 73 2.69 2.69 2.69 2.69
+ FWFFTN 73 2.45 2.45 2.45 2.45
+ GRADEN 12 0.23 0.23 1.67 1.67
+ initrun 1 0.00 0.00 1.55 1.55
+ rinitwf 1 0.00 0.00 1.55 1.55
+ ATOMWF 1 0.00 0.00 1.55 1.55
+ vpsi 13 0.07 0.07 0.69 0.69
+ xcener_new 12 0.04 0.04 0.67 0.67
+ mikeu 12 0.62 0.62 0.62 0.62
+ VOFRHOA 12 0.03 0.03 0.59 0.59
+ ATRHO 1 0.36 0.36 0.41 0.41
+ rhoofr 11 0.08 0.08 0.36 0.36
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.11 0.11
+ RINFORCE 1 0.00 0.00 0.11 0.11
+ NUMPW 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.07 0.07 0.07 0.07
+ EICALC 12 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 9.46 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 9.47 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:11:54.126
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe/run.sh b/test/unittests/cpmd_4.1/xc_functional/pbe/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe0/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/pbe0/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..bce909ad02ef59f4ba6b1f0172ba578f83c95f07
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe0/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.004081724159 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.004081724159 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe0/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/pbe0/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..c642631de5c0fe486d937f118b0d3be0079c2fc9
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe0/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.002159955406 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.002159955406 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe0/LATEST b/test/unittests/cpmd_4.1/xc_functional/pbe0/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe0/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe0/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/pbe0/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..a15b70bd72328853ae54a3dbf51b2bfb1d911329
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/pbe0/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe0/input.inp b/test/unittests/cpmd_4.1/xc_functional/pbe0/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..2055a7d3d51026f0421a9455acfea77a0262851d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe0/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL PBE0
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe0/output.out b/test/unittests/cpmd_4.1/xc_functional/pbe0/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..d610df670f89e348985f3de69ce5e402ed632bb2
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe0/output.out
@@ -0,0 +1,303 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:17:56.116
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/pbe0
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/pbe0
+ THE PROCESS ID IS: 15587
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ HYBRID FUNCTIONAL
+ LDA EXCHANGE: SLATER 0.75
+ LDA CORRELATION: VWN 1.00
+ GC EXCHANGE: PBE 0.75
+ GC CORRELATION: PBE 1.00
+ HARTREE-FOCK EXCHANGE: 0.25
+ HYBRID PBE0 FUNCTIONAL
+ USE NEW HFX module T
+ USE BLOCK CYCLIC DISTRIBUTION
+ BLOCK SIZE 2
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ PUB Divergence 648.45908683719608 alpha 2.4676524270387717E-002
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.49 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.50 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.12359209 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60086788 A.U.
+ GRADIENT CORRECTION ENERGY = -0.00521549 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.380E-02 2.977E-03 -1.123592 0.000E+00 1.44
+ 2 9.810E-03 1.129E-03 -1.163384 -3.979E-02 1.41
+ 3 3.009E-03 2.771E-04 -1.165450 -2.066E-03 1.43
+ 4 5.775E-04 5.972E-05 -1.165579 -1.288E-04 1.42
+ 5 1.231E-04 1.211E-05 -1.165585 -6.190E-06 1.47
+ 6 3.274E-05 2.376E-06 -1.165585 -2.787E-07 1.41
+ 7 7.082E-06 4.189E-07 -1.165585 -1.279E-08 1.47
+ 8 9.619E-07 1.030E-07 -1.165585 -4.646E-10 1.42
+ 9 1.492E-07 3.070E-08 -1.165585 -1.960E-11 1.43
+ 10 2.343E-08 6.462E-09 -1.165585 -1.091E-12 1.45
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 4.082E-03 -2.122E-16 -1.745E-16
+ 2 H 6.8578 7.5589 7.5589 -4.082E-03 -2.788E-16 -2.067E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 6.93033E-09 NORM = 1.14264E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 4.08172E-03 NORM = 2.35658E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.16558527 A.U.
+ (K) KINETIC ENERGY = 1.11998138 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47024131 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.12232820 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.69299714 A.U.
+ GRADIENT CORRECTION ENERGY = -0.00934032 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.00 0.00 17.36 17.36
+ rwfopt 1 0.00 0.00 16.87 16.87
+ updwf 11 0.00 0.00 15.37 15.37
+ forcedr 11 0.00 0.00 15.32 15.32
+ forces 11 0.00 0.00 15.32 15.32
+ vofrho 12 0.00 0.00 13.49 13.49
+ VOFRHOB 12 0.06 0.06 12.90 12.90
+ forces_a 11 0.00 0.00 12.87 12.87
+ rscpot 11 0.00 0.00 12.87 12.87
+ GCENER 12 6.14 6.14 7.55 7.55
+ INVFFTN 106 3.64 3.64 3.64 3.64
+ FWFFTN 95 3.11 3.11 3.11 3.11
+ xcener_old 12 2.69 2.69 2.69 2.69
+ hfx 11 0.00 0.00 1.90 1.90
+ hfx_new 11 0.03 0.03 1.90 1.90
+ GRADEN 12 0.22 0.22 1.65 1.65
+ initrun 1 0.00 0.00 1.50 1.50
+ rinitwf 1 0.00 0.00 1.50 1.50
+ ATOMWF 1 0.00 0.00 1.50 1.50
+ hfx_compute_bl 11 0.05 0.05 1.28 1.28
+ hfxaa_new 11 0.16 0.16 1.23 1.23
+ vpsi 13 0.07 0.07 0.66 0.66
+ VOFRHOA 12 0.03 0.03 0.59 0.59
+ block_invfft 22 0.04 0.04 0.59 0.59
+ ATRHO 1 0.37 0.37 0.42 0.42
+ rhoofr 11 0.08 0.08 0.35 0.35
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ RINFORCE 1 0.00 0.00 0.11 0.11
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.10 0.10 0.10 0.10
+ ppener 12 0.07 0.07 0.07 0.07
+ EICALC 12 0.05 0.05 0.05 0.05
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 17.31 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 17.36 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:18:13.477
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbe0/run.sh b/test/unittests/cpmd_4.1/xc_functional/pbe0/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbe0/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..ad509fb8637ae6ce3b79c2f75dc118858ae35ae8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.013795869931 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.013795869931 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..58c9a3333533bf382cdf22799f71d0d0b2a6d9a5
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbes/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.007300459971 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.007300459971 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/LATEST b/test/unittests/cpmd_4.1/xc_functional/pbes/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbes/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/pbes/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..0c0695b5c0f7750d77e4e6590b461309e060c797
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/pbes/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/input.inp b/test/unittests/cpmd_4.1/xc_functional/pbes/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..d3d3833398eb9a08f1cdf4bd45294985eb83a3bb
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbes/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL PBES
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/output.out b/test/unittests/cpmd_4.1/xc_functional/pbes/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..2da428d3aa5680e37d17f356811522bd10061a9d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbes/output.out
@@ -0,0 +1,294 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 14:08:57.824
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/pbes
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/pbes
+ THE PROCESS ID IS: 4728
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ PBEsol XC FUNCTIONAL [PBEsol: J.P. PERDEW et al (2007) ]
+ PBEsol XC FUNCTIONAL [PBEsol: J.P. PERDEW et al (2007) ]
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.49 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.42 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.09525036 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57252615 A.U.
+ GRADIENT CORRECTION ENERGY = 0.00164735 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.014E-02 2.932E-03 -1.095250 0.000E+00 0.88
+ 2 9.212E-03 1.090E-03 -1.131323 -3.607E-02 0.91
+ 3 2.671E-03 2.524E-04 -1.133131 -1.807E-03 0.85
+ 4 5.953E-04 5.058E-05 -1.133228 -9.682E-05 0.89
+ 5 1.455E-04 8.962E-06 -1.133232 -4.141E-06 0.86
+ 6 3.772E-05 1.540E-06 -1.133232 -1.540E-07 0.84
+ 7 7.151E-06 4.115E-07 -1.133232 -8.512E-09 0.89
+ 8 8.067E-07 1.345E-07 -1.133232 -4.256E-10 0.90
+ 9 1.337E-07 3.241E-08 -1.133232 -2.246E-11 0.87
+ 10 2.200E-08 5.734E-09 -1.133232 -1.024E-12 0.86
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 1.380E-02 -1.854E-16 -1.356E-16
+ 2 H 6.8578 7.5589 7.5589 -1.380E-02 -2.434E-16 -2.005E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 5.93896E-09 NORM = 8.75820E-10
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 1.37959E-02 NORM = 7.96505E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13323210 A.U.
+ (K) KINETIC ENERGY = 1.10256742 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47208841 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.10924106 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.65447006 A.U.
+ GRADIENT CORRECTION ENERGY = -0.00083850 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 11.25 11.25
+ rwfopt 1 0.01 0.01 10.76 10.76
+ vofrho 12 0.00 0.00 9.38 9.38
+ updwf 11 0.00 0.00 9.34 9.34
+ forcedr 11 0.00 0.00 9.30 9.30
+ forces 11 0.00 0.00 9.30 9.30
+ VOFRHOB 12 0.05 0.05 8.84 8.84
+ forces_a 11 0.00 0.00 8.80 8.80
+ rscpot 11 0.00 0.00 8.80 8.80
+ GCENER 12 4.38 4.38 5.68 5.68
+ INVFFTN 73 2.47 2.47 2.47 2.47
+ FWFFTN 73 2.31 2.31 2.31 2.31
+ GRADEN 12 0.22 0.22 1.57 1.57
+ initrun 1 0.00 0.00 1.41 1.41
+ rinitwf 1 0.00 0.00 1.41 1.41
+ ATOMWF 1 0.00 0.00 1.41 1.41
+ xcener_new 12 0.04 0.04 0.65 0.65
+ mikeu 12 0.61 0.61 0.61 0.61
+ vpsi 13 0.05 0.05 0.61 0.61
+ VOFRHOA 12 0.03 0.03 0.54 0.54
+ ATRHO 1 0.35 0.35 0.39 0.39
+ rhoofr 11 0.07 0.07 0.32 0.32
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.25 0.25
+ dist_ksmat 1 0.00 0.00 0.11 0.11
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ loadpa_c 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ ppener 12 0.06 0.06 0.06 0.06
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 11.24 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 11.25 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 14:09:09.074
diff --git a/test/unittests/cpmd_4.1/xc_functional/pbes/run.sh b/test/unittests/cpmd_4.1/xc_functional/pbes/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/pbes/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..703209a875f4e7934f62807f47e92ae04a25de8c
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.005730121405 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.005730121405 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bb10a61a2a6bbdaf292d1dc84158e6184983a81d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/revpbe/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.003032249663 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.003032249663 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/LATEST b/test/unittests/cpmd_4.1/xc_functional/revpbe/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/revpbe/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/revpbe/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..386ceb230b2640028eb4a3c2a2d5b6ac724f2ad8
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/revpbe/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/input.inp b/test/unittests/cpmd_4.1/xc_functional/revpbe/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..42918522d22c4f8ada4b2687917ca25877128893
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/revpbe/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL REVPBE
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/output.out b/test/unittests/cpmd_4.1/xc_functional/revpbe/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..9965133600f322f697b0c1a75f6feee3ab0c518d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/revpbe/output.out
@@ -0,0 +1,295 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 14:12:29.139
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/revpbe
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/revpbe
+ THE PROCESS ID IS: 5022
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA XC THROUGH PADE APPROXIMATION
+ S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ EXCHANGE ENERGY [revPBE: Y. ZHANG ET AL. PRL 80, 890 (1998)]
+ CORRELATION ENERGY
+ [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.49 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.45 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.12786992 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60514571 A.U.
+ GRADIENT CORRECTION ENERGY = -0.03097222 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.233E-02 3.092E-03 -1.127870 0.000E+00 0.66
+ 2 8.620E-03 1.198E-03 -1.169538 -4.167E-02 0.66
+ 3 3.472E-03 3.217E-04 -1.171890 -2.352E-03 0.64
+ 4 6.625E-04 6.638E-05 -1.172057 -1.677E-04 0.65
+ 5 1.638E-04 1.321E-05 -1.172064 -6.589E-06 0.64
+ 6 5.225E-05 2.499E-06 -1.172064 -3.058E-07 0.63
+ 7 1.140E-05 4.694E-07 -1.172064 -1.672E-08 0.63
+ 8 1.217E-06 1.834E-07 -1.172064 -6.548E-10 0.67
+ 9 1.565E-07 5.276E-08 -1.172064 -4.468E-11 0.66
+ 10 3.163E-08 1.019E-08 -1.172064 -2.700E-12 0.68
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 5.730E-03 -1.620E-16 -1.498E-16
+ 2 H 6.8578 7.5589 7.5589 -5.730E-03 -2.334E-16 -2.331E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 8.37042E-09 NORM = 1.77553E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 5.73012E-03 NORM = 3.30829E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.17206428 A.U.
+ (K) KINETIC ENERGY = 1.13049172 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.46960236 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.13217667 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.70077696 A.U.
+ GRADIENT CORRECTION ENERGY = -0.04024447 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 8.92 8.92
+ rwfopt 1 0.00 0.00 8.43 8.43
+ vofrho 12 0.00 0.00 7.06 7.06
+ updwf 11 0.00 0.00 6.98 6.98
+ forcedr 11 0.00 0.00 6.94 6.94
+ forces 11 0.00 0.00 6.94 6.94
+ VOFRHOB 12 0.05 0.05 6.52 6.52
+ forces_a 11 0.00 0.00 6.43 6.43
+ rscpot 11 0.00 0.00 6.43 6.43
+ GCENER 12 2.11 2.11 3.39 3.39
+ INVFFTN 73 2.46 2.46 2.46 2.46
+ FWFFTN 73 2.29 2.29 2.29 2.29
+ GRADEN 12 0.21 0.21 1.56 1.56
+ initrun 1 0.00 0.00 1.45 1.45
+ rinitwf 1 0.00 0.00 1.45 1.45
+ ATOMWF 1 0.00 0.00 1.45 1.45
+ xcener_new 12 0.04 0.04 0.65 0.65
+ mikeu 12 0.62 0.62 0.62 0.62
+ vpsi 13 0.06 0.06 0.61 0.61
+ VOFRHOA 12 0.03 0.03 0.53 0.53
+ ATRHO 1 0.35 0.35 0.40 0.40
+ rhoofr 11 0.07 0.07 0.32 0.32
+ rinit 1 0.00 0.00 0.25 0.25
+ rggen 1 0.01 0.01 0.25 0.25
+ loadpa 1 0.01 0.01 0.25 0.25
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.09 0.09 0.09 0.09
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.06 0.06 0.06 0.06
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 8.92 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 8.92 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 14:12:38.056
diff --git a/test/unittests/cpmd_4.1/xc_functional/revpbe/run.sh b/test/unittests/cpmd_4.1/xc_functional/revpbe/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/revpbe/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..b471561662889fc4b5ff24ca9579f4fd709e90e1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.002773493744 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.002773493744 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9ae38ff91419a6a10c7c2ad5d6b586210e511ce8
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/tpss/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.001467669684 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.001467669684 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/LATEST b/test/unittests/cpmd_4.1/xc_functional/tpss/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/tpss/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/tpss/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..35471b9be5bc1b6b2641f6e782994e07afd9c881
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/tpss/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/input.inp b/test/unittests/cpmd_4.1/xc_functional/tpss/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..5c5255de378904f2f99cd23b31cf6608d8257f3f
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/tpss/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL TPSS
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/output.out b/test/unittests/cpmd_4.1/xc_functional/tpss/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..5b28323530cdc138b9e2cbecc2deb6f00a153b2d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/tpss/output.out
@@ -0,0 +1,289 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 14:19:36.113
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/tpss
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/tpss
+ THE PROCESS ID IS: 5783
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: NONE
+ LDA CORRELATION: NONE
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ META FUNCTIONAL TPSS
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.48 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 0.67 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.13215999 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.60943578 A.U.
+ GRADIENT CORRECTION ENERGY = -0.60943578 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 4.615E-02 2.957E-03 -1.132160 0.000E+00 1.91
+ 2 9.357E-03 1.135E-03 -1.173607 -4.145E-02 1.68
+ 3 3.322E-03 2.846E-04 -1.175887 -2.280E-03 1.46
+ 4 5.669E-04 5.713E-05 -1.176038 -1.512E-04 1.44
+ 5 1.339E-04 1.236E-05 -1.176044 -5.857E-06 1.41
+ 6 4.065E-05 2.581E-06 -1.176044 -2.754E-07 1.41
+ 7 8.858E-06 4.179E-07 -1.176044 -1.473E-08 1.43
+ 8 1.052E-06 1.069E-07 -1.176044 -5.080E-10 1.40
+ 9 1.750E-07 3.420E-08 -1.176044 -2.342E-11 1.39
+ 10 2.056E-08 7.527E-09 -1.176044 -1.471E-12 1.40
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 2.773E-03 -1.599E-16 -1.408E-16
+ 2 H 6.8578 7.5589 7.5589 -2.773E-03 -2.258E-16 -2.198E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 7.80092E-09 NORM = 1.12336E-09
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 2.77349E-03 NORM = 1.60128E-03
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.17604429 A.U.
+ (K) KINETIC ENERGY = 1.13049891 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.46934345 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.12944355 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.70775621 A.U.
+ GRADIENT CORRECTION ENERGY = -0.70775621 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 17.50 17.50
+ rwfopt 1 0.00 0.00 17.02 17.02
+ updwf 11 0.00 0.00 16.36 16.36
+ forcedr 11 0.00 0.00 16.34 16.34
+ forces 11 0.00 0.00 16.34 16.34
+ forces_a 11 0.00 0.00 14.90 14.90
+ rscpot 11 0.00 0.00 14.90 14.90
+ vofrho 12 0.00 0.00 14.08 14.08
+ VOFRHOB 12 0.06 0.06 13.65 13.65
+ GCENER 11 11.02 11.02 11.80 11.80
+ INVFFTN 136 2.92 2.92 2.92 2.92
+ FWFFTN 102 1.91 1.91 1.91 1.91
+ vpsi 13 0.05 0.05 1.53 1.53
+ GRADEN 11 0.18 0.18 1.08 1.08
+ VTAUPSI 11 0.12 0.12 1.07 1.07
+ rhoofr 11 0.06 0.06 0.98 0.98
+ TAUOFR 11 0.13 0.13 0.72 0.72
+ initrun 1 0.00 0.00 0.66 0.66
+ rinitwf 1 0.00 0.00 0.66 0.66
+ ATOMWF 1 0.00 0.00 0.66 0.66
+ VOFRHOA 12 0.03 0.03 0.43 0.43
+ ATRHO 1 0.36 0.36 0.40 0.40
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.26 0.26
+ RINFORCE 1 0.00 0.00 0.11 0.11
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ FORMFN 1 0.10 0.10 0.10 0.10
+ NUMPW 1 0.10 0.10 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.10 0.10
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ xcener_old 12 0.07 0.07 0.07 0.07
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ ppener 12 0.04 0.04 0.04 0.04
+ EICALC 12 0.03 0.03 0.03 0.03
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 17.50 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 17.50 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 14:19:53.615
diff --git a/test/unittests/cpmd_4.1/xc_functional/tpss/run.sh b/test/unittests/cpmd_4.1/xc_functional/tpss/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/tpss/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..65924111322d8ae42e0975c9b92d2135255bf03e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.029205247882 -0.000000000000 -0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.029205247882 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..43604c4659af2c06ef5d8116a27c78f0bd5d3fa0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.015454751617 -0.000000000000 -0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.015454751617 -0.000000000000 -0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/LATEST b/test/unittests/cpmd_4.1/xc_functional/x3lyp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/x3lyp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/x3lyp/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..bf4aa6262724b0f8aaa29785d9ca7a7e616b2569
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/x3lyp/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/input.inp b/test/unittests/cpmd_4.1/xc_functional/x3lyp/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..ee4c594918fc92f19c84e95d43fe3660bb598f85
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/x3lyp/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL X3LYP
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/output.out b/test/unittests/cpmd_4.1/xc_functional/x3lyp/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..aceaf4172a954fa078cfbbd7fe11d43e077404ac
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/x3lyp/output.out
@@ -0,0 +1,304 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 14:29:44.774
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/x3lyp
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/x3lyp
+ THE PROCESS ID IS: 6480
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+ DFTIN| Using the standard definition of X3LYP.
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ HYBRID FUNCTIONAL
+ LDA EXCHANGE: SLATER 0.78
+ LDA CORRELATION: VWN 0.19
+ LYP 0.87
+ GC EXCHANGE: X(0.542 B88 + 0.16 1.00
+ GC CORRELATION: LYP 0.87
+ HARTREE-FOCK EXCHANGE: 0.22
+ USE NEW HFX module T
+ USE BLOCK CYCLIC DISTRIBUTION
+ BLOCK SIZE 2
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ PUB Divergence 648.45908683719608 alpha 2.4676524270387717E-002
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.50 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.28 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.03547877 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.51275456 A.U.
+ GRADIENT CORRECTION ENERGY = 0.05501872 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 2.890E-02 2.835E-03 -1.035479 0.000E+00 1.29
+ 2 7.028E-03 9.620E-04 -1.064042 -2.856E-02 1.24
+ 3 2.594E-03 2.129E-04 -1.065327 -1.286E-03 1.23
+ 4 6.438E-04 4.030E-05 -1.065396 -6.870E-05 1.23
+ 5 1.769E-04 6.943E-06 -1.065399 -2.710E-06 1.23
+ 6 4.592E-05 1.430E-06 -1.065399 -1.305E-07 1.23
+ 7 7.018E-06 4.552E-07 -1.065399 -7.092E-09 1.22
+ 8 7.334E-07 1.413E-07 -1.065399 -4.043E-10 1.23
+ 9 1.222E-07 3.274E-08 -1.065399 -2.361E-11 1.44
+ 10 2.124E-08 6.271E-09 -1.065399 -1.307E-12 1.45
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 2.921E-02 -2.119E-16 -1.137E-16
+ 2 H 6.8578 7.5589 7.5589 -2.921E-02 -2.486E-16 -1.960E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 6.22937E-09 NORM = 8.32195E-10
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 2.92052E-02 NORM = 1.68617E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -1.06539874 A.U.
+ (K) KINETIC ENERGY = 1.05764815 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47571144 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.07437591 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.57295953 A.U.
+ GRADIENT CORRECTION ENERGY = 0.06131338 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 15.50 15.50
+ rwfopt 1 0.00 0.00 15.00 15.00
+ updwf 11 0.00 0.00 13.72 13.72
+ forcedr 11 0.00 0.00 13.68 13.68
+ forces 11 0.00 0.00 13.68 13.68
+ vofrho 12 0.00 0.00 11.87 11.87
+ forces_a 11 0.00 0.00 11.39 11.39
+ rscpot 11 0.00 0.00 11.39 11.39
+ VOFRHOB 12 0.06 0.06 11.34 11.34
+ GCENER 12 4.02 4.02 5.30 5.30
+ xcener_old 12 3.60 3.60 3.60 3.60
+ INVFFTN 106 3.33 3.33 3.33 3.33
+ FWFFTN 95 2.84 2.84 2.84 2.84
+ hfx 11 0.00 0.00 1.76 1.76
+ hfx_new 11 0.02 0.02 1.76 1.76
+ GRADEN 12 0.21 0.21 1.52 1.52
+ initrun 1 0.00 0.00 1.28 1.28
+ rinitwf 1 0.00 0.00 1.28 1.28
+ ATOMWF 1 0.00 0.00 1.28 1.28
+ hfx_compute_bl 11 0.05 0.05 1.18 1.18
+ hfxaa_new 11 0.15 0.15 1.13 1.13
+ vpsi 13 0.06 0.06 0.61 0.61
+ block_invfft 22 0.05 0.05 0.56 0.56
+ VOFRHOA 12 0.02 0.02 0.53 0.53
+ ATRHO 1 0.35 0.35 0.39 0.39
+ rhoofr 11 0.07 0.07 0.32 0.32
+ rinit 1 0.00 0.00 0.25 0.25
+ rggen 1 0.01 0.01 0.25 0.25
+ loadpa 1 0.01 0.01 0.25 0.25
+ NUMPW 1 0.12 0.12 0.12 0.12
+ RINFORCE 1 0.00 0.00 0.11 0.11
+ FORMFN 1 0.10 0.10 0.10 0.10
+ loadpa_b 1 0.10 0.10 0.10 0.10
+ dist_ksmat 1 0.00 0.00 0.09 0.09
+ loadpa_c 1 0.09 0.09 0.09 0.09
+ ppener 12 0.06 0.06 0.06 0.06
+ loadpa_a 1 0.04 0.04 0.04 0.04
+ EICALC 12 0.04 0.04 0.04 0.04
+ odiis 11 0.04 0.04 0.04 0.04
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 0 MINUTES 15.50 SECONDS
+ ELAPSED TIME : 0 HOURS 0 MINUTES 15.50 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 14:30:00.277
diff --git a/test/unittests/cpmd_4.1/xc_functional/x3lyp/run.sh b/test/unittests/cpmd_4.1/xc_functional/x3lyp/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/x3lyp/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY b/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..bc4023f6536631f445b4293416ba2f51d640c052
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY
@@ -0,0 +1,2 @@
+ 8.259992891426 7.558904499132 7.558904499132 0.058575743890 0.000000000000 0.000000000000
+ 6.857816106837 7.558904499132 7.558904499132 -0.058575743890 0.000000000000 0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz b/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..378925a7a579767e5fbb502760b79137d130c0b6
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+ 2
+GEOMETRY FILE / created by CPMD
+ H 4.371000000000 4.000000000000 4.000000000000 0.030996948776 0.000000000000 0.000000000000
+ H 3.629000000000 4.000000000000 4.000000000000 -0.030996948776 0.000000000000 0.000000000000
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/LATEST b/test/unittests/cpmd_4.1/xc_functional/xlyp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/xlyp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1
+ 1
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/RESTART.1 b/test/unittests/cpmd_4.1/xc_functional/xlyp/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..39d37e16bf753e3af7bf55876dbe5cf89813278d
Binary files /dev/null and b/test/unittests/cpmd_4.1/xc_functional/xlyp/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/input.inp b/test/unittests/cpmd_4.1/xc_functional/xlyp/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..620ed9256d1d9facc2f7cb00ea0c2e2eda84dc11
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/xlyp/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+ 1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&END
+
+&SYSTEM
+ SYMMETRY
+ 1
+ ANGSTROM
+ CELL
+ 8.00 1.0 1.0 0.0 0.0 0.0
+ CUTOFF
+ 70.0
+&END
+
+&DFT
+ FUNCTIONAL XLYP
+&END
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+ 2
+ 4.371 4.000 4.000
+ 3.629 4.000 4.000
+&END
+
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/output.out b/test/unittests/cpmd_4.1/xc_functional/xlyp/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..a7e65fd919fbef511b5131d50b266332b0fb3a6e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/xlyp/output.out
@@ -0,0 +1,436 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-29 13:25:45.112
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+ ****** ****** **** **** ******
+ ******* ******* ********** *******
+ *** ** *** ** **** ** ** ***
+ ** ** *** ** ** ** ** **
+ ** ******* ** ** ** **
+ *** ****** ** ** ** ***
+ ******* ** ** ** *******
+ ****** ** ** ** ******
+
+ VERSION 4.1-rUnversioned directory
+
+ COPYRIGHT
+ IBM RESEARCH DIVISION
+ MPI FESTKOERPERFORSCHUNG STUTTGART
+
+ The CPMD consortium
+ Home Page: http://www.cpmd.org
+ Mailing List: cpmd-list@cpmd.org
+ E-mail: cpmd@cpmd.org
+
+
+ *** Jun 22 2016 -- 12:41:05 ***
+
+ THE INPUT FILE IS: input.inp
+ THIS JOB RUNS ON: lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/xlyp
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/xc_functional/xlyp
+ THE PROCESS ID IS: 16033
+ THE JOB WAS SUBMITTED BY: lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule. *
+ * single point calculation. *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES: ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS: 10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
+ NUMBER OF DISTINCT RESTART FILES: 1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS: 400.0000
+ TIME STEP FOR ELECTRONS: 5.0000
+ TIME STEP FOR IONS: 5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS 0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
+ FULL ELECTRONIC GRADIENT IS USED
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+ NUMBER OF SPLINE POINTS: 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+ LDA EXCHANGE: SLATER (ALPHA = 0.66667)
+ LDA CORRELATION: LEE, YANG & PARR
+ [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)]
+ GRADIENT CORRECTED FUNCTIONAL
+ DENSITY THRESHOLD: 1.00000E-08
+ EXCHANGE ENERGY [XIN XU and GODDARD PNAS 101, 2673 (2004)]
+ CORRELATION ENERGY
+ [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
+
+ *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ WARNING! XC FUNCTIONALS INCONSISTENT FOR H_MT_LDA.psp
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+ ***************************** ATOMS ****************************
+ NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
+ 1 H 8.259993 7.558904 7.558904 3
+ 2 H 6.857816 7.558904 7.558904 3
+ ****************************************************************
+
+ NUMBER OF STATES: 1
+ NUMBER OF ELECTRONS: 2.00000
+ CHARGE: 0.00000
+ ELECTRON TEMPERATURE(KELVIN): 0.00000
+ OCCUPATION
+ 2.0
+
+ ============================================================
+ | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
+ ------------------------------------------------------------
+ | Atomic Symbol : H |
+ | Atomic Number : 1 |
+ | Number of core states : 0 |
+ | Number of valence states : 1 |
+ | Exchange-Correlation Functional : |
+ | Slater exchange : .6667 |
+ | LDA correlation : Ceperley-Alder |
+ | Electron Configuration : N L Occupation |
+ | 1 S 1.0000 |
+ | Full Potential Total Energy -.445894 |
+ | Trouiller-Martins normconserving PP |
+ | n l rc energy |
+ | 1 S .5000 -.23366 |
+ | 2 P .5000 -.23366 |
+ | Number of Mesh Points : 511 |
+ | Pseudoatom Total Energy -.445889 |
+ ============================================================
+
+ ****************************************************************
+ * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
+ * H 1.0080 1.2000 NO S LOCAL *
+ ****************************************************************
+
+ *** GENXC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+ NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
+ 0 17133 136605 90 1281 5089 1 1
+ G=0 COMPONENT ON PROCESSOR : 0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK 1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY: SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.): 15.11781
+ CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
+ VOLUME(OMEGA IN BOHR^3): 3455.14726
+ LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
+ LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
+ LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
+ REAL SPACE MESH: 90 90 90
+ WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
+ DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
+ ****************************************************************
+
+ *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ GENERATE ATOMIC BASIS SET
+ H SLATER ORBITALS
+ 1S ALPHA= 1.0000 OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME: 0.50 SECONDS
+
+ *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+ 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
+
+ TIME FOR WAVEFUNCTION INITIALIZATION: 1.22 SECONDS
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+ EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -0.93119152 A.U.
+ (K) KINETIC ENERGY = 0.81247072 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.40846731 A.U.
+ GRADIENT CORRECTION ENERGY = 0.13108829 A.U.
+
+ NFI GEMAX CNORM ETOT DETOT TCPU
+ 1 1.293E-02 2.640E-03 -0.931192 0.000E+00 0.97
+ 2 2.564E-03 8.158E-04 -0.951055 -1.986E-02 0.98
+ 3 8.659E-04 1.772E-04 -0.951885 -8.296E-04 0.96
+ 4 1.933E-04 3.256E-05 -0.951925 -4.014E-05 0.97
+ 5 5.921E-05 5.579E-06 -0.951926 -1.250E-06 0.96
+ 6 2.564E-05 2.065E-06 -0.951926 -5.295E-08 0.96
+ 7 8.096E-06 1.741E-06 -0.951926 -1.114E-09 0.96
+ 8 2.877E-06 2.357E-07 -0.951926 -1.374E-09 0.95
+ 9 4.236E-07 1.251E-07 -0.951926 -3.770E-11 0.96
+ 10 4.496E-07 2.082E-07 -0.951926 -7.776E-12 0.98
+ 11 3.066E-07 1.443E-07 -0.951926 9.646E-12 0.95
+ 12 1.391E-07 6.538E-08 -0.951926 -7.622E-12 0.95
+ 13 3.524E-07 1.645E-07 -0.951926 1.025E-11 0.95
+ 14 2.642E-07 1.247E-07 -0.951926 -1.224E-11 0.95
+ 15 2.355E-07 1.115E-07 -0.951926 5.865E-12 0.95
+ 16 1.360E-06 6.455E-07 -0.951926 -2.941E-11 0.95
+ 17 5.195E-07 2.459E-07 -0.951926 5.048E-11 0.95
+ 18 4.122E-07 1.950E-07 -0.951926 -9.834E-12 0.95
+ ODIIS| Insufficient progress; reset!
+ 19 3.524E-07 1.667E-07 -0.951926 -4.536E-12 0.96
+ 20 1.252E-07 5.823E-08 -0.951926 -3.735E-11 0.94
+ 21 1.353E-07 6.367E-08 -0.951926 2.660E-11 0.95
+ 22 7.039E-07 3.340E-07 -0.951926 -3.386E-12 0.95
+ 23 2.215E-07 1.049E-07 -0.951926 6.726E-12 0.95
+ 24 2.370E-07 1.122E-07 -0.951926 7.123E-13 0.95
+ 25 2.600E-07 1.230E-07 -0.951926 9.901E-13 0.96
+ 26 2.631E-07 1.244E-07 -0.951926 2.395E-13 0.95
+ 27 2.544E-07 1.203E-07 -0.951926 -4.634E-13 0.96
+ 28 2.560E-07 1.211E-07 -0.951926 9.248E-14 0.95
+ 29 2.590E-07 1.225E-07 -0.951926 1.117E-13 0.95
+ ODIIS| Insufficient progress; reset!
+ 30 1.887E-07 8.917E-08 -0.951926 -3.184E-12 0.94
+ 31 3.880E-06 1.841E-06 -0.951926 -1.736E-11 0.95
+ 32 1.808E-07 8.573E-08 -0.951926 1.720E-11 0.95
+ 33 1.752E-07 8.316E-08 -0.951926 -1.545E-13 0.95
+ 34 1.748E-07 8.295E-08 -0.951926 -6.195E-14 0.94
+ 35 1.744E-07 8.273E-08 -0.951926 -2.820E-14 0.95
+ 36 1.736E-07 8.232E-08 -0.951926 -2.331E-15 0.95
+ 37 1.726E-07 8.183E-08 -0.951926 1.110E-16 0.95
+ 38 1.736E-07 8.238E-08 -0.951926 1.144E-14 0.95
+ 39 1.736E-07 8.247E-08 -0.951926 8.915E-14 0.95
+ 40 1.727E-07 8.211E-08 -0.951926 -9.182E-14 0.95
+ 41 1.505E-07 7.149E-08 -0.951926 -8.652E-13 0.95
+ 42 1.707E-06 8.102E-07 -0.951926 -6.876E-12 0.95
+ ODIIS| Insufficient progress; reset!
+ 43 1.616E-07 7.637E-08 -0.951926 7.202E-12 0.94
+ 44 3.876E-06 1.840E-06 -0.951926 -1.965E-11 0.94
+ 45 1.696E-07 8.027E-08 -0.951926 2.011E-11 0.95
+ 46 1.664E-07 7.877E-08 -0.951926 -3.082E-13 0.95
+ 47 1.666E-07 7.890E-08 -0.951926 8.249E-14 0.95
+ 48 1.657E-07 7.845E-08 -0.951926 -2.554E-14 0.96
+ 49 1.661E-07 7.864E-08 -0.951926 -8.393E-14 0.96
+ 50 1.664E-07 7.879E-08 -0.951926 1.634E-13 0.99
+ 51 1.655E-07 7.840E-08 -0.951926 -9.925E-14 0.96
+ 52 1.659E-07 7.857E-08 -0.951926 -1.221E-14 0.96
+ 53 1.663E-07 7.873E-08 -0.951926 -4.552E-15 0.97
+ 54 1.480E-07 6.990E-08 -0.951926 -6.497E-13 0.95
+ 55 1.581E-06 7.476E-07 -0.951926 -6.376E-12 0.95
+ ODIIS| Insufficient progress; reset!
+ 56 1.538E-07 7.309E-08 -0.951926 6.506E-12 0.95
+ 57 3.706E-06 1.759E-06 -0.951926 -2.059E-11 0.97
+ 58 1.613E-07 7.644E-08 -0.951926 2.096E-11 0.95
+ 59 1.588E-07 7.528E-08 -0.951926 -9.681E-14 0.95
+ 60 1.590E-07 7.539E-08 -0.951926 2.465E-14 0.95
+ 61 1.583E-07 7.506E-08 -0.951926 -7.261E-14 0.95
+ 62 1.586E-07 7.520E-08 -0.951926 4.374E-14 0.96
+ 63 1.581E-07 7.497E-08 -0.951926 -2.875E-14 0.95
+ 64 1.584E-07 7.510E-08 -0.951926 4.696E-14 0.94
+ 65 1.579E-07 7.490E-08 -0.951926 3.086E-14 0.96
+ 66 1.576E-07 7.478E-08 -0.951926 -3.020E-14 1.00
+ 67 1.372E-07 6.525E-08 -0.951926 -7.958E-13 1.05
+ 68 2.244E-06 1.066E-06 -0.951926 -8.092E-12 1.00
+ ODIIS| Insufficient progress; reset!
+ 69 1.436E-07 6.788E-08 -0.951926 8.338E-12 0.99
+ 70 3.110E-06 1.476E-06 -0.951926 -2.272E-11 1.13
+ 71 1.498E-07 7.090E-08 -0.951926 2.290E-11 1.01
+ 72 1.480E-07 7.004E-08 -0.951926 -2.476E-14 1.22
+ 73 1.482E-07 7.017E-08 -0.951926 5.274E-14 1.11
+ 74 1.475E-07 6.984E-08 -0.951926 -9.759E-14 1.22
+ 75 1.478E-07 6.998E-08 -0.951926 -6.217E-15 1.08
+ 76 1.481E-07 7.009E-08 -0.951926 6.839E-14 1.08
+ 77 1.474E-07 6.979E-08 -0.951926 -1.095E-13 0.98
+ 78 1.477E-07 6.993E-08 -0.951926 8.515E-14 0.97
+ 79 1.472E-07 6.971E-08 -0.951926 -5.007E-14 1.00
+ 80 1.322E-07 6.279E-08 -0.951926 -5.426E-13 0.96
+ 81 3.259E-06 1.547E-06 -0.951926 -1.144E-11 1.02
+ ODIIS| Insufficient progress; reset!
+ 82 1.351E-07 6.403E-08 -0.951926 1.160E-11 1.03
+ 83 1.975E-06 9.369E-07 -0.951926 -2.474E-11 0.98
+ 84 1.429E-07 6.754E-08 -0.951926 2.499E-11 0.97
+ 85 1.416E-07 6.696E-08 -0.951926 -2.154E-14 0.97
+ 86 1.419E-07 6.707E-08 -0.951926 2.232E-14 0.96
+ 87 1.412E-07 6.680E-08 -0.951926 -6.772E-14 1.04
+ 88 1.415E-07 6.690E-08 -0.951926 8.360E-14 1.01
+ 89 1.410E-07 6.671E-08 -0.951926 -6.439E-14 0.98
+ 90 1.413E-07 6.681E-08 -0.951926 5.174E-14 1.00
+ 91 1.409E-07 6.666E-08 -0.951926 -1.998E-15 0.98
+ 92 1.411E-07 6.676E-08 -0.951926 -1.565E-14 0.98
+ 93 1.302E-07 6.176E-08 -0.951926 -3.972E-13 1.02
+ ODIIS| Insufficient progress; reset!
+ 94 3.939E-06 1.870E-06 -0.951926 -1.719E-11 1.02
+ 95 3.808E-06 1.791E-06 -0.951926 1.369E-09 1.01
+ 96 1.830E-06 8.668E-07 -0.951926 -1.034E-09 1.04
+ 97 3.821E-06 1.801E-06 -0.951926 1.043E-09 1.03
+ 98 5.752E-07 2.711E-07 -0.951926 -1.330E-09 0.99
+ 99 2.541E-06 1.205E-06 -0.951926 -3.968E-11 1.05
+ 100 2.592E-07 1.225E-07 -0.951926 1.418E-11 1.01
+ 101 4.329E-07 2.028E-07 -0.951926 1.145E-11 1.02
+ 102 6.410E-07 2.997E-07 -0.951926 2.114E-11 0.99
+ 103 7.605E-07 3.557E-07 -0.951926 1.612E-11 0.97
+ 104 7.790E-07 3.642E-07 -0.951926 3.378E-12 0.96
+ 105 8.161E-07 3.822E-07 -0.951926 5.598E-12 0.96
+ 106 8.206E-07 3.843E-07 -0.951926 7.782E-13 0.96
+ 107 7.222E-07 3.382E-07 -0.951926 -1.500E-11 1.07
+ ODIIS| Insufficient progress; reset!
+ 108 2.787E-07 1.301E-07 -0.951926 -4.264E-11 0.99
+ 109 2.951E-06 1.400E-06 -0.951926 -1.631E-11 0.95
+ 110 3.228E-07 1.524E-07 -0.951926 1.903E-11 0.99
+ 111 3.054E-07 1.448E-07 -0.951926 -8.799E-13 1.00
+ 112 3.018E-07 1.430E-07 -0.951926 -2.037E-13 0.98
+ 113 3.025E-07 1.432E-07 -0.951926 -4.452E-14 1.00
+ 114 3.035E-07 1.437E-07 -0.951926 7.183E-14 1.02
+ 115 2.952E-07 1.399E-07 -0.951926 -4.033E-13 0.98
+ 116 2.958E-07 1.402E-07 -0.951926 -7.105E-14 0.98
+ 117 2.981E-07 1.412E-07 -0.951926 1.359E-13 0.98
+ 118 2.913E-07 1.381E-07 -0.951926 -3.310E-13 0.97
+ 119 2.876E-07 1.352E-07 -0.951926 -2.922E-13 0.96
+ 120 1.172E-06 5.556E-07 -0.951926 -1.149E-11 0.97
+ ODIIS| Insufficient progress; reset!
+ 121 4.133E-07 1.946E-07 -0.951926 2.007E-11 0.95
+ 122 1.596E-06 7.564E-07 -0.951926 -2.137E-11 0.96
+ 123 5.571E-07 2.632E-07 -0.951926 3.493E-11 1.02
+ 124 5.629E-07 2.661E-07 -0.951926 5.759E-13 1.03
+ 125 5.614E-07 2.654E-07 -0.951926 -7.538E-14 0.98
+ 126 5.627E-07 2.660E-07 -0.951926 1.431E-13 0.99
+ 127 5.607E-07 2.651E-07 -0.951926 -2.131E-13 1.02
+ 128 5.619E-07 2.657E-07 -0.951926 1.901E-13 1.09
+ 129 5.602E-07 2.649E-07 -0.951926 -2.871E-13 0.98
+ 130 5.614E-07 2.654E-07 -0.951926 4.441E-14 1.03
+ 131 5.599E-07 2.648E-07 -0.951926 -6.573E-14 1.03
+ 132 5.504E-07 2.613E-07 -0.951926 -3.983E-13 1.04
+ ODIIS| Insufficient progress; reset!
+ 133 1.813E-07 8.788E-08 -0.951926 -3.023E-11 0.98
+ 134 2.252E-07 1.061E-07 -0.951926 8.358E-13 1.04
+ 135 3.585E-06 1.702E-06 -0.951926 -1.997E-11 1.02
+ 136 1.742E-07 8.222E-08 -0.951926 2.063E-11 1.02
+ 137 1.712E-07 8.058E-08 -0.951926 1.522E-13 1.02
+ 138 1.716E-07 8.069E-08 -0.951926 4.097E-14 0.99
+ 139 1.720E-07 8.086E-08 -0.951926 -7.305E-14 0.97
+ 140 1.715E-07 8.063E-08 -0.951926 6.906E-14 0.99
+ 141 1.720E-07 8.088E-08 -0.951926 -1.059E-13 0.97
+ 142 1.715E-07 8.064E-08 -0.951926 2.121E-14 0.97
+ 143 1.721E-07 8.089E-08 -0.951926 7.627E-14 0.97
+ 144 2.189E-07 1.032E-07 -0.951926 -8.885E-13 0.97
+ 145 3.203E-07 1.523E-07 -0.951926 -6.303E-13 0.97
+ ODIIS| Insufficient progress; reset!
+ 146 2.777E-07 1.296E-07 -0.951926 7.088E-12 0.96
+ 147 2.395E-08 1.046E-08 -0.951926 -3.243E-11 0.97
+
+ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
+ *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ ****************************************************************
+ * *
+ * FINAL RESULTS *
+ * *
+ ****************************************************************
+
+ ATOM COORDINATES GRADIENTS (-FORCES)
+ 1 H 8.2600 7.5589 7.5589 5.858E-02 1.505E-14 4.509E-15
+ 2 H 6.8578 7.5589 7.5589 -5.858E-02 1.494E-14 4.512E-15
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+ MAX. COMPONENT = 1.58330E-06 NORM = 7.51396E-07
+ NUCLEAR GRADIENT:
+ MAX. COMPONENT = 5.85757E-02 NORM = 3.38187E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+ IN G-SPACE = 2.0000000000
+ IN R-SPACE = 2.0000000000
+
+ (K+E1+L+N+X) TOTAL ENERGY = -0.95192638 A.U.
+ (K) KINETIC ENERGY = 0.99550878 A.U.
+ (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47971037 A.U.
+ (S) ESELF = 0.66490380 A.U.
+ (R) ESR = 0.17302593 A.U.
+ (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.02527408 A.U.
+ (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
+ (X) EXCHANGE-CORRELATION ENERGY = -0.44245072 A.U.
+ GRADIENT CORRECTION ENERGY = 0.14075424 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ * *
+ * TIMING *
+ * *
+ ****************************************************************
+ SUBROUTINE CALLS SELF TIME TOTAL TIME
+ AVERAGE MAXIMUM AVERAGE MAXIMUM
+ cpmd 1 0.01 0.01 146.95 146.95
+ rwfopt 1 0.01 0.01 146.45 146.45
+ updwf 148 0.00 0.00 145.22 145.22
+ forcedr 148 0.00 0.00 144.49 144.49
+ forces 148 0.00 0.00 144.49 144.49
+ forces_a 148 0.00 0.00 136.82 136.82
+ rscpot 148 0.00 0.00 136.82 136.82
+ vofrho 149 0.00 0.00 132.70 132.70
+ VOFRHOB 149 0.81 0.81 125.33 125.33
+ GCENER 149 51.86 51.86 69.02 69.02
+ INVFFTN 895 32.26 32.26 32.26 32.26
+ FWFFTN 895 30.44 30.44 30.44 30.44
+ xcener_old 149 23.48 23.48 23.48 23.48
+ GRADEN 149 2.78 2.78 20.44 20.44
+ vpsi 150 0.76 0.76 7.72 7.72
+ VOFRHOA 149 0.34 0.34 7.37 7.37
+ rhoofr 148 1.10 1.10 4.84 4.84
+ initrun 1 0.00 0.00 1.22 1.22
+ rinitwf 1 0.00 0.00 1.22 1.22
+ ATOMWF 1 0.00 0.00 1.22 1.22
+ ppener 149 0.86 0.86 0.86 0.86
+ odiis 148 0.70 0.70 0.70 0.70
+ EICALC 149 0.59 0.59 0.59 0.59
+ ATRHO 1 0.36 0.36 0.40 0.40
+ rinit 1 0.00 0.00 0.26 0.26
+ rggen 1 0.01 0.01 0.26 0.26
+ loadpa 1 0.01 0.01 0.26 0.26
+ ****************************************************************
+
+ CPU TIME : 0 HOURS 2 MINUTES 26.95 SECONDS
+ ELAPSED TIME : 0 HOURS 2 MINUTES 26.95 SECONDS
+ *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
+
+ PROGRAM CPMD ENDED AT: 2016-07-29 13:28:12.060
diff --git a/test/unittests/cpmd_4.1/xc_functional/xlyp/run.sh b/test/unittests/cpmd_4.1/xc_functional/xlyp/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/xc_functional/xlyp/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out