From e48f937d807f43dcafac3a605766540ec34e1a95 Mon Sep 17 00:00:00 2001
From: Aliaksei Mazheika <mazheika@fhi-berlin.mpg.de>
Date: Tue, 26 Jul 2016 16:10:40 +0200
Subject: [PATCH] G0W0 module has been implemented in Turbomole-parser
---
parser/parser-turbomole/TurbomoleParser.py | 111 +-
test/examples/benzene-g0w0.out | 3085 ++++++++++++++++++++
2 files changed, 3179 insertions(+), 17 deletions(-)
create mode 100644 test/examples/benzene-g0w0.out
diff --git a/parser/parser-turbomole/TurbomoleParser.py b/parser/parser-turbomole/TurbomoleParser.py
index cd51f6e..21f0306 100644
--- a/parser/parser-turbomole/TurbomoleParser.py
+++ b/parser/parser-turbomole/TurbomoleParser.py
@@ -25,6 +25,7 @@ class TurbomoleParserContext(object):
This allows a consistent setting and resetting of the variables,
when the parsing starts and when a section_run closes.
"""
+ self.lastCalculationGIndex = None
def startedParsing(self, fInName, parser):
"""Function is called when the parsing starts.
@@ -68,7 +69,14 @@ class TurbomoleParserContext(object):
if atom_labels is not None:
backend.addArrayValues('atom_labels', np.asarray(atom_labels))
-
+ def setStartingPointCalculation(self, parser):
+ backend = parser.backend
+ backend.openSection('section_calculation_to_calculation_refs')
+ if self.lastCalculationGIndex:
+ backend.addValue('calculation_to_calculation_ref', self.lastCalculationGIndex)
+ backend.addValue('calculation_to_calculation_kind', 'pertubative GW')
+# backend.closeSection('section_calculation_to_calculation_refs')
+ return None
#############################################################
#################[2] MAIN PARSER STARTS HERE ###############
@@ -85,11 +93,11 @@ def build_TurbomoleMainFileSimpleMatcher():
Returns:
SimpleMatcher that parses main file of Turbomole.
"""
-
########################################
# submatcher for aims output from the parsed control.in
controlInOutSubMatcher = SM (name = 'ControlInOut',
- startReStr = r"\s*\|\s*basis set information\s*\|\s",
+ startReStr = r"\s*\|\s*basis set information\s",
+
subMatchers = [
SM (name = 'ControlInOutLines',
startReStr = r"\s*we will work with the",
@@ -151,7 +159,9 @@ def build_TurbomoleMainFileSimpleMatcher():
SimpleMatcher that parses eigenvalues with metadata according to addStr.
"""
# submatcher for eigenvalue list
- EigenvaluesListSubMatcher = SM (name = 'EigenvaluesLists',
+ EigenvaluesListSubMatcher = SM (name = 'EigenvaluesLists',
+ repeats =True,
+# startReStr = r"\s*orbitals $uhfmo_alpha will be written to file alpha\s*",
startReStr = r"\s*(?: alpha|beta)\:\s*",
sections = ['turbomole_section_eigenvalues_list%s' % addStr],
subMatchers = [
@@ -161,7 +171,8 @@ def build_TurbomoleMainFileSimpleMatcher():
# SM (r"\s*(?: occupation)\s*(?P<turbomole_eigenvalue_occupation%s>[0-9.\s]+)" % (1 * (addStr,)), repeats = True)
])
return SM (name = 'EigenvaluesGroup',
- startReStr = "\s*(?: alpha|beta)\:\s*",
+ startReStr = "\s*orbitals\s*\$",
+ #startReStr = "\s*(?: alpha|beta)\:\s*",
sections = ['turbomole_section_eigenvalues_group%s' % addStr],
subMatchers = [
SM (name = 'EigenvaluesNoSpin',
@@ -179,11 +190,11 @@ def build_TurbomoleMainFileSimpleMatcher():
# the verbatim writeout of the geometry.in is not considered for getting the structure data
# using the geometry output of aims has the advantage that it has a clearer structure
geometrySubMatcher = SM (name = 'Geometry',
- startReStr = r"\s*\|\s*Atomic coordinate\, charge and isotop information\s\|\s",
+ startReStr = r"\s*\|\s*Atomic coordinate",
sections = ['section_system'],
subMatchers = [
SM (r"\s*-{20}-*", weak = True),
- SM (startReStr = r"\s*atomic coordinates\s*atom charge isotop\s",
+ SM (startReStr = r"\s*atomic coordinates",
subMatchers = [
SM (r"\s*(?P<turbomole_geometry_atom_positions_x__angstrom>[-+0-9.]+)\s+"
"(?P<turbomole_geometry_atom_positions_y__angstrom>[-+0-9.]+)\s+"
@@ -250,6 +261,67 @@ def build_TurbomoleMainFileSimpleMatcher():
])
])
+ ########################################
+ # submatcher for pertubative GW eigenvalues
+ # first define function to build subMatcher
+ def build_GWeigenvaluesGroupSubMatcher(addStr):
+ """Builds the SimpleMatcher to parse the perturbative GW eigenvalues in turbomole.
+
+ Args:
+ addStr: String that is appended to the metadata names.
+
+ Returns:
+ SimpleMatcher that parses eigenvalues with metadata according to addStr.
+ """
+ # submatcher for eigenvalue list
+ GWEigenvaluesListSubMatcher = SM (name = 'perturbativeGW_EigenvaluesLists',
+# startReStr = r"\s*in\s*eV",
+ startReStr = r"\s*orb\s+eps\s+QP-eps\s+Sigma\s+Sigma_x\s+Sigma_c\s+Vxc\s+Z\s+dS\/de",
+ sections = ['turbomole_section_eigenvalues_list%s' % addStr],
+ subMatchers = [
+ SM (r"\s*in\s*eV"),
+ SM (r"\s*------------------------------------------------------------------------------------"),
+ #SM (startReStr = r"\s*[0-9]+\s+(?P<turbomole_eigenvalue_ks_GroundState__eV>[-+0-9.eEdD]+)\s+"
+ SM (r"\s*(?P<eigenstate_number>[0-9]+)\s+(?P<turbomole_eigenvalue_ks_GroundState__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_quasiParticle_energy__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_ExchangeCorrelation_perturbativeGW__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_ExactExchange_perturbativeGW__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_correlation_perturbativeGW__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_ks_ExchangeCorrelation__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_Z_factor>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_ExchangeCorrelation_perturbativeGW_derivation>[-+0-9.eEdD]+)", # % (1 * (addStr,)),
+ adHoc = lambda parser: parser.superContext.setStartingPointCalculation(parser),
+ repeats = True),
+ SM (r"\s*------------------------------------------------------------------------------------"),
+ SM (r"\s*(?P<eigenstate_number>[0-9]+)\s+(?P<turbomole_eigenvalue_ks_GroundState__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_quasiParticle_energy__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_ExchangeCorrelation_perturbativeGW__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_ExactExchange_perturbativeGW__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_correlation_perturbativeGW__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_eigenvalue_ks_ExchangeCorrelation__eV>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_Z_factor>[-+0-9.eEdD]+)\s+"
+ "(?P<turbomole_ExchangeCorrelation_perturbativeGW_derivation>[-+0-9.eEdD]+)",
+ adHoc = lambda parser: parser.superContext.setStartingPointCalculation(parser),
+ repeats = True)
+ ])
+ return SM (name = 'perturbativeGW_EigenvaluesGroup',
+ startReStr = r"\s*GW\s*version:",
+ sections = ['turbomole_section_eigenvalues_group%s' % addStr],
+ subMatchers = [
+ # non-spin-polarized
+ SM (name = 'GW_EigenvaluesNoSpinNonPeriodic',
+ startReStr = r"\s*orb\s+eps\s+QP-eps\s+Sigma\s+Sigma_x\s+Sigma_c\s+Vxc\s+Z\s+dS\/de",
+ sections = ['turbomole_section_eigenvalues_spin%s' % addStr],
+ forwardMatch = True,
+ subMatchers = [
+# SM (r"\s*-+"),
+# SM (r"\s*-+"),
+ GWEigenvaluesListSubMatcher.copy()
+ ]), # END EigenvaluesNoSpinNonPeriodic
+ ])
+ # now construct the two subMatchers
+ GWEigenvaluesGroupSubMatcher = build_GWeigenvaluesGroupSubMatcher('_perturbativeGW')
+
########################################
# return main Parser
########################################
@@ -261,25 +333,27 @@ def build_TurbomoleMainFileSimpleMatcher():
sections = ['section_run'],
subMatchers = [
SM (name = 'ProgramHeader',
- startReStr = r"\s*RUNNING PROGRAM",
+# startReStr = r"\s*RUNNING PROGRAM",
+ startReStr = r"",
subMatchers = [
+# SM (r"\s*TURBOMOLE V(?P<turbomole_program_version>[0-9.]+)")
SM (r"\s*dscf \((?P<turbomole_nodename>[a-zA-Z0-9]+)\) \: TURBOMOLE V(?P<turbomole_program_version>[0-9.]+)")
]), # END ProgramHeader
#=============================================================================
# read OUPUT file *.r, the method part comes from INPUT file *.i, so we
# do not need to parser INPUT file, the OUTPUT file contains all information
#=============================================================================
- SM (name = 'NewRun',
- startReStr = r"\s*SCF run will be profiled \!",
- endReStr = r"\s*\*\*\*\* dscf \: all done \*\*\*\*",
+ SM (name = 'NewRun',
+ startReStr = r"\s*Copyright \(C\) ",
+ endReStr = r"\s*\*\*\*\*\s",
repeats = True,
required = True,
forwardMatch = True,
- fixedStartValues={'program_name': 'Turbomole', 'program_basis_set_type': 'numeric AOs' },
+ fixedStartValues={'program_name': 'Turbomole', 'program_basis_set_type': 'GTOs' },
subMatchers = [
#controlInOutSubMatcher,
SM (name = 'SectionMethod',
- startReStr = r"\s*SCF run will be profiled \!",
+ startReStr = r"\s*Copyright \(C\) ",
sections = ['section_method'],
subMatchers = [
# parse geometry writeout of aims
@@ -290,7 +364,8 @@ def build_TurbomoleMainFileSimpleMatcher():
# the actual section for a single configuration calculation starts here
SM (name = 'SingleConfigurationCalculation',
#startReStr = r"\s*start vectors will be provided from a core hamilton",
- startReStr = r"\s*\-ecp\- integrals",
+ startReStr = r"\s*1e\-*integrals",
+ #startReStr = r"\s*\|",
repeats = True,
subMatchers = [
SM (name = 'PeriodicEmbeddingSettings',
@@ -309,12 +384,14 @@ def build_TurbomoleMainFileSimpleMatcher():
#EigenvaluesGroupSubMatcher
]), # END ScfInitialization
SM (name = 'EigenvaluesGroupSubMatcher',
- startReStr = r"\s+orbitals [a-zA-Z\$\_]+ (?: will be written to file) [a-zA-Z]+",
+ #startReStr = r"\s+orbitals [a-zA-Z\$\_]+ (?: will be written to file) [a-zA-Z]+",
+ startReStr = r"\s*orbitals\s*\$",
#sections = ['section_scf_iteration'],
subMatchers = [
EigenvaluesGroupSubMatcher
- ])
- ])#, # END SingleConfigurationCalculation
+ ])
+ ]), # END SingleConfigurationCalculation
+ GWEigenvaluesGroupSubMatcher
]) # CLOSING SM NewRun
]) # END Root
diff --git a/test/examples/benzene-g0w0.out b/test/examples/benzene-g0w0.out
new file mode 100644
index 0000000..a462284
--- /dev/null
+++ b/test/examples/benzene-g0w0.out
@@ -0,0 +1,3085 @@
+ operating system is UNIX !
+ hostname is thnec245
+
+ escf (thnec245) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
+ Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
+
+
+ 2016-07-18 19:20:01.531
+
+
+
+
+ e s c f
+
+ quantum chemistry group
+ university of karlsruhe
+ germany
+
+
+ integral direct evaluation of
+
+ * excitation energies and transition moments
+ * dynamic response properties
+ * stabilities
+
+
+
+ references (see also programs dscf and ridft)
+
+ implementation and benchmarks (review)
+ F. Furche and D. Rappoport,
+ "Density functional methods for excited states:
+ equilibrium structure and electronic spectra",
+ ch. III of "Computational Photochemistry", ed. by
+ M. Olivucci, vol. 16 of "Theoretical and Computational
+ Chemistry", Elsevier, Amsterdam, 2005.
+
+ two-component TDDFT with spin-orbit coupling
+ M. Kuehn and F. Weigend,
+ J. Chem. Theory Comput. 9 (2013), 5341.
+
+ GW quasi particle energies
+ M. J. van Setten, F. Weigend, and F. Evers,
+ J. Chem. Theory Comput. 9 (2013), 232.
+
+ Current-density dependent meta-GGA Linear Response
+ J. E. Bates and F. Furche,
+ J. Chem. Phys. 137 (2012), 164105.
+
+ spin-flip method
+ M. Kuehn and F. Weigend,
+ Chem. Phys. Chem. 12 (2011), 3331.
+
+ RI-J method
+ R. Bauernschmitt, M. Haeser, O. Treutler, and R. Ahlrichs,
+ Chem. Phys. Lett. 264 (1997), 573.
+
+ density functional implementation
+ R. Bauernschmitt and R. Ahlrichs,
+ Chem. Phys. Lett. 256 (1996), 454.
+ R. Bauernschmitt and R. Ahlrichs,
+ J. Chem. Phys. 104 (1996), 9047.
+
+ UHF extension (RPA and CIS)
+ C. Ochsenfeld, J. Gauss, and R. Ahlrichs,
+ J. Chem. Phys. 103 (1995), 7401.
+
+ integral direct algorithm
+ H. Weiss, R. Ahlrichs, and M. Haeser,
+ J. Chem. Phys. 99 (1993), 1262.
+
+
+
+
+
+ +--------------------------------------------------+
+ | Atomic coordinate, charge and isotop information |
+ +--------------------------------------------------+
+
+ atomic coordinates atom charge isotop
+ 2.63118538 -0.00000000 -0.00000014 c 6.000 0
+ 1.31559339 2.27867499 0.00000022 c 6.000 0
+ -1.31559339 2.27867499 -0.00000021 c 6.000 0
+ -2.63118538 -0.00000000 0.00000014 c 6.000 0
+ -1.31559339 -2.27867499 -0.00000022 c 6.000 0
+ 1.31559339 -2.27867499 0.00000021 c 6.000 0
+ 4.67672346 0.00000000 -0.00000037 h 1.000 0
+ 2.33836541 4.05016280 0.00000028 h 1.000 0
+ -2.33836541 4.05016280 -0.00000025 h 1.000 0
+ -4.67672346 0.00000000 0.00000030 h 1.000 0
+ -2.33836541 -4.05016280 -0.00000030 h 1.000 0
+ 2.33836541 -4.05016280 0.00000034 h 1.000 0
+
+ center of nuclear mass : -0.00000000 -0.00000000 0.00000000
+ center of nuclear charge: -0.00000000 -0.00000000 0.00000000
+
+ +--------------------------------------------------+
+ | basis set information |
+ +--------------------------------------------------+
+
+ we will work with the 1s 3p 5d 7f 9g ... basis set
+ ...i.e. with spherical basis functions...
+
+ type atoms prim cont basis
+ ---------------------------------------------------------------------------
+ c 6 34 19 def-TZVP [5s3p1d|11s6p1d]
+ h 6 8 6 def-TZVP [3s1p|5s1p]
+ ---------------------------------------------------------------------------
+ total: 12 252 150
+ ---------------------------------------------------------------------------
+
+ total number of primitive shells : 24
+ total number of contracted shells : 78
+ total number of cartesian basis functions : 156
+ total number of SCF-basis functions : 150
+
+
+ residuum convergence criterium : 0.10E-04
+
+
+ integral neglect threshold : 0.21E-10
+ integral storage threshold THIZE : 0.10E-04
+ integral storage threshold THIME : 5
+
+ RPA SINGLET-EXCITATION-CALCULATION
+
+ symmetry group of the molecule : c1
+
+ the group has the following generators :
+ c1(z)
+
+ 1 symmetry operations found
+
+ there are 1 real representations : a
+
+ maximum number of shells which are related by symmetry : 1
+
+ IRREPs of excited states : a
+
+
+ determining totally symmetric integral contributions
+ - equivalent to irreducible tensor elements -
+ which can be formed within each triple of representations :
+
+ representation triple contributions
+
+ a a a 1
+
+ mo occupation :
+ irrep mo's occupied
+ a 150 21
+
+ number of basis functions : 150
+ number of occupied orbitals : 21
+
+
+ biggest AO integral is expected to be 5.725698708
+ MOs are in ASCII format !
+
+
+ reading orbital data $scfmo from file mos .
+
+ orbital characterization : scfconv=7
+
+ all orbitals will be included in the transformation
+
+ number of non-frozen orbitals : 150
+ number of non-frozen occupied orbitals : 21
+
+
+
+ dimension of super-tensorspace: 2
+
+ IRREP tensor space dimension number of roots
+
+ a 2709 2709
+
+ maximum number of Davidson iterations set to 25
+
+
+ machine precision: 2.22D-16
+
+
+ logfile sing_a will be constructed
+
+
+ Block Davidson iteration
+
+
+ total number of roots to be determined:2709
+
+
+ maximum core memory set to 500 MB,
+ corresponding to 1320 vectors in CAO basis
+
+
+ maximum number of simultaneously treated vectors (including degeneracy): ***
+
+
+ Recommendation for optimum performance: Increase the maximum amount of
+ allocatable core memory (e.g. $rpacor, $maxcor) to 2709 MB or to the
+ maximum amount of core memory available on your machine.
+
+
+ Iteration IRREP Converged Max. Euclidean
+ roots residual norm
+
+ 1 a 2709 9.471024094158275D-09
+
+
+ converged!
+
+ Eigenpairs written on logfile sing_a
+
+
+ IRREP Vector Eigenvalue Euclidean residual norm
+
+ a 1 2.184019454094432D-01 4.147491538158357D-12
+ 2 2.195551705780062D-01 2.377318841513844D-11
+ 3 2.791030112062879D-01 2.228658131409623D-11
+ 4 2.791033223003831D-01 3.100994468279364D-11
+ 5 3.067493935559287D-01 2.711799618992746D-12
+ 6 3.067505404201152D-01 2.539710706910778D-12
+ 7 3.271168079073484D-01 3.869467468815062D-12
+ 8 3.399712329157724D-01 2.365066024706260D-12
+ 9 3.464899902265923D-01 4.944618178823029D-12
+ 10 3.464899919357911D-01 3.715326021830374D-12
+ 11 3.524181541479147D-01 5.101257418575082D-12
+ 12 3.524182080828357D-01 7.455918586817498D-12
+ 13 3.524990764120556D-01 6.892614347988198D-12
+ 14 3.715256343374809D-01 3.385969151315350D-12
+ 15 3.719927333438073D-01 4.355371699953812D-12
+ 16 3.781493596891474D-01 3.288750141799917D-12
+ 17 3.781494908271246D-01 3.133817673200081D-12
+ 18 3.800239827587325D-01 2.921508842318514D-12
+ 19 3.841935864362110D-01 3.117117861685007D-11
+ 20 3.841940247491811D-01 3.718184397630615D-11
+ 21 3.856169303937869D-01 4.000294800927463D-12
+ 22 3.856178581889539D-01 3.191971254264430D-12
+ 23 4.087895705122450D-01 2.765214749237447D-12
+ 24 4.087905879591651D-01 2.254981658990380D-12
+ 25 4.136611113873104D-01 5.664672442325491D-12
+ 26 4.136615274589401D-01 4.231599786090921D-12
+ 27 4.191864900923085D-01 7.855257077399714D-12
+ 28 4.468777931942584D-01 2.110242031330919D-10
+ 29 4.468778949171644D-01 1.741123950168602D-10
+ 30 4.540046620620856D-01 4.542261473526204D-11
+ 31 4.540057578439909D-01 4.041056834776779D-11
+ 32 4.559913673367431D-01 2.024352118671140D-10
+ 33 4.559922526012806D-01 1.358286354970201D-10
+ 34 4.589348479474258D-01 4.955354221640690D-12
+ 35 4.589353488479655D-01 3.705916656116961D-12
+ 36 4.617215977713273D-01 1.955171616811410D-12
+ 37 4.617225925217707D-01 2.440714230924705D-12
+ 38 4.689035078570930D-01 1.749443683472496D-10
+ 39 4.727187247493261D-01 1.655936289668882D-12
+ 40 4.757344160435454D-01 3.017366154314917D-12
+ 41 4.774745236772060D-01 2.275175790885482D-12
+ 42 4.774745295456143D-01 2.129993547695692D-12
+ 43 4.841378541195405D-01 1.498657481762731D-12
+ 44 4.847512505415644D-01 2.330770315690377D-10
+ 45 4.854044797420720D-01 4.946172321046432D-12
+ 46 4.854045160677739D-01 5.790480605076943D-12
+ 47 4.861568937599750D-01 4.272415131512911D-10
+ 48 4.861570035329870D-01 2.948467526067522D-10
+ 49 4.915964738745562D-01 7.983809541185993D-12
+ 50 4.923797233746374D-01 2.318189738687617D-12
+ 51 4.945623176507489D-01 4.530446874286314D-12
+ 52 4.984941833772295D-01 9.141311659208885D-11
+ 53 5.067861245376615D-01 3.748712670246213D-11
+ 54 5.067863236394624D-01 4.346858977521516D-11
+ 55 5.112541959755069D-01 1.208627032508786D-10
+ 56 5.140130748513954D-01 2.801372213070250D-10
+ 57 5.140132864236611D-01 3.846668437744706D-10
+ 58 5.211554054796660D-01 7.328332314030758D-12
+ 59 5.224543982366521D-01 5.935508442273580D-12
+ 60 5.224545310342653D-01 5.054204561631039D-12
+ 61 5.244222893381487D-01 5.195559027245080D-12
+ 62 5.327650377408030D-01 3.814694969659771D-12
+ 63 5.327652455584106D-01 3.109067951715404D-12
+ 64 5.333401109198039D-01 5.544009229224613D-12
+ 65 5.333402941964606D-01 6.044442470487399D-12
+ 66 5.347466262179672D-01 4.349545635634650D-12
+ 67 5.374076882530581D-01 3.161790935938412D-10
+ 68 5.416446571244294D-01 1.391553861189421D-09
+ 69 5.416449812238593D-01 2.159447581927630D-09
+ 70 5.456597489110152D-01 1.323103036976748D-10
+ 71 5.456598819951116D-01 1.287166083117710D-10
+ 72 5.575523174873621D-01 5.950610369697188D-12
+ 73 5.575527107127778D-01 9.297831167878009D-12
+ 74 5.664282512489499D-01 6.312796543547270D-12
+ 75 5.664283616943497D-01 5.239443839847202D-12
+ 76 5.726090820103038D-01 6.341163971472231D-12
+ 77 5.783512407520797D-01 7.097968953309235D-10
+ 78 5.783514935061820D-01 1.074267911956181D-09
+ 79 5.822906876799374D-01 5.841050804566469D-12
+ 80 5.885766061102553D-01 2.315569766376437D-11
+ 81 5.885775435396955D-01 1.676325853499405D-11
+ 82 5.895840994330924D-01 9.029019994598219D-11
+ 83 5.904009085834578D-01 1.702201841719172D-10
+ 84 5.904009157864006D-01 1.263929510694454D-10
+ 85 5.925413545742279D-01 5.814646892000770D-11
+ 86 5.936367966565520D-01 7.211225549657351D-10
+ 87 5.936368322202817D-01 5.039865702381761D-10
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+ 2701 3.414217262413705D+01 5.494388345944698D-10
+ 2702 3.414217296138924D+01 6.353503290623886D-10
+ 2703 3.414245805434224D+01 4.078494468435558D-10
+ 2704 3.431676909974635D+01 1.547705107995325D-09
+ 2705 3.431730123583387D+01 1.010471798602261D-09
+ 2706 3.431730152939665D+01 1.051532996545000D-09
+ 2707 3.431837178716909D+01 9.777830986827596D-10
+ 2708 3.431837207596030D+01 1.065440802129933D-09
+ 2709 3.431888302885813D+01 1.247934806917805D-09
+
+
+ <geterg> : there is no data group $energy
+
+
+ Warning! Ground state energy set to zero.
+
+
+
+
+ Selection rules for point group c1
+
+
+ Subduction with respect to c1 :
+
+ Polar vector representation: a
+
+ Axial vector representation: a
+
+ Symmetric second rank tensor representation: a
+
+
+
+
+ Ground state
+
+
+ Total energy: 0.000000000000000
+
+ Charge:
+
+ elec nuc total
+
+ -42.000000 42.000000 -0.000000
+
+
+ Electric dipole moment:
+
+ elec nuc total
+
+ x 0.000000 -0.000000 0.000000 Norm: 0.000000
+ y 0.000000 -0.000000 0.000000
+ z -0.000000 0.000000 -0.000000 Norm / debye: 0.000000
+
+
+ Electric quadrupole moment:
+
+ elec nuc total
+
+ xx -213.942214 190.231797 -23.710417
+ yy -213.942183 190.231908 -23.710275 1/3*trace: -25.960116
+ zz -30.459655 0.000000 -30.459655
+ xy 0.000000 -0.000000 -0.000000
+ xz -0.000002 0.000002 -0.000000 Anisotropy: 6.749309
+ yz -0.000000 0.000000 -0.000000
+
+
+
+ gw: Initialization, memory allocation
+
+ ==== gw reading < control > ==========================================
+ number of gw orbitals = 1
+ ==== gw end read < control > =========================================
+
+ GW version 60813
+ paremeters:
+ -------------------------------------------
+ number of levels to calculate 26
+ number of excitations 2709
+ number of spin channels 1
+ type of gw 0:G0W0 1: GW0 0
+ number of qpe iterations 0->lpqpe 0
+ rpa response function T
+ limit Z to 0.5 - 1.0 F
+ nmo 150
+ nfungw -999
+ eta (Hartree) 0.00100
+ calculate for a series of etas F
+ extrapolate to eta = 0 F
+ qpe mixing parameter 0.60000
+ amount of debugging info 10
+ -------------------------------------------
+
+ gw: Calculation of sigmax
+ gw: Getting the xc energies
+ gw: vxc CAO ->MO,selection of diagonal elements
+ gw: Calculation of sigmac and dsigmac
+ gw: Loop over blocks of vectors (passes)
+
+ Pass: 1
+ Number of CAO vectors: 1320
+ gw: Transformation MO-CAO
+ gw: G(nu,mu)=(nu,mu|kappa,lamda)*(X+Y)(Kappa,lambda)
+ gw: Transformation CAO-MO-CAO, G(nu,mu)->G(p,q)
+ gw: Here comes (pq|ia)(X+Y)_{ia}
+
+ Pass: 2
+ Number of CAO vectors: 1320
+ gw: Transformation MO-CAO
+ gw: G(nu,mu)=(nu,mu|kappa,lamda)*(X+Y)(Kappa,lambda)
+ gw: Transformation CAO-MO-CAO, G(nu,mu)->G(p,q)
+ gw: Here comes (pq|ia)(X+Y)_{ia}
+
+ Pass: 3
+ Number of CAO vectors: 69
+ gw: Transformation MO-CAO
+ gw: G(nu,mu)=(nu,mu|kappa,lamda)*(X+Y)(Kappa,lambda)
+ gw: Transformation CAO-MO-CAO, G(nu,mu)->G(p,q)
+ gw: Here comes (pq|ia)(X+Y)_{ia}
+ ------------------------------------------------------------------------------------
+ GW version: 60813
+ orb eps QP-eps Sigma Sigma_x Sigma_c Vxc Z dS/de
+ in eV
+ ------------------------------------------------------------------------------------
+ 1 -305.727 -322.791 -87.839 -97.288 9.449 0.000 0.194 -4.148
+ 2 -305.712 -322.325 -87.910 -97.289 9.378 0.000 0.189 -4.292
+ 3 -305.712 -322.327 -87.910 -97.289 9.379 0.000 0.189 -4.291
+ 4 -305.677 -321.795 -88.023 -97.292 9.269 0.000 0.183 -4.461
+ 5 -305.677 -321.797 -88.023 -97.292 9.269 0.000 0.183 -4.461
+ 6 -305.661 -321.526 -88.081 -97.294 9.213 0.000 0.180 -4.552
+ 7 -31.362 -43.376 -27.350 -26.500 -0.850 0.000 0.439 -1.276
+ 8 -27.648 -31.729 -28.022 -25.678 -2.344 0.000 0.146 -5.866
+ 9 -27.648 -31.728 -28.022 -25.678 -2.344 0.000 0.146 -5.868
+ 10 -22.445 -30.121 -26.443 -23.550 -2.893 0.000 0.290 -2.445
+ 11 -22.445 -30.121 -26.443 -23.550 -2.893 0.000 0.290 -2.445
+ 12 -19.350 -30.060 -23.755 -20.751 -3.004 0.000 0.451 -1.218
+ 13 -17.508 -33.318 -24.620 -21.307 -3.313 0.000 0.642 -0.557
+ 14 -16.909 -34.733 -27.574 -22.394 -5.180 0.000 0.646 -0.547
+ 15 -16.034 -34.070 -25.382 -20.847 -4.535 0.000 0.711 -0.407
+ 16 -16.034 -34.070 -25.382 -20.847 -4.535 0.000 0.711 -0.407
+ 17 -13.656 -31.280 -23.522 -17.198 -6.324 0.000 0.749 -0.335
+ 18 -13.492 -34.276 -26.690 -20.935 -5.755 0.000 0.779 -0.284
+ 19 -13.492 -34.276 -26.690 -20.935 -5.755 0.000 0.779 -0.284
+ 20 -9.171 -27.735 -23.615 -15.599 -8.016 0.000 0.786 -0.272
+ 21 -9.171 -27.735 -23.615 -15.599 -8.016 0.000 0.786 -0.272
+ ------------------------------------------------------------------------------------
+ 22 3.364 -1.748 -5.966 -6.815 0.849 0.000 0.857 -0.167
+ 23 3.364 -1.748 -5.966 -6.815 0.849 0.000 0.857 -0.167
+ 24 4.270 2.559 -1.881 -1.985 0.104 0.000 0.910 -0.099
+ 25 5.061 3.660 -1.537 -1.543 0.006 0.000 0.912 -0.097
+ 26 5.061 3.660 -1.537 -1.543 0.006 0.000 0.912 -0.097
+ ------------------------------------------------------------------------------------
+
+gw: finished qpe iteration 0 150
+ gw: deallocating GW arrays
+
+
+ ------------------------------------------------------------------------
+ total cpu-time : 2 hours 30 minutes and 48 seconds
+ total wall-time : 2 hours 31 minutes and 39 seconds
+ ------------------------------------------------------------------------
+
+
+ **** escf : all done ****
+
+
+ 2016-07-18 21:51:39.888
+
+ escf ended normally
--
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