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Commit ef195ccb authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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added test for version lithium

parent 1d2046cd
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parser/parser-exciting/parser_exciting_helium.py
View file @ ef195ccb
...@@ -7,6 +7,8 @@ from nomadcore.caching_backend import CachingLevel ...@@ -7,6 +7,8 @@ from nomadcore.caching_backend import CachingLevel
from nomadcore.unit_conversion import unit_conversion from nomadcore.unit_conversion import unit_conversion
import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure #, exciting_parser_input import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure #, exciting_parser_input
################ PARSER FOR VERSION ************* LITHIUM ****************
class ExcitingHeliumParserContext(object): class ExcitingHeliumParserContext(object):
def startedParsing(self, path, parser): def startedParsing(self, path, parser):
......
src/main/scala/eu/nomad_lab/parsers/ExcitingParserHelium.scala
View file @ ef195ccb
...@@ -37,7 +37,7 @@ object ExcitingParserHelium extends SimpleExternalParserGenerator( ...@@ -37,7 +37,7 @@ object ExcitingParserHelium extends SimpleExternalParserGenerator(
), ),
mainFileTypes = Seq("text/.*"), mainFileTypes = Seq("text/.*"),
mainFileRe = """\s*\+-----------------------------------+\+\s* mainFileRe = """\s*\+-----------------------------------+\+\s*
\s*\|\s*EXCITING\s(?<version>helium\s*\S*) started\s*\|\s* \s*\|\s*EXCITING\s(?<version>Lithium\s*\S*) started\s*\|\s*
(?:\s*\|\sversion hash id:\s*(?<hashId>\S+)\s*\|)?""".r, (?:\s*\|\sversion hash id:\s*(?<hashId>\S+)\s*\|)?""".r,
cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/exciting/parser/parser-exciting/parser_exciting_helium.py", cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/exciting/parser/parser-exciting/parser_exciting_helium.py",
"--uri", "${mainFileUri}", "${mainFilePath}"), "--uri", "${mainFileUri}", "${mainFilePath}"),
......
src/test/scala/eu/nomad_lab/parsers/ExcitingParserSpec.scala
View file @ ef195ccb
...@@ -30,12 +30,12 @@ object ExcitingParserSpec extends Specification { ...@@ -30,12 +30,12 @@ object ExcitingParserSpec extends Specification {
"ExcitingParserHeliumTest" >> { "ExcitingParserHeliumTest" >> {
"test with json-events" >> { "test with json-events" >> {
ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/helium/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/lithium/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
} }
} }
"test with json" >> { "test with json" >> {
ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/helium/INFO.OUT", "json") must_== ParseResult.ParseSuccess ParserRun.parse(ExcitingParserHelium, "parsers/exciting/test/examples/lithium/INFO.OUT", "json") must_== ParseResult.ParseSuccess
} }
"ExcitingParserTestiGW" >> { "ExcitingParserTestiGW" >> {
......
test/examples/lithium/CHGDIST.OUT 0 → 100644
View file @ ef195ccb
0.1499248942E-01
0.1259719477E-02
0.2618831033E-02
0.2800108022E-03
0.6287249776E-04
0.7759702657E-05
0.2981820782E-06
test/examples/lithium/DTOTENERGY.OUT 0 → 100644
View file @ ef195ccb
3.350857592
0.3590938718
0.6467439185
0.3169387988E-01
0.1316556372E-01
0.3730340075E-03
0.8414481385E-04
test/examples/lithium/EIGVAL.OUT 0 → 100644
View file @ ef195ccb
3 : nkpt
10 : nstsv
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.2388439933 2.000000000
2 0.2045853285 2.000000000
3 0.2045853285 2.000000000
4 0.2045853376 2.000000000
5 0.2921081495 0.000000000
6 0.2921081495 0.000000000
7 0.2921081587 0.000000000
8 0.3263354932 0.000000000
9 0.4819483259 0.000000000
10 0.4819483259 0.000000000
2 0.5000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.1515032915 2.000000000
2 -0.5650341862E-01 2.000000000
3 0.1590877793 2.000000000
4 0.1590877793 2.000000000
5 0.2559491957 0.000000000
6 0.3193296083 0.000000000
7 0.3193296167 0.000000000
8 0.4755431771 0.000000000
9 0.5872465183 0.000000000
10 0.5872465436 0.000000000
3 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -0.8486821696E-01 2.000000000
2 -0.8486820703E-01 2.000000000
3 0.9613686221E-01 2.000000000
4 0.9613687213E-01 2.000000000
5 0.2210128473 0.000000000
6 0.2210128672 0.000000000
7 0.5716835400 0.000000000
8 0.5716835499 0.000000000
9 0.6053037731 0.000000000
10 0.6053037830 0.000000000
test/examples/lithium/EQATOMS.OUT 0 → 100644
View file @ ef195ccb
Species : 1 (Si)
atom 1 is equivalent to atom(s)
1 2
atom 2 is equivalent to atom(s)
1 2
test/examples/lithium/EVALCORE.OUT 0 → 100644
View file @ ef195ccb
Species : 1 (Si), atom : 1
n = 1, l = 0, k = 1 : -65.06229218
n = 2, l = 0, k = 1 : -4.690669452
n = 2, l = 1, k = 1 : -3.099403163
n = 2, l = 1, k = 2 : -3.075715729
Species : 1 (Si), atom : 2
n = 1, l = 0, k = 1 : -65.06229218
n = 2, l = 0, k = 1 : -4.690669452
n = 2, l = 1, k = 1 : -3.099403163
n = 2, l = 1, k = 2 : -3.075715729
test/examples/lithium/FERMIDOS.OUT 0 → 100644
View file @ ef195ccb
0.6381769700E-11
0.2479907339E-08
0.6320071989E-11
0.6320162550E-11
0.6320419759E-11
0.6320585884E-11
0.6319537310E-11
0.6319509142E-11
0.6320437071E-11
test/examples/lithium/GEOMETRY.OUT 0 → 100644
View file @ ef195ccb
scale
1.0
scale1
1.0
scale2
1.0
scale3
1.0
avec
5.130000000 5.130000000 0.000000000
5.130000000 0.000000000 5.130000000
0.000000000 5.130000000 5.130000000
atoms
1 : nspecies
'Si.xml' : spfname
2 : natoms; atpos, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000
test/examples/lithium/IADIST.OUT 0 → 100644
View file @ ef195ccb
Distance between is = 1 (Si), ia = 1 and
is = 1 (Si), ia = 1 : 0.000000000
is = 1 (Si), ia = 2 : 4.442710321
Distance between is = 1 (Si), ia = 2 and
is = 1 (Si), ia = 1 : 4.442710321
is = 1 (Si), ia = 2 : 0.000000000
test/examples/lithium/INFO.OUT 0 → 100644
View file @ ef195ccb
+-----------------------------------------------------------+
| EXCITING Lithium (18.01.24) started |
| version hash id: 8afbd4c3963e94c5e5bd93deefcdf4bc1c2d72bf |
+-----------------------------------------------------------+
Date (YYYY-MM-DD) : 2018-01-24
Time (hh:mm:ss) : 14:36:28
All units are atomic (Hartree, Bohr, etc.)
+-------------------------------------------------+
| Ground-state run starting from atomic densities |
+-------------------------------------------------+
Lattice vectors :
5.130000000 5.130000000 0.000000000
5.130000000 0.000000000 5.130000000
0.000000000 5.130000000 5.130000000
Reciprocal lattice vectors :
0.6123962288 0.6123962288 -0.6123962288
0.6123962288 -0.6123962288 0.6123962288
-0.6123962288 0.6123962288 0.6123962288
Unit cell volume : 270.0113940
Brillouin zone volume : 0.9186657265
Species : 1 (Si)
parameters loaded from : Si.xml
name : silicon
nuclear charge : -14.00000000
electronic charge : 14.00000000
atomic mass : 51196.73454
muffin-tin radius : 2.100000000
number of radial points in muffin-tin : 397
atomic positions (lattice), magnetic fields (Cartesian) :
1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 : 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000
Total number of atoms per unit cell : 2
Spin treatment :
spin-unpolarised
Number of Bravais lattice symmetries : 48
Number of crystal symmetries : 48
k-point grid : 2 2 2
k-point offset : 0.000000000 0.000000000 0.000000000
k-point set is reduced with crystal symmetries
Total number of k-points : 3
Smallest muffin-tin radius times maximum |G+k| : 7.000000000
Species with smallest (or selected) muffin-tin radius : 1 (Si)
Maximum |G+k| for APW functions : 3.333333333
Maximum |G| for potential and density : 12.00000000
Polynomial order for pseudocharge density : 9
G-vector grid sizes : 30 30 30
Total number of G-vectors : 7799
Maximum angular momentum used for
APW functions : 10
computing H and O matrix elements : 5
potential and density : 6
inner part of muffin-tin : 2
Total nuclear charge : -28.00000000
Total core charge : 20.00000000
Total valence charge : 8.000000000
Total excess charge : 0.000000000
Total electronic charge : 28.00000000
Effective Wigner radius, r_s : 1.320419158
Number of empty states : 5
Total number of valence states : 10
Total number of local-orbitals : 20
Exchange-correlation type : 22
PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
Generalised gradient approximation (GGA)
Smearing scheme :
Gaussian
Smearing width : 0.1000000000E-02
Radial integration step length : 4
Density and potential initialised from atomic data
Using Multisecant Broyden potential mixing (2)
+------------------------------+
| Self-consistent loop started |
+------------------------------+
+-------------------------+
| Iteration number : 1 |
+-------------------------+
Using advanced method for search of linearization energies
Energies :
Fermi : 0.154732628628
sum of eigenvalues : -317.501418874
electronic kinetic : 578.834827613
core electron kinetic : 567.704471956
Coulomb : -1119.36562176
Coulomb potential : -843.153555185
nuclear-nuclear : -87.7475302353
electron-nuclear : -1220.08262787
Hartree : 188.464536343
Madelung : -697.788844171
xc potential : -53.1826913019
exchange : -39.5010441027
correlation : -1.25641786536
total energy : -581.288256118
Density of states at Fermi energy : 0.6381769700E-11
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4562466636E-02
valence : 8.000000000
interstitial : 3.725620652
muffin-tins
species : 1 (Si)
atom 1 : 12.13718967
atom 2 : 12.13718967
total in muffin-tins : 24.27437935
total charge : 28.00000000
Time (CPU seconds) : 0.83
+-------------------------+
| Iteration number : 2 |
+-------------------------+
Using advanced method for search of linearization energies
Energies :
Fermi : 0.219332183543
sum of eigenvalues : -315.138971149
electronic kinetic : 581.199104799
core electron kinetic : 569.341538535
Coulomb : -1118.46692497
Coulomb potential : -843.272635869
nuclear-nuclear : -87.7475302353
electron-nuclear : -1218.16615360
Hartree : 187.446758863
Madelung : -696.830607033
xc potential : -53.0654400797
exchange : -39.4108908809
correlation : -1.25868747709
total energy : -577.937398526
Density of states at Fermi energy : 0.2479907339E-08
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4700219203E-02
valence : 8.000000000
interstitial : 3.889798357
muffin-tins
species : 1 (Si)
atom 1 : 12.05510082
atom 2 : 12.05510082
total in muffin-tins : 24.11020164
total charge : 28.00000000
RMS change in effective potential (target) : 0.2955148583E-01 ( 0.1000000000E-05)
Absolute change in total energy (target) : 3.350857592 ( 0.1000000000E-03)
Charge distance (target) : 0.1499248942E-01 ( 0.1000000000E-02)
Time (CPU seconds) : 1.15
+-------------------------+
| Iteration number : 3 |
+-------------------------+
Using advanced method for search of linearization energies
REDuction and DMIX in Broyd: 1.0426 0.2000
Energies :
Fermi : 0.216721100320
sum of eigenvalues : -315.375719160
electronic kinetic : 581.002649942
core electron kinetic : 569.633141275
Coulomb : -1118.61737127
Coulomb potential : -843.296741224
nuclear-nuclear : -87.7475302353
electron-nuclear : -1218.44294085
Hartree : 187.573099811
Madelung : -696.969000659
xc potential : -53.0816278780
exchange : -39.4232154515
correlation : -1.25855561800
total energy : -578.296492398
Density of states at Fermi energy : 0.6320071989E-11
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4659686737E-02
valence : 8.000000000
interstitial : 3.875958114
muffin-tins
species : 1 (Si)
atom 1 : 12.06202094
atom 2 : 12.06202094
total in muffin-tins : 24.12404189
total charge : 28.00000000
RMS change in effective potential (target) : 0.1832460489E-01 ( 0.1000000000E-05)
Absolute change in total energy (target) : 0.3590938718 ( 0.1000000000E-03)
Charge distance (target) : 0.1259719477E-02 ( 0.1000000000E-02)
Time (CPU seconds) : 1.46
+-------------------------+
| Iteration number : 4 |
+-------------------------+
Using advanced method for search of linearization energies
REDuction and DMIX in Broyd: 1.0640 0.2000
Energies :
Fermi : 0.209675935795
sum of eigenvalues : -315.809046132
electronic kinetic : 580.591998023
core electron kinetic : 569.372098454
Coulomb : -1118.83363514
Coulomb potential : -843.293030006
nuclear-nuclear : -87.7475302353
electron-nuclear : -1218.87917980
Hartree : 187.793074898
Madelung : -697.187120136
xc potential : -53.1080141482
exchange : -39.4433839586
correlation : -1.25821524100
total energy : -578.943236316
Density of states at Fermi energy : 0.6320162550E-11
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4595919830E-02
valence : 8.000000000
interstitial : 3.846243196
muffin-tins
species : 1 (Si)
atom 1 : 12.07687840
atom 2 : 12.07687840
total in muffin-tins : 24.15375680
total charge : 28.00000000
RMS change in effective potential (target) : 0.7046239472E-03 ( 0.1000000000E-05)
Absolute change in total energy (target) : 0.6467439185 ( 0.1000000000E-03)
Charge distance (target) : 0.2618831033E-02 ( 0.1000000000E-02)
Time (CPU seconds) : 1.77
+-------------------------+
| Iteration number : 5 |
+-------------------------+
Using advanced method for search of linearization energies
REDuction and DMIX in Broyd: 1.0986 0.2000
Energies :
Fermi : 0.210410499370
sum of eigenvalues : -315.785864143
electronic kinetic : 580.630038795
core electron kinetic : 569.414752888
Coulomb : -1118.84029724
Coulomb potential : -843.308329207
nuclear-nuclear : -87.7475302353
electron-nuclear : -1218.87720481
Hartree : 187.784437802
Madelung : -697.186132641
xc potential : -53.1075737310
exchange : -39.4430238198
correlation : -1.25826016742
total energy : -578.911542436
Density of states at Fermi energy : 0.6320419759E-11
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4596960669E-02
valence : 8.000000000
interstitial : 3.849175615
muffin-tins
species : 1 (Si)
atom 1 : 12.07541219
atom 2 : 12.07541219
total in muffin-tins : 24.15082439
total charge : 28.00000000
RMS change in effective potential (target) : 0.2298954692E-03 ( 0.1000000000E-05)
Absolute change in total energy (target) : 0.3169387988E-01 ( 0.1000000000E-03)
Charge distance (target) : 0.2800108022E-03 ( 0.1000000000E-02)
Time (CPU seconds) : 2.08
+-------------------------+
| Iteration number : 6 |
+-------------------------+
Using advanced method for search of linearization energies
REDuction and DMIX in Broyd: 1.0995 0.2000
Energies :
Fermi : 0.210241826341
sum of eigenvalues : -315.794614485
electronic kinetic : 580.620032803
core electron kinetic : 569.407139623
Coulomb : -1118.84309938
Coulomb potential : -843.306596710
nuclear-nuclear : -87.7475302353
electron-nuclear : -1218.88454159
Hartree : 187.788972438
Madelung : -697.189801028
xc potential : -53.1080505783
exchange : -39.4433900184
correlation : -1.25825140218
total energy : -578.924708000
Density of states at Fermi energy : 0.6320585884E-11
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4595817808E-02
valence : 8.000000000
interstitial : 3.848449301
muffin-tins
species : 1 (Si)
atom 1 : 12.07577535
atom 2 : 12.07577535
total in muffin-tins : 24.15155070
total charge : 28.00000000
RMS change in effective potential (target) : 0.4753546471E-04 ( 0.1000000000E-05)
Absolute change in total energy (target) : 0.1316556372E-01 ( 0.1000000000E-03)
Charge distance (target) : 0.6287249776E-04 ( 0.1000000000E-02)
Time (CPU seconds) : 2.40
+-------------------------+
| Iteration number : 7 |
+-------------------------+
Using advanced method for search of linearization energies
REDuction and DMIX in Broyd: 1.0999 0.2000
Energies :
Fermi : 0.210226910522
sum of eigenvalues : -315.794444120
electronic kinetic : 580.619472449
core electron kinetic : 569.406207139
Coulomb : -1118.84220653
Coulomb potential : -843.305918915
nuclear-nuclear : -87.7475302353
electron-nuclear : -1218.88343368
Hartree : 187.788757384
Madelung : -697.189247077
xc potential : -53.1079976543
exchange : -39.4433508173
correlation : -1.25825006363
total energy : -578.924334966
Density of states at Fermi energy : 0.6319537310E-11
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4595960491E-02
valence : 8.000000000
interstitial : 3.848392762
muffin-tins
species : 1 (Si)
atom 1 : 12.07580362
atom 2 : 12.07580362
total in muffin-tins : 24.15160724
total charge : 28.00000000
RMS change in effective potential (target) : 0.2092693907E-05 ( 0.1000000000E-05)
Absolute change in total energy (target) : 0.3730340075E-03 ( 0.1000000000E-03)
Charge distance (target) : 0.7759702657E-05 ( 0.1000000000E-02)
Time (CPU seconds) : 2.71
+-------------------------+
| Iteration number : 8 |
+-------------------------+
Using advanced method for search of linearization energies
REDuction and DMIX in Broyd: 1.1000 0.2000
Energies :
Fermi : 0.210227571119
sum of eigenvalues : -315.794388807
electronic kinetic : 580.619522709
core electron kinetic : 569.406231107
Coulomb : -1118.84217543
Coulomb potential : -843.305917547
nuclear-nuclear : -87.7475302353
electron-nuclear : -1218.88337283
Hartree : 187.788727643
Madelung : -697.189216652
xc potential : -53.1079939697
exchange : -39.4433480160
correlation : -1.25825008937
total energy : -578.924250821
Density of states at Fermi energy : 0.6319509142E-11
(states/Hartree/unit cell)
Charges :
core : 20.00000000
core leakage : 0.4595968268E-02
valence : 8.000000000
interstitial : 3.848396322
muffin-tins
species : 1 (Si)
atom 1 : 12.07580184
atom 2 : 12.07580184
total in muffin-tins : 24.15160368
total charge : 28.00000000
RMS change in effective potential (target) : 0.1563807964E-06 ( 0.1000000000E-05)
Absolute change in total energy (target) : 0.8414481385E-04 ( 0.1000000000E-03)
Charge distance (target) : 0.2981820782E-06 ( 0.1000000000E-02)
Convergence targets achieved
Time (CPU seconds) : 3.02
+-------------------------+
| Iteration number : 9 |
+-------------------------+
Using advanced method for search of linearization energies
REDuction and DMIX in Broyd: 1.1000 0.2000
Energies :
Fermi : 0.210227577630
sum of eigenvalues : -315.794385173
electronic kinetic : 580.619525093
core electron kinetic : 569.406231638
Coulomb : -1118.84217258