Commit b0119f62 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added various tests

parent 4d3635a6
This diff is collapsed.
......@@ -569,8 +569,11 @@ class ExcitingParserContext(object):
# print("start.self.atom_labels=",self.atom_labels)
fromB = unit_conversion.convert_unit_function("bohr", "m")
formt = section['x_exciting_atom_position_format']
# if self.atom_pos is not None: self.atom_pos = []
# if self.atom_labels is not None: self.atom_labels = []
if self.samplingMethod is not "geometry_optimization":
pass
else:
if self.atom_pos is not None: self.atom_pos = []
if self.atom_labels is not None: self.atom_labels = []
self.cell_format = formt
pos = [section['x_exciting_geometry_atom_positions_' + i] for i in ['x', 'y', 'z']]
# print("pos=",pos)
......
......@@ -48,4 +48,34 @@ object ExcitingParserSpec extends Specification {
ParserRun.parse(ExcitingParser, "parsers/exciting/test/examples/GW/INFO.OUT", "json") must_== ParseResult.ParseSuccess
}
"ExcitingParserTestGeom" >> {
"test with json-events" >> {
ParserRun.parse(ExcitingParser, "parsers/exciting/test/examples/diamond-relax-carbon/relax-1/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
}
}
"test with json" >> {
ParserRun.parse(ExcitingParser, "parsers/exciting/test/examples/diamond-relax-carbon/relax-1/INFO.OUT", "json") must_== ParseResult.ParseSuccess
}
"ExcitingParserTestVolume" >> {
"test with json-events" >> {
ParserRun.parse(ExcitingParser, "parsers/exciting/test/examples/volume_opt-carbon/vol-opt-1/rundir-01/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
}
}
"test with json" >> {
ParserRun.parse(ExcitingParser, "parsers/exciting/test/examples/volume_opt-carbon/vol-opt-1/rundir-01/INFO.OUT", "json") must_== ParseResult.ParseSuccess
}
"ExcitingParserTestClathrate" >> {
"test with json-events" >> {
ParserRun.parse(ExcitingParser, "parsers/exciting/test/examples/clathrate/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
}
}
"test with json" >> {
ParserRun.parse(ExcitingParser, "parsers/exciting/test/examples/clathrate/INFO.OUT", "json") must_== ParseResult.ParseSuccess
}
}
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 1.0105531105896064 0.0000000000000000 0.0000000000000000 </basevect>
<basevect> -0.5052765552948032 0.8751646618196081 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 1.5158296658844095 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate ngridk="6 6 4" xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 1.0105531105896064 0.0000000000000000 0.0000000000000000 </basevect>
<basevect> -0.5052765552948032 0.8751646618196081 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 1.5158296658844095 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate ngridk="6 6 4" xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
This diff is collapsed.
=== Birch-Murnaghan eos =========================
Fit accuracy:
Log(Final residue in [Ha]): -6.04
Final parameters:
E_min = -29.36096 [Ha]
V_min = 106.5871 [Bohr^3]
B_0 = 121.949 [GPa]
B' = 3.553
=================================================
Volume E_dft-E_eos Pressure [GPa]
94.2633 +0.00000009 +18.615
98.7043 -0.00000040 +10.735
103.2857 +0.00000065 +4.057
108.0004 -0.00000046 -1.569
112.8597 +0.00000012 -6.298
Space-group number = 194
Structure type = Hexagonal I
Maximum physical strain = 0.03
Number of distorted structures = 5
94.2632606664 -29.35740726
98.7042714081 -29.3596036
103.285720726 -29.36073709
108.000404565 -29.3609224
112.859709927 -29.36025869
VOL, Deformation Matrix =
[ 1+eps 0 0 ]
[ 0 1+eps 0 ]
[ 0 0 1+eps ]
vol_01, Physical strain = -0.03
V1 --=> 0.9700000000000000 0.0000000000000000 0.0000000000000000
V2 --=> -0.4850000000000000 0.8400446380000000 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.4550000000000001
vol_02, Physical strain = -0.015
V1 --=> 0.9850000000000000 0.0000000000000000 0.0000000000000000
V2 --=> -0.4925000000000000 0.8530350189999999 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.4775000000000000
vol_03, Physical strain = 1e-05
V1 --=> 1.0000100000000001 0.0000000000000000 0.0000000000000000
V2 --=> -0.5000050000000000 0.8660340602540000 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.5000150000000001
vol_04, Physical strain = 0.015
V1 --=> 1.0149999999999999 0.0000000000000000 0.0000000000000000
V2 --=> -0.5075000000000000 0.8790157809999999 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.5225000000000000
vol_05, Physical strain = 0.03
V1 --=> 1.0300000000000000 0.0000000000000000 0.0000000000000000
V2 --=> -0.5150000000000000 0.8920061619999999 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.5449999999999999
Distorted parameters: END
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 1.00000000 0.00000000 0.00000000 </basevect>
<basevect> -0.50000000 0.86602540 0.00000000 </basevect>
<basevect> 0.00000000 0.00000000 1.50000000 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate
ngridk="6 6 4"
xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 0.9700000000000000 0.0000000000000000 0.0000000000000000 </basevect>
<basevect> -0.4850000000000000 0.8400446380000000 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 1.4550000000000001 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate ngridk="6 6 4" xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 0.9850000000000000 0.0000000000000000 0.0000000000000000 </basevect>
<basevect> -0.4925000000000000 0.8530350189999999 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 1.4775000000000000 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate ngridk="6 6 4" xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 1.0000100000000001 0.0000000000000000 0.0000000000000000 </basevect>
<basevect> -0.5000050000000000 0.8660340602540000 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 1.5000150000000001 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate ngridk="6 6 4" xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 1.0149999999999999 0.0000000000000000 0.0000000000000000 </basevect>
<basevect> -0.5075000000000000 0.8790157809999999 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 1.5225000000000000 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate ngridk="6 6 4" xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal scale="4.300">
<basevect> 1.0300000000000000 0.0000000000000000 0.0000000000000000 </basevect>
<basevect> -0.5150000000000000 0.8920061619999999 0.0000000000000000 </basevect>
<basevect> 0.0000000000000000 0.0000000000000000 1.5449999999999999 </basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.95">
<atom coord="0.66666667 0.33333333 0.75000000"/>
<atom coord="0.33333333 0.66666667 0.25000000"/>
</species>
</structure>
<groundstate ngridk="6 6 4" xctype="GGA_PBE_SOL">
</groundstate>
<relax/>
</input>
Distance between is = 1 (Be), ia = 1 and
is = 1 (Be), ia = 1 : 0.000000000
is = 1 (Be), ia = 2 : 3.947787764
Distance between is = 1 (Be), ia = 2 and
is = 1 (Be), ia = 1 : 3.947787764
is = 1 (Be), ia = 2 : 0.000000000
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Be" name="beryllium" z="-4.00000" mass="16428.20279">
<muffinTin rmin="0.100000E-04" radius="1.4500" rinf="22.8059" radialmeshPoints="250"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.1500" searchE="false"/>
<custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
</basis>
</sp>
</spdb>
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