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Add bibliography and prettify regtest inputs

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Juerg Hutter 2026-07-13 16:36:15 +02:00
commit 47da4156a1
9 changed files with 66 additions and 58 deletions
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9
src/common/bibliography.F
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@ -97,7 +97,7 @@ MODULE bibliography
FuHo1983, MethfesselPaxton1989, Marzari1999, dosSantos2023, Mermin1965, &
KuhneHeskeProdan2020, Schreder2021, Schreder2024_1, Schreder2024_2, &
Shiga2022, Lindh1995, Chai2024a, Rullan2026, Sundararaman2017, Andreussi2019, &
Chai2025a
Chai2025a, Neugebauer2023
CONTAINS
@ -789,6 +789,13 @@ CONTAINS
source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
year=2019, doi="10.1021/acs.jctc.8b01176")
CALL add_reference(key=Neugebauer2023, &
authors=s2a("H. Neugebauer", "B. Baedorf", "S. Ehlert", "A. Hansen", "S. Grimme"), &
title="High-throughput screening of spin states for transition metal complexes "// &
"with spin-polarized extended tight-binding methods", &
source="J. Comput. Chem.", volume="44", pages="2120-2129", &
year=2023, doi="10.1002/jcc.27185")
CALL add_reference(key=Katbashev2025, &
authors=s2a("A. Katbashev", "M. Stahn", "T. Rose", "V. Alizadeh", &
"M. Friede", "C. Plett", "P. Steinbach", "S. Ehlert"), &

3
src/xtb_spinpol.F
View file

@ -14,6 +14,7 @@ MODULE xtb_spinpol
get_atomic_kind,&
get_atomic_kind_set
USE atprop_types, ONLY: atprop_type
USE bibliography, ONLY: Neugebauer2023
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
@ -126,6 +127,8 @@ CONTAINS
IF (nspins == 2) THEN
CALL cite_reference(Neugebauer2023)
CALL get_qs_env(qs_env, &
qs_kind_set=qs_kind_set, &
particle_set=particle_set, &

2
tests/TEST_DIRS
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@ -70,7 +70,7 @@ QS/regtest-ot
QS/regtest-openpmd openpmd
QS/regtest-ec-force libint !ifx
QS/regtest-embed libint !ifx
xTB/spinpol
xTB/regtest-spinpol
xTB/regtest-5
xTB/regtest-gfn1-d spglib
QS/regtest-gpw-2-3

50
tests/xTB/regtest-spinpol/Ferrocene.inp
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@ -11,12 +11,13 @@
&QS
METHOD xTB
&XTB
CHECK_ATOMIC_CHARGES F
GFN_TYPE 1
SPIN_POLARISATION T
CHECK_ATOMIC_CHARGES F
&END XTB
&END QS
&SCF
ADDED_MOS -1 -1
EPS_SCF 1.e-7
MAX_SCF 500
SCF_GUESS MOPAC
@ -24,11 +25,10 @@
ALPHA 0.04
#METHOD DIRECT_P_MIXING
&END MIXING
ADDED_MOS -1 -1
&SMEAR ON
ELECTRONIC_TEMPERATURE 300
METHOD Fermi_Dirac
FIXED_MAGNETIC_MOMENT -1
METHOD Fermi_Dirac
&END SMEAR
&END SCF
&END DFT
@ -38,29 +38,27 @@
PERIODIC NONE
&END CELL
&COORD
Fe 0.00049406476719 0.00053168004165 0.00020491843636
C -0.37271343833523 1.14624540866561 1.67922290481448
C -1.20491760216065 0.00011606553248 1.67867752557376
C -0.37195847519282 -1.14545516103349 1.67923381734091
C 0.97468028030604 -0.70729459020657 1.67902691822851
C 0.97422867195674 0.7089288330528 1.67897677410672
H -0.70638981845675 2.17223173166618 1.76533130266172
H -2.28379902754658 -0.00021140895756 1.76462815066646
H -0.70497268601096 -2.17165352881699 1.7653501482553
H 1.84766822202289 -1.34114936541527 1.76542334732916
H 1.84679969810106 1.34335706981963 1.76538111079929
C -0.97323936548635 0.70899355225443 -1.6786095674155
C 0.37367886169607 1.14629178120918 -1.67881030467712
C -0.97369370100792 -0.70722987462659 -1.67857444641498
H -1.84582276828766 1.34340645872887 -1.76499406584606
C 1.20590557946464 0.00018966220257 -1.67826815962836
H 0.7073473789547 2.17227911799041 -1.76490781463678
C 0.37296900620916 -1.14540880634454 -1.67882727297382
H -1.84666917780632 -1.34110011176957 -1.76499032806053
H 2.28478694620084 -0.00017101174833 -1.76421928202354
H 0.70599105061188 -2.17160610224494 -1.764954876536
Fe 0.00049406476719 0.00053168004165 0.00020491843636
C -0.37271343833523 1.14624540866561 1.67922290481448
C -1.20491760216065 0.00011606553248 1.67867752557376
C -0.37195847519282 -1.14545516103349 1.67923381734091
C 0.97468028030604 -0.70729459020657 1.67902691822851
C 0.97422867195674 0.7089288330528 1.67897677410672
H -0.70638981845675 2.17223173166618 1.76533130266172
H -2.28379902754658 -0.00021140895756 1.76462815066646
H -0.70497268601096 -2.17165352881699 1.7653501482553
H 1.84766822202289 -1.34114936541527 1.76542334732916
H 1.84679969810106 1.34335706981963 1.76538111079929
C -0.97323936548635 0.70899355225443 -1.6786095674155
C 0.37367886169607 1.14629178120918 -1.67881030467712
C -0.97369370100792 -0.70722987462659 -1.67857444641498
H -1.84582276828766 1.34340645872887 -1.76499406584606
C 1.20590557946464 0.00018966220257 -1.67826815962836
H 0.7073473789547 2.17227911799041 -1.76490781463678
C 0.37296900620916 -1.14540880634454 -1.67882727297382
H -1.84666917780632 -1.34110011176957 -1.76499032806053
H 2.28478694620084 -0.00017101174833 -1.76421928202354
H 0.70599105061188 -2.17160610224494 -1.764954876536
&END COORD
&END SUBSYS
&END FORCE_EVAL

16
tests/xTB/regtest-spinpol/ch2o.inp
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@ -6,21 +6,15 @@
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
LSD
CHARGE 0
LSD
MULTIPLICITY 3
&QS
METHOD xTB
&XTB
SPIN_POLARISATION T
CHECK_ATOMIC_CHARGES F
SPIN_POLARISATION T
&END XTB
&END QS
&SCF
@ -29,6 +23,12 @@
SCF_GUESS MOPAC
&END SCF
&END DFT
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0

14
tests/xTB/regtest-spinpol/ch2o_force.inp
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@ -5,28 +5,24 @@
&END GLOBAL
&DEBUG
CHECK_ATOM_FORCE 1 XY
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
CHECK_ATOM_FORCE 1 XY
DX 0.0001
EPS_NO_ERROR_CHECK 0.000001
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
&PRINT
&FORCES
&END FORCES
&END
&DFT
LSD
CHARGE 0
LSD
MULTIPLICITY 3
&QS
METHOD xTB
&XTB
SPIN_POLARISATION T
CHECK_ATOMIC_CHARGES F
SPIN_POLARISATION T
&END XTB
&END QS
&SCF
@ -35,6 +31,10 @@
SCF_GUESS MOPAC
&END SCF
&END DFT
&PRINT
&FORCES
&END FORCES
&END PRINT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0

8
tests/xTB/regtest-spinpol/ch2o_kp_force.inp
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@ -5,9 +5,9 @@
&END GLOBAL
&DEBUG
CHECK_ATOM_FORCE 1 X
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
CHECK_ATOM_FORCE 1 X
DX 0.0001
EPS_NO_ERROR_CHECK 0.000001
STOP_ON_MISMATCH T
@ -15,8 +15,8 @@
&FORCE_EVAL
&DFT
LSD
CHARGE 0
LSD
MULTIPLICITY 3
&KPOINTS
FULL_GRID ON
@ -27,8 +27,8 @@
&QS
METHOD xTB
&XTB
SPIN_POLARISATION T
CHECK_ATOMIC_CHARGES F
SPIN_POLARISATION T
&END XTB
&END QS
&SCF
@ -36,7 +36,7 @@
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.1
ALPHA 0.1
&END MIXING
&END SCF
&END DFT

6
tests/xTB/regtest-spinpol/ch2o_kp_stress.inp
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@ -15,8 +15,8 @@
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
LSD
CHARGE 0
LSD
MULTIPLICITY 3
&KPOINTS
FULL_GRID ON
@ -27,8 +27,8 @@
&QS
METHOD xTB
&XTB
SPIN_POLARISATION T
CHECK_ATOMIC_CHARGES F
SPIN_POLARISATION T
&END XTB
&END QS
&SCF
@ -36,7 +36,7 @@
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.15
ALPHA 0.15
&END MIXING
&END SCF
&END DFT

16
tests/xTB/regtest-spinpol/ch2o_stress.inp
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@ -14,21 +14,15 @@
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
LSD
CHARGE 0
LSD
MULTIPLICITY 3
&QS
METHOD xTB
&XTB
SPIN_POLARISATION T
CHECK_ATOMIC_CHARGES F
SPIN_POLARISATION T
&END XTB
&END QS
&SCF
@ -37,6 +31,12 @@
SCF_GUESS MOPAC
&END SCF
&END DFT
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0