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Indent @-directives and set them upercase

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This commit is contained in:
Matthias Krack 2024-01-16 15:09:04 +01:00
parent 233cc04966
commit f76adaefd7
224 changed files with 1372 additions and 1370 deletions
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2
benchmarks/QS_DM_LS/TiO2.inp
View file

@ -57,7 +57,7 @@
ABC 70 70 110
&END CELL
&COORD
@INCLUDE 'TiO2_larger.xyz'
@INCLUDE 'TiO2_larger.xyz'
&END COORD
&KIND Ti
BASIS_SET DZVP-MOLOPT-SR-GTH

2
benchmarks/QS_DM_LS/amorph.inp
View file

@ -57,7 +57,7 @@
ABC 53.841801 53.841801 53.841801
&END CELL
&COORD
@INCLUDE 'amorph.xyz'
@INCLUDE 'amorph.xyz'
&END COORD
&KIND Ti
BASIS_SET DZVP-MOLOPT-SR-GTH

24
benchmarks/QS_diag/nm211_elpa_bench.inp
View file

@ -42,10 +42,10 @@
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
@IF ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
@ENDIF
&END BFGS
&END GEO_OPT
&PRINT
@ -129,7 +129,7 @@
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
@IF ${WANNIER} == 1
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
@ -146,9 +146,9 @@
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
@ENDIF
&PRINT
@if ${CUBE} == 1
@IF ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
@ -167,14 +167,14 @@
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
@ENDIF
@IF ${STM} == 1
&STM
BIAS [eV] -2.0 -1.0 1.0 2.0
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
@ENDIF
@IF ${PDOS} ==1
&PDOS
COMPONENTS
NLUMO 2500
@ -195,7 +195,7 @@
LIST 9 17 57
&END LDOS
&END PDOS
@endif
@ENDIF
&END PRINT
&END DFT
&PRINT
@ -239,7 +239,7 @@
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
@IF ${RESTART} == 1
&EXT_RESTART
RESTART_BAND T
RESTART_COUNTERS T
@ -247,4 +247,4 @@
RESTART_POS T
&END EXT_RESTART
@endif
@ENDIF

32
benchmarks/QS_diag/nm211_pbed3_bench.inp
View file

@ -50,10 +50,10 @@
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
@IF ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
@ENDIF
&END BFGS
&END GEO_OPT
&PRINT
@ -120,15 +120,15 @@
&END SCF
&XC
&VDW_POTENTIAL
@if ${VV10} == 1
@IF ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
&END NON_LOCAL
@endif
@if ${D3} == 1
@ENDIF
@IF ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
@ -140,7 +140,7 @@
R_CUTOFF [angstrom] 16.
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
@ENDIF
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
@ -151,7 +151,7 @@
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
@IF ${WANNIER} == 1
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
@ -168,9 +168,9 @@
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
@ENDIF
&PRINT
@if ${CUBE} == 1
@IF ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
@ -189,14 +189,14 @@
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
@ENDIF
@IF ${STM} == 1
&STM
BIAS [eV] -2.0 -1.0 1.0 2.0
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
@ENDIF
@IF ${PDOS} ==1
&PDOS
COMPONENTS
NLUMO 2500
@ -216,7 +216,7 @@
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
@ENDIF
&END PRINT
&END DFT
&PRINT
@ -260,7 +260,7 @@
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
@IF ${RESTART} == 1
&EXT_RESTART
RESTART_BAND T
RESTART_COUNTERS T
@ -268,4 +268,4 @@
RESTART_POS T
&END EXT_RESTART
@endif
@ENDIF

28
benchmarks/QS_diag/nm221_pbed3_bench.inp
View file

@ -78,15 +78,15 @@
&END SCF
&XC
&VDW_POTENTIAL
@if ${VV10} == 1
@IF ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
&END NON_LOCAL
@endif
@if ${D3} == 1
@ENDIF
@IF ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
@ -98,7 +98,7 @@
R_CUTOFF [angstrom] 16.
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
@ENDIF
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
@ -109,7 +109,7 @@
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
@IF ${WANNIER} == 1
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
@ -126,9 +126,9 @@
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
@ENDIF
&PRINT
@if ${CUBE} == 1
@IF ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
@ -147,14 +147,14 @@
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
@ENDIF
@IF ${STM} == 1
&STM
BIAS [eV] -2.0 -1.0 1.0 2.0
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
@ENDIF
@IF ${PDOS} ==1
&PDOS
COMPONENTS
NLUMO 2500
@ -174,7 +174,7 @@
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
@ENDIF
&END PRINT
&END DFT
&PRINT
@ -218,7 +218,7 @@
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
@IF ${RESTART} == 1
&EXT_RESTART
RESTART_BAND T
RESTART_COUNTERS T
@ -226,4 +226,4 @@
RESTART_POS T
&END EXT_RESTART
@endif
@ENDIF

28
benchmarks/QS_diag/nm321_pbed3_bench.inp
View file

@ -79,15 +79,15 @@
&END SCF
&XC
&VDW_POTENTIAL
@if ${VV10} == 1
@IF ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
&END NON_LOCAL
@endif
@if ${D3} == 1
@ENDIF
@IF ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
@ -99,7 +99,7 @@
R_CUTOFF [angstrom] 16.
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
@ENDIF
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
@ -110,7 +110,7 @@
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
@IF ${WANNIER} == 1
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
@ -127,9 +127,9 @@
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
@ENDIF
&PRINT
@if ${CUBE} == 1
@IF ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
@ -148,14 +148,14 @@
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
@ENDIF
@IF ${STM} == 1
&STM
BIAS [eV] -2.0 -1.0 1.0 2.0
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
@ENDIF
@IF ${PDOS} ==1
&PDOS
COMPONENTS
NLUMO 2500
@ -175,7 +175,7 @@
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
@ENDIF
&END PRINT
&END DFT
&PRINT
@ -219,7 +219,7 @@
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
@IF ${RESTART} == 1
&EXT_RESTART
RESTART_BAND T
RESTART_COUNTERS T
@ -227,4 +227,4 @@
RESTART_POS T
&END EXT_RESTART
@endif
@ENDIF

32
benchmarks/QS_diag/nm_pbed3_bench.inp
View file

@ -50,10 +50,10 @@
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
@IF ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
@ENDIF
&END BFGS
&END GEO_OPT
&PRINT
@ -120,15 +120,15 @@
&END SCF
&XC
&VDW_POTENTIAL
@if ${VV10} == 1
@IF ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
&END NON_LOCAL
@endif
@if ${D3} == 1
@ENDIF
@IF ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
@ -140,7 +140,7 @@
R_CUTOFF [angstrom] 16.
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
@ENDIF
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
@ -151,7 +151,7 @@
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
@IF ${WANNIER} == 1
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
@ -168,9 +168,9 @@
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
@ENDIF
&PRINT
@if ${CUBE} == 1
@IF ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
@ -189,14 +189,14 @@
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
@ENDIF
@IF ${STM} == 1
&STM
BIAS [eV] -2.0 -1.0 1.0 2.0
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
@ENDIF
@IF ${PDOS} ==1
&PDOS
COMPONENTS
NLUMO 2500
@ -216,7 +216,7 @@
LIST 275 282 283 284
&END LDOS
&END PDOS
@endif
@ENDIF
&END PRINT
&END DFT
&PRINT
@ -260,7 +260,7 @@
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
@IF ${RESTART} == 1
&EXT_RESTART
RESTART_BAND T
RESTART_COUNTERS T
@ -268,4 +268,4 @@
RESTART_POS T
&END EXT_RESTART
@endif
@ENDIF

32
benchmarks/QS_diag/nm_pbed3_gop.inp
View file

@ -46,10 +46,10 @@
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
@IF ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
@ENDIF
&END BFGS
&END GEO_OPT
&PRINT
@ -116,15 +116,15 @@
&END SCF
&XC
&VDW_POTENTIAL
@if ${VV10} == 1
@IF ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
&END NON_LOCAL
@endif
@if ${D3} == 1
@ENDIF
@IF ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
@ -136,7 +136,7 @@
R_CUTOFF [angstrom] 16.
TYPE DFTD3
&END PAIR_POTENTIAL
@endif
@ENDIF
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
@ -147,7 +147,7 @@
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@if ${WANNIER} == 1
@IF ${WANNIER} == 1
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
@ -164,12 +164,12 @@
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@endif
@ENDIF
&PRINT
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
@if ${CUBE} == 1
@IF ${CUBE} == 1
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&EACH
@ -185,14 +185,14 @@
QS_SCF 0
&END EACH
&END ELF_CUBE
@endif
@if ${STM} == 1
@ENDIF
@IF ${STM} == 1
&STM
BIAS [eV] -2.0 -1.0 1.0 2.0
TH_TORB S
&END STM
@endif
@if ${PDOS} ==1
@ENDIF
@IF ${PDOS} ==1
&PDOS
COMPONENTS
NLUMO 2500
@ -213,7 +213,7 @@
LIST 9
&END LDOS
&END PDOS
@endif
@ENDIF
&END PRINT
&END DFT
&PRINT
@ -257,7 +257,7 @@
&END SUBSYS
&END FORCE_EVAL
@if ${RESTART} == 1
@IF ${RESTART} == 1
&EXT_RESTART
RESTART_BAND T
RESTART_COUNTERS T
@ -265,4 +265,4 @@
RESTART_POS T
&END EXT_RESTART
@endif
@ENDIF

2
benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp
View file

@ -144,7 +144,7 @@
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'tio2_in_acn.xyz'
@INCLUDE 'tio2_in_acn.xyz'
&END COORD
&KIND HC
BASIS_SET DZVP-MOLOPT-GTH

8
benchmarks/QS_rubri/rubredoxin_b3lyp.inp
View file

@ -38,11 +38,11 @@
&END PRINT
&END SCF
&XC
@IF 0
@IF 0
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
@ENDIF
@IF 1
@ENDIF
@IF 1
&XC_FUNCTIONAL
&BECKE88
SCALE_X 0.72
@ -75,7 +75,7 @@
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
@ENDIF
@ENDIF
&END XC
&END DFT
&SUBSYS

8
benchmarks/QS_rubri/rubredoxin_gga.inp
View file

@ -39,11 +39,11 @@
&END PRINT
&END SCF
&XC
@IF 1
@IF 1
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
@ENDIF
@IF 0
@ENDIF
@IF 0
&XC_FUNCTIONAL
&BECKE88
SCALE_X 0.72
@ -76,7 +76,7 @@
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&END HF
@ENDIF
@ENDIF
&END XC
&END DFT
&SUBSYS

2
benchmarks/QS_stmv/stmv_xtb.inp
View file

@ -74,7 +74,7 @@
! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well.
!
&COORD
@INCLUDE 'coord_mol'
@INCLUDE 'coord_mol'
&END COORD
! &TOPOLOGY
! CONN_FILE ./stmv.psf

2
data/forcefield_section/UO2/UO2-cell_opt.inp
View file

@ -90,7 +90,7 @@
METHOD Fist
STRESS_TENSOR analytical
&MM
@INCLUDE ${ffp_file}
@INCLUDE ${ffp_file}
&POISSON
&EWALD
ALPHA [angstrom^-1] 0.35

6
tests/Fist/regtest-1-3/deca_ala_include.inp
View file

@ -5,11 +5,11 @@
&END GLOBAL
&MOTION
@INCLUDE 'deca_ala_md_section.txt'
@INCLUDE 'deca_ala_md_section.txt'
&END MOTION
&FORCE_EVAL
METHOD FIST
@INCLUDE "deca_ala_mm_section.txt"
@INCLUDE deca_ala_subsys_section.txt
@INCLUDE "deca_ala_mm_section.txt"
@INCLUDE deca_ala_subsys_section.txt
&END FORCE_EVAL

6
tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
View file

@ -15,8 +15,8 @@
TYPE NOSE
&DEFINE_REGION
LIST 1 2 3 \
@INCLUDE file1.inc
@INCLUDE file2.inc
@INCLUDE file1.inc
@INCLUDE file2.inc
LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57
LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93
&END DEFINE_REGION
@ -27,7 +27,7 @@
&END DEFINE_REGION
&NOSE
TIMECON \
@INCLUDE file0.inc
@INCLUDE file0.inc
&END NOSE
&END THERMOSTAT
&END MD

4
tests/Fist/regtest-16/test_gal19.inp
View file

@ -55,7 +55,7 @@
PERIODIC XYZ
&END CELL
&COORD
@INCLUDE "coord-gal19.inc"
@INCLUDE "coord-gal19.inc"
&END COORD
&TOPOLOGY
&GENERATE
@ -127,7 +127,7 @@
R 2.4120767 4.0
RCUT 8
&GCN
@INCLUDE "gcn.inc"
@INCLUDE "gcn.inc"
&END GCN
&END GAL19
&WILLIAMS

4
tests/Fist/regtest-16/test_gal21.inp
View file

@ -55,7 +55,7 @@
PERIODIC XYZ
&END CELL
&COORD
@INCLUDE "coord-gal21.inc"
@INCLUDE "coord-gal21.inc"
&END COORD
&TOPOLOGY
&GENERATE
@ -129,7 +129,7 @@
R 1.9000000 4.0
RCUT 10
&GCN
@INCLUDE "gcn.inc"
@INCLUDE "gcn.inc"
&END GCN
&END GAL21
&END NONBONDED

2
tests/Fist/regtest-16/test_npt_ia.inp
View file

@ -97,7 +97,7 @@
PERIODIC XYZ
&END CELL
&COORD
@INCLUDE "coord-npt_ia.inc"
@INCLUDE "coord-npt_ia.inc"
&END COORD
&TOPOLOGY
&GENERATE

2
tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
View file

@ -67,7 +67,7 @@
ABC 10.8949 10.8949 10.8949
&END CELL
&COORD
@INCLUDE ../sample_cp2k/UO2-2x2x2-coord-1.xyz
@INCLUDE ../sample_cp2k/UO2-2x2x2-coord-1.xyz
&END COORD
&PRINT
&CELL

2
tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp
View file

@ -85,7 +85,7 @@
METHOD Fist
STRESS_TENSOR ANALYTICAL
&MM
@include pmeis_forcefield.inc
@INCLUDE pmeis_forcefield.inc
&POISSON
&EWALD
ALPHA .44

2
tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp
View file

@ -93,7 +93,7 @@
&FORCE_EVAL
METHOD Fist
&MM
@include pmeis_forcefield.inc
@INCLUDE pmeis_forcefield.inc
&POISSON
&EWALD
ALPHA .44

2
tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp
View file

@ -57,7 +57,7 @@
&FORCE_EVAL
METHOD Fist
&MM
@include pmeis_forcefield.inc
@INCLUDE pmeis_forcefield.inc
&POISSON
&EWALD
ALPHA .44

24
tests/Fist/regtest-gauss/gss-gss.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 0
@IF 0
&SHELL Na
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@IF 0
@ENDIF
@IF 0
&SHELL Cl
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 0
@ENDIF
@IF 0
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 1.496739169753185
@ -87,12 +87,12 @@
MM_RADIUS 1.122554377314889
&END KIND
&SHELL_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 0
@ENDIF
@IF 0
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/gss-gsscs.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 0
@IF 0
&SHELL Na
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@IF 1
@ENDIF
@IF 1
&SHELL Cl
CORE_CHARGE 1.5
SHELL_CHARGE -0.5
SPRING 0.1
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 1.496739169753185
@ -87,12 +87,12 @@
MM_RADIUS 1.122554377314889
&END KIND
&SHELL_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.05291772083 2.14316769361 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/gss-pntcs.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 0
@IF 0
&SHELL Na
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@IF 1
@ENDIF
@IF 1
&SHELL Cl
CORE_CHARGE 1.5
SHELL_CHARGE -0.5
SPRING 0.1
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 1.496739169753185
@ -87,12 +87,12 @@
MM_RADIUS 0.000000000000000
&END KIND
&SHELL_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.05291772083 2.14316769361 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/gsscs-gsscs.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 1
@IF 1
&SHELL Na
CORE_CHARGE 0.5
SHELL_CHARGE -1.5
SPRING 0.3
&END SHELL
@ENDIF
@IF 1
@ENDIF
@IF 1
&SHELL Cl
CORE_CHARGE 1.5
SHELL_CHARGE -0.5
SPRING 0.1
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 1
@IF 1
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 1.496739169753185
@ -87,12 +87,12 @@
MM_RADIUS 1.122554377314889
&END KIND
&SHELL_COORD
@IF 1
@IF 1
NA 0.0 0.05291772083 -0.026458860415 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.05291772083 2.14316769361 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/pnt-gss.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 0
@IF 0
&SHELL Na
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@IF 0
@ENDIF
@IF 0
&SHELL Cl
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 0
@ENDIF
@IF 0
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 0.000000000000000
@ -87,12 +87,12 @@
MM_RADIUS 1.122554377314889
&END KIND
&SHELL_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 0
@ENDIF
@IF 0
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/pnt-gsscs.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 0
@IF 0
&SHELL Na
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@IF 1
@ENDIF
@IF 1
&SHELL Cl
CORE_CHARGE 1.5
SHELL_CHARGE -0.5
SPRING 0.1
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 0.000000000000000
@ -87,12 +87,12 @@
MM_RADIUS 1.122554377314889
&END KIND
&SHELL_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.05291772083 2.14316769361 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/pnt-pnt.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 0
@IF 0
&SHELL Na
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@IF 0
@ENDIF
@IF 0
&SHELL Cl
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 0
@ENDIF
@IF 0
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 0.000000000000000
@ -87,12 +87,12 @@
MM_RADIUS 0.000000000000000
&END KIND
&SHELL_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 0
@ENDIF
@IF 0
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/pnt-pntcs.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 0
@IF 0
&SHELL Na
CORE_CHARGE 0.0
SHELL_CHARGE 0.0
SPRING -1.0
&END SHELL
@ENDIF
@IF 1
@ENDIF
@IF 1
&SHELL Cl
CORE_CHARGE 1.5
SHELL_CHARGE -0.5
SPRING 0.1
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 0.000000000000000
@ -87,12 +87,12 @@
MM_RADIUS 0.000000000000000
&END KIND
&SHELL_COORD
@IF 0
@IF 0
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.05291772083 2.14316769361 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/pntcs-gsscs.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 1
@IF 1
&SHELL Na
CORE_CHARGE 0.5
SHELL_CHARGE -1.5
SPRING 0.3
&END SHELL
@ENDIF
@IF 1
@ENDIF
@IF 1
&SHELL Cl
CORE_CHARGE 1.5
SHELL_CHARGE -0.5
SPRING 0.1
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 1
@IF 1
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 0.000000000000000
@ -87,12 +87,12 @@
MM_RADIUS 1.122554377314889
&END KIND
&SHELL_COORD
@IF 1
@IF 1
NA 0.0 0.05291772083 -0.026458860415 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.05291772083 2.14316769361 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

24
tests/Fist/regtest-gauss/pntcs-pntcs.inp
View file

@ -40,20 +40,20 @@
ATOM Cl
CHARGE 1.0
&END CHARGE
@IF 1
@IF 1
&SHELL Na
CORE_CHARGE 0.5
SHELL_CHARGE -1.5
SPRING 0.0
&END SHELL
@ENDIF
@IF 1
@ENDIF
@IF 1
&SHELL Cl
CORE_CHARGE 1.5
SHELL_CHARGE -0.5
SPRING 0.0
&END SHELL
@ENDIF
@ENDIF
&END FORCEFIELD
&POISSON
PERIODIC NONE
@ -73,12 +73,12 @@
Cl 0.0 0.0 2.1167088332
&END COORD
&CORE_COORD
@IF 1
@IF 1
NA 0.0 0.0 0.0 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.0 2.1167088332 2
@ENDIF
@ENDIF
&END CORE_COORD
&KIND Na
MM_RADIUS 0.000000000000000
@ -87,12 +87,12 @@
MM_RADIUS 0.000000000000000
&END KIND
&SHELL_COORD
@IF 1
@IF 1
NA 0.0 0.05291772083 -0.026458860415 1
@ENDIF
@IF 1
@ENDIF
@IF 1
CL 0.0 0.05291772083 2.14316769361 2
@ENDIF
@ENDIF
&END SHELL_COORD
&END SUBSYS
&END FORCE_EVAL

2
tests/Fist/regtest-water/H2O-SPC-6x6x6.inp
View file

@ -125,7 +125,7 @@
METHOD Fist
STRESS_TENSOR analytical
&MM
@FFTYPE H2O/${model}
@FFTYPE H2O/${model}
&POISSON
&EWALD
ALPHA 0.35

2
tests/Fist/regtest-water/H2O-SPCE-6x6x6.inp
View file

@ -125,7 +125,7 @@
METHOD Fist
STRESS_TENSOR analytical
&MM
@FFTYPE H2O/${model}
@FFTYPE H2O/${model}
&POISSON
&EWALD
ALPHA 0.35

2
tests/Fist/regtest-water/H2O-TIP3P-6x6x6.inp
View file

@ -125,7 +125,7 @@
METHOD Fist
STRESS_TENSOR analytical
&MM
@FFTYPE H2O/${model}
@FFTYPE H2O/${model}
&POISSON
&EWALD
ALPHA 0.35

2
tests/Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp
View file

@ -116,7 +116,7 @@
METHOD Fist
STRESS_TENSOR analytical
&MM
@FFTYPE H2O/${model}
@FFTYPE H2O/${model}
&POISSON
&EWALD
ALPHA 0.35

12
tests/LIBTEST/test_pw.inp
View file

@ -9,9 +9,9 @@
&END GLOBAL
&TEST
@SET SIZE1 20
@SET SIZE2 20
@SET SIZE3 20
@SET SIZE1 20
@SET SIZE2 20
@SET SIZE3 20
&PW_TRANSFER
GRID ${SIZE1} ${SIZE2} ${SIZE3}
N_LOOP 10
@ -90,9 +90,9 @@
PW_GRID_BLOCKED FALSE
PW_GRID_LAYOUT -1 2
&END PW_TRANSFER
@SET SIZE1 10
@SET SIZE2 15
@SET SIZE3 20
@SET SIZE1 10
@SET SIZE2 15
@SET SIZE3 20
&PW_TRANSFER
GRID ${SIZE1} ${SIZE2} ${SIZE3}
N_LOOP 10

6
tests/LIBTEST/test_pw_02.inp
View file

@ -9,9 +9,9 @@
&END GLOBAL
&TEST
@SET SIZE1 25
@SET SIZE2 25
@SET SIZE3 25
@SET SIZE1 25
@SET SIZE2 25
@SET SIZE3 25
&PW_TRANSFER
GRID ${SIZE1} ${SIZE2} ${SIZE3}
N_LOOP 10

6
tests/LIBTEST/test_pw_03.inp
View file

@ -10,9 +10,9 @@
&END GLOBAL
&TEST
@SET SIZE1 16
@SET SIZE2 16
@SET SIZE3 16
@SET SIZE1 16
@SET SIZE2 16
@SET SIZE3 16
&PW_TRANSFER
DEBUG
GRID ${SIZE1} ${SIZE2} ${SIZE3}

6
tests/LIBTEST/test_pw_04.inp
View file

@ -12,9 +12,9 @@
&TEST
! has been a bug on 8 CPUs
@SET SIZE1 6
@SET SIZE2 6
@SET SIZE3 6
@SET SIZE1 6
@SET SIZE2 6
@SET SIZE3 6
&PW_TRANSFER
GRID ${SIZE1} ${SIZE2} ${SIZE3}
N_LOOP 2

6
tests/LIBTEST/test_pw_05.inp
View file

@ -10,9 +10,9 @@
&END GLOBAL
&TEST
@SET SIZE1 6
@SET SIZE2 6
@SET SIZE3 257
@SET SIZE1 6
@SET SIZE2 6
@SET SIZE3 257
&PW_TRANSFER
GRID ${SIZE1} ${SIZE2} ${SIZE3}
N_LOOP 2

12
tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp
View file

@ -31,10 +31,10 @@
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include subsys.inc
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE subsys.inc
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL

12
tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp
View file

@ -31,10 +31,10 @@
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@include subsys.inc
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@INCLUDE subsys.inc
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL

34
tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp
View file

@ -49,40 +49,40 @@
LAMBDA 1.0
COUPLING 1
PARALLEL_BUILD TRUE
@IF ( ${USE_DLB} == TRUE )
@IF ( ${USE_DLB} == TRUE )
! Defaults to FALSE
DLB TRUE
LOAD_SCALE 2
MORE_WORK 0
VERY_OVERLOADED 15
@ENDIF
@ENDIF
&END MIXED_CDFT
&PRINT
&PROGRAM_RUN_INFO
&END PROGRAM_RUN_INFO
&END PRINT
&END MIXED
@include subsys.inc
@INCLUDE subsys.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL

34
tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
View file

@ -48,40 +48,40 @@
&MIXED_CDFT
LAMBDA 1.0
COUPLING 1
@IF ( ${USE_DLB} == TRUE )
@IF ( ${USE_DLB} == TRUE )
! Defaults to FALSE
DLB TRUE
LOAD_SCALE 2
MORE_WORK 0
VERY_OVERLOADED 15
@ENDIF
@ENDIF
&END MIXED_CDFT
&PRINT
&PROGRAM_RUN_INFO
&END PROGRAM_RUN_INFO
&END PRINT
&END MIXED
@include subsys.inc
@INCLUDE subsys.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL

34
tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp
View file

@ -61,40 +61,40 @@
LAMBDA 1.0
COUPLING 1
PARALLEL_BUILD TRUE
@IF ( ${USE_DLB} == TRUE )
@IF ( ${USE_DLB} == TRUE )
! Defaults to FALSE
DLB TRUE
LOAD_SCALE 2
MORE_WORK 0
VERY_OVERLOADED 15
@ENDIF
@ENDIF
&END MIXED_CDFT
&PRINT
&PROGRAM_RUN_INFO
&END PROGRAM_RUN_INFO
&END PRINT
&END MIXED
@include subsys.inc
@INCLUDE subsys.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL

34
tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
View file

@ -60,40 +60,40 @@
&MIXED_CDFT
LAMBDA 1.0
COUPLING 1
@IF ( ${USE_DLB} == TRUE )
@IF ( ${USE_DLB} == TRUE )
! Defaults to FALSE
DLB TRUE
LOAD_SCALE 2
MORE_WORK 0
VERY_OVERLOADED 15
@ENDIF
@ENDIF
&END MIXED_CDFT
&PRINT
&PROGRAM_RUN_INFO
&END PROGRAM_RUN_INFO
&END PRINT
&END MIXED
@include subsys.inc
@INCLUDE subsys.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QMMM
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL

8
tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp
View file

@ -31,8 +31,8 @@
&FORCE_EVAL
METHOD QMMM
@include subsys.inc
@include qmmm-common-params.inc
@include dft-common-params.inc
@include mm-common-params.inc
@INCLUDE subsys.inc
@INCLUDE qmmm-common-params.inc
@INCLUDE dft-common-params.inc
@INCLUDE mm-common-params.inc
&END FORCE_EVAL

28
tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
View file

@ -9,7 +9,7 @@
&DFT
WFN_RESTART_FILE_NAME wfn.restart
CHARGE 0
@IF ${QS_METHOD} == SE
@IF ${QS_METHOD} == SE
&QS
METHOD AM1
&SE
@ -26,8 +26,8 @@
&END RESTART
&END PRINT
&END SCF
@ENDIF
@IF ${QS_METHOD} == DFT
@ENDIF
@IF ${QS_METHOD} == DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
@ -72,7 +72,7 @@
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
@ENDIF
@ENDIF
&END DFT
&MM
&FORCEFIELD
@ -86,10 +86,10 @@
&END SPLINE
&END FORCEFIELD
&POISSON
@IF ${QS_METHOD} == DFT
@IF ${QS_METHOD} == DFT
PERIODIC XYZ
POISSON_SOLVER PERIODIC
@ENDIF
@ENDIF
&EWALD
ALPHA 0.35
EWALD_ACCURACY 1.E-6
@ -303,18 +303,18 @@
&CELL
# 19x16x18 + 4 vacuum on each side
ABC 27.0 24.0 26.0
@IF ${QS_METHOD} == DFT
@IF ${QS_METHOD} == DFT
PERIODIC XYZ
@ENDIF
@ENDIF
&END CELL
@IF ${QS_METHOD} == SE
@IF ${QS_METHOD} == SE
# SE only supports COULOMB
ECOUPL COULOMB
@ENDIF
@IF ${QS_METHOD} == DFT
@ENDIF
@IF ${QS_METHOD} == DFT
#GAUSS is from Laino 2005 using Blochl 1995, Gaussian expansion of the electrostatic potential
ECOUPL GAUSS
@ENDIF
@ENDIF
USE_GEEP_LIB 10
&MM_KIND OX
RADIUS 1.2
@ -325,9 +325,9 @@
&END QMMM
&SUBSYS
&CELL
@IF ${QS_METHOD} == DFT
@IF ${QS_METHOD} == DFT
PERIODIC XYZ
@ENDIF
@ENDIF
ABC [angstrom] 42.4780006 48.2669983 60.3699989
&END CELL
#USER: BASIS_SET - double zeta in valence + polarization (DZVP)

28
tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp
View file

@ -6,7 +6,7 @@
@SET DFT_FUNCTIONAL BLYP
&FORCE_EVAL
METHOD QMMM
@IF ${QS_METHOD} == SE
@IF ${QS_METHOD} == SE
&DFT
CHARGE -1
&QS
@ -23,8 +23,8 @@
&END PRINT
&END SCF
&END DFT
@ENDIF
@IF ${QS_METHOD} == DFT
@ENDIF
@IF ${QS_METHOD} == DFT
&DFT
BASIS_SET_FILE_NAME BASIS_SET
CHARGE -1
@ -87,7 +87,7 @@
# &END MULLIKEN
# &END PRINT
&END DFT
@ENDIF
@ENDIF
&MM
&FORCEFIELD
# for LM AMBER params
@ -96,10 +96,10 @@
PARM_FILE_NAME ../sample_pot/tyrosine.pot
&END FORCEFIELD
&POISSON
@IF ${QS_METHOD} == DFT
@IF ${QS_METHOD} == DFT
PERIODIC XYZ
POISSON_SOLVER PERIODIC
@ENDIF
@ENDIF
&EWALD
ALPHA 0.35
EWALD_ACCURACY 1.E-6
@ -171,18 +171,18 @@
&CELL
# big enough for QM region atoms plus a bit
ABC 18.0 18.0 18.0
@IF ${QS_METHOD} == DFT
@IF ${QS_METHOD} == DFT
PERIODIC XYZ
@ENDIF
@ENDIF
&END CELL
@IF ${QS_METHOD} == SE
@IF ${QS_METHOD} == SE
# SE only supports COULOMB
ECOUPL COULOMB
@ENDIF
@IF ${QS_METHOD} == DFT
@ENDIF
@IF ${QS_METHOD} == DFT
#GAUSS is from Laino 2005 using Blochl 1995, Gaussian expansion of the electrostatic potential
ECOUPL GAUSS
@ENDIF
@ENDIF
USE_GEEP_LIB 10
&MM_KIND OX
RADIUS 1.2
@ -193,9 +193,9 @@
&END QMMM
&SUBSYS
&CELL
@IF ${QS_METHOD} == DFT
@IF ${QS_METHOD} == DFT
PERIODIC XYZ
@ENDIF
@ENDIF
ABC [angstrom] 32.82913000 32.82913000 32.82913000
&END CELL
#USER: BASIS_SET - double zeta in valence + polarization (DZVP)

4
tests/QS/regtest-almo-1/almo-d.inp
View file

@ -51,11 +51,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice-cut.xyz'
@INCLUDE 'ice-cut.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-1/almo-fullx-then-scf.inp
View file

@ -44,11 +44,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-1/almo-fullx.inp
View file

@ -43,11 +43,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-1/almo-guess.inp
View file

@ -44,11 +44,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-1/almo-scf.inp
View file

@ -44,11 +44,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-1/almo-then-wannier.inp
View file

@ -58,11 +58,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-1/almo-x.inp
View file

@ -48,11 +48,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-2/FH-chain.inp
View file

@ -45,11 +45,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'FH-chain.cell'
@INCLUDE 'FH-chain.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'FH-chain.xyz'
@INCLUDE 'FH-chain.xyz'
&END COORD
&KIND H
BASIS_SET SZV-GTH

4
tests/QS/regtest-almo-2/almo-fullx.inp
View file

@ -43,11 +43,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-2/almo-no-deloc.inp
View file

@ -35,11 +35,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE 'ice.cell'
@INCLUDE 'ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE 'ice.xyz'
@INCLUDE 'ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-eda/almo-eda-x.inp
View file

@ -66,11 +66,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice-cut.xyz'
@INCLUDE '../regtest-almo-1/ice-cut.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-md/almo-md-full-scf.inp
View file

@ -57,11 +57,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice.xyz'
@INCLUDE '../regtest-almo-1/ice.xyz'
&END COORD
&KIND H
BASIS_SET SZV-GTH

4
tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp
View file

@ -57,11 +57,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice.xyz'
@INCLUDE '../regtest-almo-1/ice.xyz'
&END COORD
&KIND H
BASIS_SET SZV-GTH

4
tests/QS/regtest-almo-md/almo-md-no-aspc.inp
View file

@ -48,11 +48,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice.xyz'
@INCLUDE '../regtest-almo-1/ice.xyz'
&END COORD
&KIND H
BASIS_SET SZV-GTH

4
tests/QS/regtest-almo-md/almo-md-wannier.inp
View file

@ -67,11 +67,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice.xyz'
@INCLUDE '../regtest-almo-1/ice.xyz'
&END COORD
&KIND H
BASIS_SET SZV-GTH

4
tests/QS/regtest-almo-md/almo-md.inp
View file

@ -48,11 +48,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice.xyz'
@INCLUDE '../regtest-almo-1/ice.xyz'
&END COORD
&KIND H
BASIS_SET SZV-GTH

4
tests/QS/regtest-almo-md/xalmo-scf-md.inp
View file

@ -58,11 +58,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice.xyz'
@INCLUDE '../regtest-almo-1/ice.xyz'
&END COORD
&KIND H
BASIS_SET SZV-GTH

4
tests/QS/regtest-almo-trustr/FHchain-dogleg.inp
View file

@ -44,11 +44,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-2/FH-chain.cell'
@INCLUDE '../regtest-almo-2/FH-chain.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-2/FH-chain.xyz'
@INCLUDE '../regtest-almo-2/FH-chain.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp
View file

@ -38,11 +38,11 @@
&END DFT
&SUBSYS
&CELL
@INCLUDE '../regtest-almo-1/ice.cell'
@INCLUDE '../regtest-almo-1/ice.cell'
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
@INCLUDE '../regtest-almo-1/ice.xyz'
@INCLUDE '../regtest-almo-1/ice.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-GTH

4
tests/QS/regtest-cdft-1/water-cdft-1.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-2.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-3.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-4.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-5.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-6.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-7.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-8.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-cdft-9.inp
View file

@ -23,6 +23,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params-gapw.inc
@include subsys-gapw.inc
@INCLUDE dft-common-params-gapw.inc
@INCLUDE subsys-gapw.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-1/water-noconstraint.inp
View file

@ -21,6 +21,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-2/H-noconstraint.inp
View file

@ -32,6 +32,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-2/He+-noconstraint.inp
View file

@ -32,6 +32,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-1.inp
View file

@ -33,8 +33,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-2/HeH-cdft-10.inp
View file

@ -25,6 +25,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params-twoconstraints.inc
@include subsys.inc
@INCLUDE dft-common-params-twoconstraints.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-2.inp
View file

@ -33,8 +33,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-3.inp
View file

@ -33,8 +33,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-4.inp
View file

@ -33,8 +33,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-5.inp
View file

@ -32,8 +32,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-6.inp
View file

@ -32,8 +32,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-7.inp
View file

@ -32,8 +32,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-2/HeH-cdft-8.inp
View file

@ -27,6 +27,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params-twoconstraints.inc
@include subsys.inc
@INCLUDE dft-common-params-twoconstraints.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-2/HeH-cdft-9.inp
View file

@ -32,8 +32,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-2/HeH-noconstraint.inp
View file

@ -33,6 +33,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

10
tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp
View file

@ -34,9 +34,9 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET BECKE_INC ${BECKE_INC_FILE_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET BECKE_INC ${BECKE_INC_FILE_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

10
tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp
View file

@ -34,9 +34,9 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET BECKE_INC ${BECKE_INC_FILE_2}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET BECKE_INC ${BECKE_INC_FILE_2}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

38
tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp
View file

@ -51,47 +51,47 @@
&MIXED_CDFT
LAMBDA 1.0
COUPLING 1
@IF ( ${USE_DLB} == TRUE )
@IF ( ${USE_DLB} == TRUE )
! Defaults to FALSE
DLB TRUE
LOAD_SCALE 2
MORE_WORK 0
VERY_OVERLOADED 15
@ENDIF
@IF ( ${COMPUTE_METRIC} == TRUE )
@ENDIF
@IF ( ${COMPUTE_METRIC} == TRUE )
! Defaults to FALSE
METRIC TRUE
@ENDIF
@IF ( ${WFN_OVERLAP_METHOD} == TRUE )
@ENDIF
@IF ( ${WFN_OVERLAP_METHOD} == TRUE )
! Defaults to FALSE
WFN_OVERLAP TRUE
WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn
@ENDIF
@ENDIF
&END MIXED_CDFT
&PRINT
&PROGRAM_RUN_INFO
&END PROGRAM_RUN_INFO
&END PRINT
&END MIXED
@include subsys.inc
@INCLUDE subsys.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@SET BECKE_INC ${BECKE_INC_FILE_1}
@include dft-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@SET BECKE_INC ${BECKE_INC_FILE_1}
@INCLUDE dft-common-params.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@SET BECKE_INC ${BECKE_INC_FILE_2}
@include dft-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@SET BECKE_INC ${BECKE_INC_FILE_2}
@INCLUDE dft-common-params.inc
&END FORCE_EVAL

4
tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp
View file

@ -32,6 +32,6 @@
&FORCE_EVAL
METHOD QS
@include dft-common-params.inc
@include subsys.inc
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp
View file

@ -32,8 +32,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

8
tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp
View file

@ -32,8 +32,8 @@
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@include dft-common-params.inc
@include subsys.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@INCLUDE dft-common-params.inc
@INCLUDE subsys.inc
&END FORCE_EVAL

34
tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp
View file

@ -50,45 +50,45 @@
LAMBDA 1.0
COUPLING 1
PARALLEL_BUILD TRUE
@IF ( ${USE_DLB} == TRUE )
@IF ( ${USE_DLB} == TRUE )
! Defaults to FALSE
DLB TRUE
LOAD_SCALE 2
MORE_WORK 0
VERY_OVERLOADED 15
@ENDIF
@IF ( ${COMPUTE_METRIC} == TRUE )
@ENDIF
@IF ( ${COMPUTE_METRIC} == TRUE )
! Defaults to FALSE
METRIC TRUE
@ENDIF
@IF ( ${WFN_OVERLAP_METHOD} == TRUE )
@ENDIF
@IF ( ${WFN_OVERLAP_METHOD} == TRUE )
! Defaults to FALSE
WFN_OVERLAP TRUE
WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn
@ENDIF
@ENDIF
&END MIXED_CDFT
&PRINT
&PROGRAM_RUN_INFO
&END PROGRAM_RUN_INFO
&END PRINT
&END MIXED
@include subsys.inc
@INCLUDE subsys.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@include dft-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@INCLUDE dft-common-params.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@include dft-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@INCLUDE dft-common-params.inc
&END FORCE_EVAL

34
tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp
View file

@ -64,45 +64,45 @@
&MIXED_CDFT
LAMBDA 1.0
COUPLING 1
@IF ( ${USE_DLB} == TRUE )
@IF ( ${USE_DLB} == TRUE )
! Defaults to FALSE
DLB TRUE
LOAD_SCALE 2
MORE_WORK 0
VERY_OVERLOADED 15
@ENDIF
@IF ( ${COMPUTE_METRIC} == TRUE )
@ENDIF
@IF ( ${COMPUTE_METRIC} == TRUE )
! Defaults to FALSE
METRIC TRUE
@ENDIF
@IF ( ${WFN_OVERLAP_METHOD} == TRUE )
@ENDIF
@IF ( ${WFN_OVERLAP_METHOD} == TRUE )
! Defaults to FALSE
WFN_OVERLAP TRUE
WFN_RESTART_FILE_NAME HeH-noconstraint-1_0.wfn
@ENDIF
@ENDIF
&END MIXED_CDFT
&PRINT
&PROGRAM_RUN_INFO
&END PROGRAM_RUN_INFO
&END PRINT
&END MIXED
@include subsys.inc
@INCLUDE subsys.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@include dft-common-params.inc
@SET BECKE_STR ${BECKE_STR_1}
@SET BECKE_TARGET ${BECKE_TARGET_1}
@SET PROJECT_NAME ${NAME}-state-1
@SET WFN_FILE ${WFN_FILE_1}
@INCLUDE dft-common-params.inc
&END FORCE_EVAL
&FORCE_EVAL
METHOD QS
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@include dft-common-params.inc
@SET BECKE_STR ${BECKE_STR_2}
@SET BECKE_TARGET ${BECKE_TARGET_2}
@SET PROJECT_NAME ${NAME}-state-2
@SET WFN_FILE ${WFN_FILE_2}
@INCLUDE dft-common-params.inc
&END FORCE_EVAL

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