diff --git a/benchmarks/QS_DM_LS/TiO2.inp b/benchmarks/QS_DM_LS/TiO2.inp index da2b794a4c..459d7b1187 100644 --- a/benchmarks/QS_DM_LS/TiO2.inp +++ b/benchmarks/QS_DM_LS/TiO2.inp @@ -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 diff --git a/benchmarks/QS_DM_LS/amorph.inp b/benchmarks/QS_DM_LS/amorph.inp index 7fbe94f596..7a8e5182c3 100644 --- a/benchmarks/QS_DM_LS/amorph.inp +++ b/benchmarks/QS_DM_LS/amorph.inp @@ -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 diff --git a/benchmarks/QS_diag/nm211_elpa_bench.inp b/benchmarks/QS_diag/nm211_elpa_bench.inp index 8805490a95..46784b8e37 100644 --- a/benchmarks/QS_diag/nm211_elpa_bench.inp +++ b/benchmarks/QS_diag/nm211_elpa_bench.inp @@ -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 \ No newline at end of file +@ENDIF \ No newline at end of file diff --git a/benchmarks/QS_diag/nm211_pbed3_bench.inp b/benchmarks/QS_diag/nm211_pbed3_bench.inp index e6496e680b..1c4dfcdead 100644 --- a/benchmarks/QS_diag/nm211_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm211_pbed3_bench.inp @@ -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 \ No newline at end of file +@ENDIF \ No newline at end of file diff --git a/benchmarks/QS_diag/nm221_pbed3_bench.inp b/benchmarks/QS_diag/nm221_pbed3_bench.inp index e9d7c71356..aaed35a00a 100644 --- a/benchmarks/QS_diag/nm221_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm221_pbed3_bench.inp @@ -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 \ No newline at end of file +@ENDIF \ No newline at end of file diff --git a/benchmarks/QS_diag/nm321_pbed3_bench.inp b/benchmarks/QS_diag/nm321_pbed3_bench.inp index f33f986340..f00e071e5d 100644 --- a/benchmarks/QS_diag/nm321_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm321_pbed3_bench.inp @@ -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 \ No newline at end of file +@ENDIF \ No newline at end of file diff --git a/benchmarks/QS_diag/nm_pbed3_bench.inp b/benchmarks/QS_diag/nm_pbed3_bench.inp index e3849bbfe2..034d9f6f62 100644 --- a/benchmarks/QS_diag/nm_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm_pbed3_bench.inp @@ -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 \ No newline at end of file +@ENDIF \ No newline at end of file diff --git a/benchmarks/QS_diag/nm_pbed3_gop.inp b/benchmarks/QS_diag/nm_pbed3_gop.inp index d05165de11..afcfca45c0 100644 --- a/benchmarks/QS_diag/nm_pbed3_gop.inp +++ b/benchmarks/QS_diag/nm_pbed3_gop.inp @@ -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 \ No newline at end of file +@ENDIF \ No newline at end of file diff --git a/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp b/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp index c17626ac91..1955d88d59 100644 --- a/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp +++ b/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp @@ -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 diff --git a/benchmarks/QS_rubri/rubredoxin_b3lyp.inp b/benchmarks/QS_rubri/rubredoxin_b3lyp.inp index 65defd73d0..e76f4f0104 100644 --- a/benchmarks/QS_rubri/rubredoxin_b3lyp.inp +++ b/benchmarks/QS_rubri/rubredoxin_b3lyp.inp @@ -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 diff --git a/benchmarks/QS_rubri/rubredoxin_gga.inp b/benchmarks/QS_rubri/rubredoxin_gga.inp index 57ee5addac..5747dcaf42 100644 --- a/benchmarks/QS_rubri/rubredoxin_gga.inp +++ b/benchmarks/QS_rubri/rubredoxin_gga.inp @@ -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 diff --git a/benchmarks/QS_stmv/stmv_xtb.inp b/benchmarks/QS_stmv/stmv_xtb.inp index aae507c64d..3c6a0d79de 100644 --- a/benchmarks/QS_stmv/stmv_xtb.inp +++ b/benchmarks/QS_stmv/stmv_xtb.inp @@ -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 diff --git a/data/forcefield_section/UO2/UO2-cell_opt.inp b/data/forcefield_section/UO2/UO2-cell_opt.inp index d6c78247c8..a67455ecd0 100644 --- a/data/forcefield_section/UO2/UO2-cell_opt.inp +++ b/data/forcefield_section/UO2/UO2-cell_opt.inp @@ -90,7 +90,7 @@ METHOD Fist STRESS_TENSOR analytical &MM -@INCLUDE ${ffp_file} + @INCLUDE ${ffp_file} &POISSON &EWALD ALPHA [angstrom^-1] 0.35 diff --git a/tests/Fist/regtest-1-3/deca_ala_include.inp b/tests/Fist/regtest-1-3/deca_ala_include.inp index e48e0ee996..8c6ae03dd3 100644 --- a/tests/Fist/regtest-1-3/deca_ala_include.inp +++ b/tests/Fist/regtest-1-3/deca_ala_include.inp @@ -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 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp index a8ad959c0f..ab6301329a 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp @@ -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 diff --git a/tests/Fist/regtest-16/test_gal19.inp b/tests/Fist/regtest-16/test_gal19.inp index 3df302b4e4..ce08c583e0 100644 --- a/tests/Fist/regtest-16/test_gal19.inp +++ b/tests/Fist/regtest-16/test_gal19.inp @@ -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 diff --git a/tests/Fist/regtest-16/test_gal21.inp b/tests/Fist/regtest-16/test_gal21.inp index d7a3b83dcf..ac2215825a 100644 --- a/tests/Fist/regtest-16/test_gal21.inp +++ b/tests/Fist/regtest-16/test_gal21.inp @@ -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 diff --git a/tests/Fist/regtest-16/test_npt_ia.inp b/tests/Fist/regtest-16/test_npt_ia.inp index d784308f0c..9fe5363b4d 100644 --- a/tests/Fist/regtest-16/test_npt_ia.inp +++ b/tests/Fist/regtest-16/test_npt_ia.inp @@ -97,7 +97,7 @@ PERIODIC XYZ &END CELL &COORD -@INCLUDE "coord-npt_ia.inc" + @INCLUDE "coord-npt_ia.inc" &END COORD &TOPOLOGY &GENERATE diff --git a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp index 6a11c7c43e..c429e1003e 100644 --- a/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp +++ b/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp @@ -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 diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp index 23d8548d29..6dab4b975e 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp @@ -85,7 +85,7 @@ METHOD Fist STRESS_TENSOR ANALYTICAL &MM -@include pmeis_forcefield.inc + @INCLUDE pmeis_forcefield.inc &POISSON &EWALD ALPHA .44 diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp index 6d784ec85d..48e68a8031 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp @@ -93,7 +93,7 @@ &FORCE_EVAL METHOD Fist &MM -@include pmeis_forcefield.inc + @INCLUDE pmeis_forcefield.inc &POISSON &EWALD ALPHA .44 diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp index 5714a3085d..fe6dcd3860 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp @@ -57,7 +57,7 @@ &FORCE_EVAL METHOD Fist &MM -@include pmeis_forcefield.inc + @INCLUDE pmeis_forcefield.inc &POISSON &EWALD ALPHA .44 diff --git a/tests/Fist/regtest-gauss/gss-gss.inp b/tests/Fist/regtest-gauss/gss-gss.inp index 0c32f99e3e..55ac866003 100644 --- a/tests/Fist/regtest-gauss/gss-gss.inp +++ b/tests/Fist/regtest-gauss/gss-gss.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/gss-gsscs.inp b/tests/Fist/regtest-gauss/gss-gsscs.inp index 0b7b6f22aa..b43356e932 100644 --- a/tests/Fist/regtest-gauss/gss-gsscs.inp +++ b/tests/Fist/regtest-gauss/gss-gsscs.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/gss-pntcs.inp b/tests/Fist/regtest-gauss/gss-pntcs.inp index 68d0219388..5b5fe18742 100644 --- a/tests/Fist/regtest-gauss/gss-pntcs.inp +++ b/tests/Fist/regtest-gauss/gss-pntcs.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/gsscs-gsscs.inp b/tests/Fist/regtest-gauss/gsscs-gsscs.inp index c0fffa16d6..2b66a5fef2 100644 --- a/tests/Fist/regtest-gauss/gsscs-gsscs.inp +++ b/tests/Fist/regtest-gauss/gsscs-gsscs.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/pnt-gss.inp b/tests/Fist/regtest-gauss/pnt-gss.inp index 5dc5ae055f..fa7b41aad5 100644 --- a/tests/Fist/regtest-gauss/pnt-gss.inp +++ b/tests/Fist/regtest-gauss/pnt-gss.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/pnt-gsscs.inp b/tests/Fist/regtest-gauss/pnt-gsscs.inp index 5535a1f6c0..fc7cf64a6b 100644 --- a/tests/Fist/regtest-gauss/pnt-gsscs.inp +++ b/tests/Fist/regtest-gauss/pnt-gsscs.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/pnt-pnt.inp b/tests/Fist/regtest-gauss/pnt-pnt.inp index 87418d1660..d4e642bbf4 100644 --- a/tests/Fist/regtest-gauss/pnt-pnt.inp +++ b/tests/Fist/regtest-gauss/pnt-pnt.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/pnt-pntcs.inp b/tests/Fist/regtest-gauss/pnt-pntcs.inp index b87f6efa60..a5b28a3674 100644 --- a/tests/Fist/regtest-gauss/pnt-pntcs.inp +++ b/tests/Fist/regtest-gauss/pnt-pntcs.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/pntcs-gsscs.inp b/tests/Fist/regtest-gauss/pntcs-gsscs.inp index 01b2286d4b..317351d62f 100644 --- a/tests/Fist/regtest-gauss/pntcs-gsscs.inp +++ b/tests/Fist/regtest-gauss/pntcs-gsscs.inp @@ -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 diff --git a/tests/Fist/regtest-gauss/pntcs-pntcs.inp b/tests/Fist/regtest-gauss/pntcs-pntcs.inp index dfdfa5f322..fb73077d38 100644 --- a/tests/Fist/regtest-gauss/pntcs-pntcs.inp +++ b/tests/Fist/regtest-gauss/pntcs-pntcs.inp @@ -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 diff --git a/tests/Fist/regtest-water/H2O-SPC-6x6x6.inp b/tests/Fist/regtest-water/H2O-SPC-6x6x6.inp index c42609c429..72d8dcef4d 100644 --- a/tests/Fist/regtest-water/H2O-SPC-6x6x6.inp +++ b/tests/Fist/regtest-water/H2O-SPC-6x6x6.inp @@ -125,7 +125,7 @@ METHOD Fist STRESS_TENSOR analytical &MM -@FFTYPE H2O/${model} + @FFTYPE H2O/${model} &POISSON &EWALD ALPHA 0.35 diff --git a/tests/Fist/regtest-water/H2O-SPCE-6x6x6.inp b/tests/Fist/regtest-water/H2O-SPCE-6x6x6.inp index aa438d8be3..eb5e0c9f87 100644 --- a/tests/Fist/regtest-water/H2O-SPCE-6x6x6.inp +++ b/tests/Fist/regtest-water/H2O-SPCE-6x6x6.inp @@ -125,7 +125,7 @@ METHOD Fist STRESS_TENSOR analytical &MM -@FFTYPE H2O/${model} + @FFTYPE H2O/${model} &POISSON &EWALD ALPHA 0.35 diff --git a/tests/Fist/regtest-water/H2O-TIP3P-6x6x6.inp b/tests/Fist/regtest-water/H2O-TIP3P-6x6x6.inp index ee14ca0489..409a88fcb1 100644 --- a/tests/Fist/regtest-water/H2O-TIP3P-6x6x6.inp +++ b/tests/Fist/regtest-water/H2O-TIP3P-6x6x6.inp @@ -125,7 +125,7 @@ METHOD Fist STRESS_TENSOR analytical &MM -@FFTYPE H2O/${model} + @FFTYPE H2O/${model} &POISSON &EWALD ALPHA 0.35 diff --git a/tests/Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp b/tests/Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp index 4f2fb82b00..00d4c6aa9e 100644 --- a/tests/Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp +++ b/tests/Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp @@ -116,7 +116,7 @@ METHOD Fist STRESS_TENSOR analytical &MM -@FFTYPE H2O/${model} + @FFTYPE H2O/${model} &POISSON &EWALD ALPHA 0.35 diff --git a/tests/LIBTEST/test_pw.inp b/tests/LIBTEST/test_pw.inp index de5afbcd22..b65707b217 100644 --- a/tests/LIBTEST/test_pw.inp +++ b/tests/LIBTEST/test_pw.inp @@ -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 diff --git a/tests/LIBTEST/test_pw_02.inp b/tests/LIBTEST/test_pw_02.inp index e5b6073575..4e9fe23877 100644 --- a/tests/LIBTEST/test_pw_02.inp +++ b/tests/LIBTEST/test_pw_02.inp @@ -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 diff --git a/tests/LIBTEST/test_pw_03.inp b/tests/LIBTEST/test_pw_03.inp index b9fefc298d..f6f61a00e0 100644 --- a/tests/LIBTEST/test_pw_03.inp +++ b/tests/LIBTEST/test_pw_03.inp @@ -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} diff --git a/tests/LIBTEST/test_pw_04.inp b/tests/LIBTEST/test_pw_04.inp index ef05e0b014..a2bba89bd9 100644 --- a/tests/LIBTEST/test_pw_04.inp +++ b/tests/LIBTEST/test_pw_04.inp @@ -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 diff --git a/tests/LIBTEST/test_pw_05.inp b/tests/LIBTEST/test_pw_05.inp index a04d796c79..db2a97de96 100644 --- a/tests/LIBTEST/test_pw_05.inp +++ b/tests/LIBTEST/test_pw_05.inp @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp index 1eb068bd06..0232c66765 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-1.inp @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp index 4aca36bb92..e9ba277e98 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-cdft-state-2.inp @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp index 7a7580c44a..35d50f3ec5 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp index 6c151f2afe..754a96b2c0 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp index 0dbdc873dc..0e77e4bc90 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp index 9dc9df8cf4..d92aca5507 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp b/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp index 0d0fe22e09..0c6e10c321 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp +++ b/tests/QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp @@ -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 diff --git a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp index 55f98dcc35..e9fe2a5052 100644 --- a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp @@ -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) diff --git a/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp index e3958cfa18..c29d9604cc 100644 --- a/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp @@ -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) diff --git a/tests/QS/regtest-almo-1/almo-d.inp b/tests/QS/regtest-almo-1/almo-d.inp index c8c4ecdb25..fc2ad32836 100644 --- a/tests/QS/regtest-almo-1/almo-d.inp +++ b/tests/QS/regtest-almo-1/almo-d.inp @@ -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 diff --git a/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp b/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp index f0522043ee..0615bccd3a 100644 --- a/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp +++ b/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp @@ -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 diff --git a/tests/QS/regtest-almo-1/almo-fullx.inp b/tests/QS/regtest-almo-1/almo-fullx.inp index a9e725719f..7a27065ee9 100644 --- a/tests/QS/regtest-almo-1/almo-fullx.inp +++ b/tests/QS/regtest-almo-1/almo-fullx.inp @@ -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 diff --git a/tests/QS/regtest-almo-1/almo-guess.inp b/tests/QS/regtest-almo-1/almo-guess.inp index b3d6b5e6fd..1fee369744 100644 --- a/tests/QS/regtest-almo-1/almo-guess.inp +++ b/tests/QS/regtest-almo-1/almo-guess.inp @@ -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 diff --git a/tests/QS/regtest-almo-1/almo-scf.inp b/tests/QS/regtest-almo-1/almo-scf.inp index cd59207495..396ab28bef 100644 --- a/tests/QS/regtest-almo-1/almo-scf.inp +++ b/tests/QS/regtest-almo-1/almo-scf.inp @@ -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 diff --git a/tests/QS/regtest-almo-1/almo-then-wannier.inp b/tests/QS/regtest-almo-1/almo-then-wannier.inp index 8c538b44f7..6a4bc0b34f 100644 --- a/tests/QS/regtest-almo-1/almo-then-wannier.inp +++ b/tests/QS/regtest-almo-1/almo-then-wannier.inp @@ -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 diff --git a/tests/QS/regtest-almo-1/almo-x.inp b/tests/QS/regtest-almo-1/almo-x.inp index 49346554fe..a11253154b 100644 --- a/tests/QS/regtest-almo-1/almo-x.inp +++ b/tests/QS/regtest-almo-1/almo-x.inp @@ -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 diff --git a/tests/QS/regtest-almo-2/FH-chain.inp b/tests/QS/regtest-almo-2/FH-chain.inp index ae6c5f6d21..3b6ab92212 100644 --- a/tests/QS/regtest-almo-2/FH-chain.inp +++ b/tests/QS/regtest-almo-2/FH-chain.inp @@ -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 diff --git a/tests/QS/regtest-almo-2/almo-fullx.inp b/tests/QS/regtest-almo-2/almo-fullx.inp index 992f0219df..2748b423f3 100644 --- a/tests/QS/regtest-almo-2/almo-fullx.inp +++ b/tests/QS/regtest-almo-2/almo-fullx.inp @@ -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 diff --git a/tests/QS/regtest-almo-2/almo-no-deloc.inp b/tests/QS/regtest-almo-2/almo-no-deloc.inp index 89be33e035..c3e1e295e9 100644 --- a/tests/QS/regtest-almo-2/almo-no-deloc.inp +++ b/tests/QS/regtest-almo-2/almo-no-deloc.inp @@ -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 diff --git a/tests/QS/regtest-almo-eda/almo-eda-x.inp b/tests/QS/regtest-almo-eda/almo-eda-x.inp index 162b66aba3..124809e391 100644 --- a/tests/QS/regtest-almo-eda/almo-eda-x.inp +++ b/tests/QS/regtest-almo-eda/almo-eda-x.inp @@ -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 diff --git a/tests/QS/regtest-almo-md/almo-md-full-scf.inp b/tests/QS/regtest-almo-md/almo-md-full-scf.inp index 8dc002ed33..981f93869a 100644 --- a/tests/QS/regtest-almo-md/almo-md-full-scf.inp +++ b/tests/QS/regtest-almo-md/almo-md-full-scf.inp @@ -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 diff --git a/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp b/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp index 26e4493006..d23d77d6e9 100644 --- a/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp +++ b/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp @@ -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 diff --git a/tests/QS/regtest-almo-md/almo-md-no-aspc.inp b/tests/QS/regtest-almo-md/almo-md-no-aspc.inp index a2c982df3e..609751d5b1 100644 --- a/tests/QS/regtest-almo-md/almo-md-no-aspc.inp +++ b/tests/QS/regtest-almo-md/almo-md-no-aspc.inp @@ -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 diff --git a/tests/QS/regtest-almo-md/almo-md-wannier.inp b/tests/QS/regtest-almo-md/almo-md-wannier.inp index afc6fa4738..cc5465977f 100644 --- a/tests/QS/regtest-almo-md/almo-md-wannier.inp +++ b/tests/QS/regtest-almo-md/almo-md-wannier.inp @@ -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 diff --git a/tests/QS/regtest-almo-md/almo-md.inp b/tests/QS/regtest-almo-md/almo-md.inp index 6e2898f0bc..4aa761edc0 100644 --- a/tests/QS/regtest-almo-md/almo-md.inp +++ b/tests/QS/regtest-almo-md/almo-md.inp @@ -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 diff --git a/tests/QS/regtest-almo-md/xalmo-scf-md.inp b/tests/QS/regtest-almo-md/xalmo-scf-md.inp index 8df4cfc651..0f5fc40f26 100644 --- a/tests/QS/regtest-almo-md/xalmo-scf-md.inp +++ b/tests/QS/regtest-almo-md/xalmo-scf-md.inp @@ -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 diff --git a/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp b/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp index 039620ffe0..35b10a2d03 100644 --- a/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp +++ b/tests/QS/regtest-almo-trustr/FHchain-dogleg.inp @@ -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 diff --git a/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp b/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp index 63e13e6391..71e1c353d3 100644 --- a/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp +++ b/tests/QS/regtest-almo-trustr/ice-block-diag-trustr.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-1.inp b/tests/QS/regtest-cdft-1/water-cdft-1.inp index 71b327cc94..2e8371c752 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-1.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-1.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-2.inp b/tests/QS/regtest-cdft-1/water-cdft-2.inp index 4d25351bd8..7b416bbc8f 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-2.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-2.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-3.inp b/tests/QS/regtest-cdft-1/water-cdft-3.inp index 9f0ba53f7d..e689838ceb 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-3.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-3.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-4.inp b/tests/QS/regtest-cdft-1/water-cdft-4.inp index f82e3288d4..99defba252 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-4.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-4.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-5.inp b/tests/QS/regtest-cdft-1/water-cdft-5.inp index 127f878b82..570ec43b86 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-5.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-5.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-6.inp b/tests/QS/regtest-cdft-1/water-cdft-6.inp index 86be838624..4fcbe52455 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-6.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-6.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-7.inp b/tests/QS/regtest-cdft-1/water-cdft-7.inp index b867bd473b..ae80938f4b 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-7.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-7.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-8.inp b/tests/QS/regtest-cdft-1/water-cdft-8.inp index 4456d7f164..c53b4bb54d 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-8.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-8.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-cdft-9.inp b/tests/QS/regtest-cdft-1/water-cdft-9.inp index b01902b3c8..7af396a0d4 100644 --- a/tests/QS/regtest-cdft-1/water-cdft-9.inp +++ b/tests/QS/regtest-cdft-1/water-cdft-9.inp @@ -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 diff --git a/tests/QS/regtest-cdft-1/water-noconstraint.inp b/tests/QS/regtest-cdft-1/water-noconstraint.inp index 6b9e8a6dbd..8faff66c7d 100644 --- a/tests/QS/regtest-cdft-1/water-noconstraint.inp +++ b/tests/QS/regtest-cdft-1/water-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/H-noconstraint.inp b/tests/QS/regtest-cdft-2/H-noconstraint.inp index 4e3d8876e4..17217da19e 100644 --- a/tests/QS/regtest-cdft-2/H-noconstraint.inp +++ b/tests/QS/regtest-cdft-2/H-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/He+-noconstraint.inp b/tests/QS/regtest-cdft-2/He+-noconstraint.inp index 77fef362da..1ba43b178d 100644 --- a/tests/QS/regtest-cdft-2/He+-noconstraint.inp +++ b/tests/QS/regtest-cdft-2/He+-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-1.inp b/tests/QS/regtest-cdft-2/HeH-cdft-1.inp index 568e3be412..237a8f7def 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-1.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-1.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-10.inp b/tests/QS/regtest-cdft-2/HeH-cdft-10.inp index 0eb0ef487f..b51eba96c0 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-10.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-10.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-2.inp b/tests/QS/regtest-cdft-2/HeH-cdft-2.inp index 9d814c3259..0d7bac4e27 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-2.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-2.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-3.inp b/tests/QS/regtest-cdft-2/HeH-cdft-3.inp index 9e4dc7536e..c0eb408845 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-3.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-3.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-4.inp b/tests/QS/regtest-cdft-2/HeH-cdft-4.inp index 947846264e..a17067427c 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-4.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-4.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-5.inp b/tests/QS/regtest-cdft-2/HeH-cdft-5.inp index e6906b7047..4913e467e7 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-5.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-5.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-6.inp b/tests/QS/regtest-cdft-2/HeH-cdft-6.inp index 41cd12be21..09fd17176e 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-6.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-6.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-7.inp b/tests/QS/regtest-cdft-2/HeH-cdft-7.inp index 4927786fdb..be692960d7 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-7.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-7.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-8.inp b/tests/QS/regtest-cdft-2/HeH-cdft-8.inp index a32d339978..00df712fb3 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-8.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-8.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-cdft-9.inp b/tests/QS/regtest-cdft-2/HeH-cdft-9.inp index 230f1f7db9..f416ef4e54 100644 --- a/tests/QS/regtest-cdft-2/HeH-cdft-9.inp +++ b/tests/QS/regtest-cdft-2/HeH-cdft-9.inp @@ -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 diff --git a/tests/QS/regtest-cdft-2/HeH-noconstraint.inp b/tests/QS/regtest-cdft-2/HeH-noconstraint.inp index 48bcad20b9..b99f810445 100644 --- a/tests/QS/regtest-cdft-2/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-2/HeH-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp index c5c59010fa..e03bc5d9cd 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-1.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp index 28c6cbebf2..155c25c676 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp b/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp index 722969be40..c592b0190d 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp b/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp index efe8e558a3..9bf6b03dce 100644 --- a/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-3-1/HeH-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp b/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp index 799f48aa56..67913f0789 100644 --- a/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp +++ b/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp b/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp index 19d3e88ae5..970f13b117 100644 --- a/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp +++ b/tests/QS/regtest-cdft-3/HeH-cdft-state-2.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp index 083e5c5938..5c307d0020 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-1.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp index 81b43bc3a8..a7ec519441 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-10.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp index 30eac2c9ca..5d2a85cf47 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-11.inp @@ -51,45 +51,45 @@ COUPLING 1 LOWDIN TRUE 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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp index 8d56540f13..3fa6303dbf 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-12.inp @@ -51,45 +51,45 @@ COUPLING 1 CI TRUE 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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp index 55e0f2b06c..0721c76610 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-13.inp @@ -50,45 +50,45 @@ LAMBDA 1.0 COUPLING 1 CI 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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp index 57bc529326..b240ce113d 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-14.inp @@ -50,54 +50,54 @@ LAMBDA 1.0 COUPLING 1 NONORTHOGONAL_COUPLING 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 &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2} -@SET BECKE_TARGET ${BECKE_TARGET_2} -@SET PROJECT_NAME ${NAME}-state-2-duplicate -@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-duplicate + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp index 96f4db212e..6728c82857 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-2.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp index de88039d01..766da9fc8b 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-3.inp @@ -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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp index bf48203bab..7a158f457c 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-4.inp @@ -53,45 +53,45 @@ 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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp index d2e9d42cf9..e093559bca 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-5.inp @@ -53,45 +53,45 @@ 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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp index eeb83e41a6..7e62efec28 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-6.inp @@ -65,45 +65,45 @@ 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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp index 223eb3e6f7..54c00d666f 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-7.inp @@ -65,45 +65,45 @@ 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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp index 7ac91a2cbf..2570df8064 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-8.inp @@ -49,45 +49,45 @@ &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 diff --git a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp index c7f70b76db..5f35a710af 100644 --- a/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp +++ b/tests/QS/regtest-cdft-3/HeH-mixed-cdft-9.inp @@ -51,45 +51,45 @@ &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 diff --git a/tests/QS/regtest-cdft-3/HeH-noconstraint.inp b/tests/QS/regtest-cdft-3/HeH-noconstraint.inp index efe8e558a3..9bf6b03dce 100644 --- a/tests/QS/regtest-cdft-3/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-3/HeH-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp index 74306e2e61..df3936970d 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp @@ -37,8 +37,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp index 382072af77..65781fcdf3 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp @@ -37,8 +37,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp index c8857892d7..b21cba4c02 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp @@ -37,8 +37,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp index 2aa2bcd2d3..c4ae8964c3 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp @@ -37,8 +37,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp b/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp index efe8e558a3..9bf6b03dce 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp index f577865e2c..b5a771d2a5 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp @@ -38,8 +38,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp index d25428bad0..a6d1de09e8 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp @@ -38,8 +38,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp index 2dcae07841..db6822df8e 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp @@ -39,8 +39,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp index 8c2f4a9b13..f17b036119 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp @@ -38,8 +38,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp index 4a9884b3f4..c39cd83ab1 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp @@ -39,8 +39,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp index ed2fb434ff..41dbdc72bf 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp @@ -39,8 +39,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp b/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp index ea8b2c0f8d..05408a4707 100644 --- a/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-4-2/HeH-noconstraint.inp @@ -34,6 +34,6 @@ &FORCE_EVAL METHOD QS -@include dft-common-params.inc -@include subsys.inc + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp index ac779115dd..0b3c2f602e 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp @@ -48,8 +48,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp index 2a88104166..55d7262c40 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp @@ -48,8 +48,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp index 38750670aa..6f8c3aa210 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp @@ -48,8 +48,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp index 487fca47d0..7a2230ad82 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp @@ -37,8 +37,8 @@ &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 diff --git a/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp b/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp index af1799a103..ceef212fa3 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp @@ -68,23 +68,23 @@ &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_1} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET PROJECT_NAME ${NAME}-state-2 -@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-2 + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp b/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp index efe8e558a3..9bf6b03dce 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-noconstraint.inp @@ -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 diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp index a58798f37b..e4c7cb8a36 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-1a.inp @@ -35,8 +35,8 @@ &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 diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp index e98f709f03..8ad320d949 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-1b.inp @@ -35,8 +35,8 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1B} -@SET BECKE_TARGET ${BECKE_TARGET_1B} -@include dft-common-params.inc -@include subsys.inc + @SET BECKE_STR ${BECKE_STR_1B} + @SET BECKE_TARGET ${BECKE_TARGET_1B} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp index ea140bc45e..02a5e450b9 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-2a.inp @@ -35,8 +35,8 @@ &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 diff --git a/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp b/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp index da85a673af..3e3d41bd75 100644 --- a/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp +++ b/tests/QS/regtest-cdft-5/He2H-cdft-state-2b.inp @@ -35,8 +35,8 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2B} -@SET BECKE_TARGET ${BECKE_TARGET_2B} -@include dft-common-params.inc -@include subsys.inc + @SET BECKE_STR ${BECKE_STR_2B} + @SET BECKE_TARGET ${BECKE_TARGET_2B} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp index 675bb9112d..a6bbd29b72 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-1.inp @@ -63,41 +63,41 @@ &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-1a -@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-1a + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1b} -@SET BECKE_TARGET ${BECKE_TARGET_1b} -@SET PROJECT_NAME ${NAME}-state-1b -@SET WFN_FILE ${WFN_FILE_1b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1b} + @SET BECKE_TARGET ${BECKE_TARGET_1b} + @SET PROJECT_NAME ${NAME}-state-1b + @SET WFN_FILE ${WFN_FILE_1b} + @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-2a -@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-2a + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2b} -@SET BECKE_TARGET ${BECKE_TARGET_2b} -@SET PROJECT_NAME ${NAME}-state-2b -@SET WFN_FILE ${WFN_FILE_2b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_2b} + @SET BECKE_TARGET ${BECKE_TARGET_2b} + @SET PROJECT_NAME ${NAME}-state-2b + @SET WFN_FILE ${WFN_FILE_2b} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp index 62b6e591f2..95a841fdf4 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-2.inp @@ -64,41 +64,41 @@ &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-1a -@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-1a + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1b} -@SET BECKE_TARGET ${BECKE_TARGET_1b} -@SET PROJECT_NAME ${NAME}-state-1b -@SET WFN_FILE ${WFN_FILE_1b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1b} + @SET BECKE_TARGET ${BECKE_TARGET_1b} + @SET PROJECT_NAME ${NAME}-state-1b + @SET WFN_FILE ${WFN_FILE_1b} + @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-2a -@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-2a + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2b} -@SET BECKE_TARGET ${BECKE_TARGET_2b} -@SET PROJECT_NAME ${NAME}-state-2b -@SET WFN_FILE ${WFN_FILE_2b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_2b} + @SET BECKE_TARGET ${BECKE_TARGET_2b} + @SET PROJECT_NAME ${NAME}-state-2b + @SET WFN_FILE ${WFN_FILE_2b} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp index 52a3947fac..10ef7600cd 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-3.inp @@ -63,32 +63,32 @@ &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-1a -@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-1a + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1b} -@SET BECKE_TARGET ${BECKE_TARGET_1b} -@SET PROJECT_NAME ${NAME}-state-1b -@SET WFN_FILE ${WFN_FILE_1b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1b} + @SET BECKE_TARGET ${BECKE_TARGET_1b} + @SET PROJECT_NAME ${NAME}-state-1b + @SET WFN_FILE ${WFN_FILE_1b} + @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-2a -@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-2a + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp index 260c47d044..f525bf17f1 100644 --- a/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp +++ b/tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp @@ -80,77 +80,77 @@ &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-1a -@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-1a + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1b} -@SET BECKE_TARGET ${BECKE_TARGET_1b} -@SET PROJECT_NAME ${NAME}-state-1b -@SET WFN_FILE ${WFN_FILE_1b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1b} + @SET BECKE_TARGET ${BECKE_TARGET_1b} + @SET PROJECT_NAME ${NAME}-state-1b + @SET WFN_FILE ${WFN_FILE_1b} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1P} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET PROJECT_NAME ${NAME}-state-1aP -@SET WFN_FILE ${WFN_FILE_1} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1P} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET PROJECT_NAME ${NAME}-state-1aP + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1bP} -@SET BECKE_TARGET ${BECKE_TARGET_1b} -@SET PROJECT_NAME ${NAME}-state-1bP -@SET WFN_FILE ${WFN_FILE_1b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1bP} + @SET BECKE_TARGET ${BECKE_TARGET_1b} + @SET PROJECT_NAME ${NAME}-state-1bP + @SET WFN_FILE ${WFN_FILE_1b} + @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-2a -@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-2a + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2b} -@SET BECKE_TARGET ${BECKE_TARGET_2b} -@SET PROJECT_NAME ${NAME}-state-2b -@SET WFN_FILE ${WFN_FILE_2b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_2b} + @SET BECKE_TARGET ${BECKE_TARGET_2b} + @SET PROJECT_NAME ${NAME}-state-2b + @SET WFN_FILE ${WFN_FILE_2b} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2P} -@SET BECKE_TARGET ${BECKE_TARGET_2} -@SET PROJECT_NAME ${NAME}-state-2aP -@SET WFN_FILE ${WFN_FILE_2} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_2P} + @SET BECKE_TARGET ${BECKE_TARGET_2} + @SET PROJECT_NAME ${NAME}-state-2aP + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2bP} -@SET BECKE_TARGET ${BECKE_TARGET_2b} -@SET PROJECT_NAME ${NAME}-state-2bP -@SET WFN_FILE ${WFN_FILE_2b} -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_2bP} + @SET BECKE_TARGET ${BECKE_TARGET_2b} + @SET PROJECT_NAME ${NAME}-state-2bP + @SET WFN_FILE ${WFN_FILE_2b} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-5/He2H-noconstraint.inp b/tests/QS/regtest-cdft-5/He2H-noconstraint.inp index 00ef447d18..2c720038d6 100644 --- a/tests/QS/regtest-cdft-5/He2H-noconstraint.inp +++ b/tests/QS/regtest-cdft-5/He2H-noconstraint.inp @@ -31,6 +31,6 @@ &FORCE_EVAL METHOD QS -@include dft-common-params.inc -@include subsys.inc + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp index 58841daa49..6dfae17dfb 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp @@ -48,12 +48,12 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_STR2 ${BECKE_STR_1_2} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_STR2 ${BECKE_STR_1_2} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp index 68cbda7c83..54f051717f 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp @@ -48,12 +48,12 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2} -@SET BECKE_STR2 ${BECKE_STR_2_2} -@SET BECKE_TARGET ${BECKE_TARGET_2} -@SET BECKE_TARGET2 ${BECKE_TARGET_2_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_2} -@include subsys.inc -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_2} + @SET BECKE_STR2 ${BECKE_STR_2_2} + @SET BECKE_TARGET ${BECKE_TARGET_2} + @SET BECKE_TARGET2 ${BECKE_TARGET_2_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE subsys.inc + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp index 7c2e009333..539c5fc92b 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp @@ -48,12 +48,12 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_STR2 ${BECKE_STR_1_2} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params-alphabeta-twojacobi.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_STR2 ${BECKE_STR_1_2} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params-alphabeta-twojacobi.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp index 43e78ea5cf..5664e1e751 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp @@ -56,12 +56,12 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_STR2 ${BECKE_STR_1_2} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_STR2 ${BECKE_STR_1_2} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp index 6c36da2845..b4575b84cb 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp @@ -56,12 +56,12 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_STR2 ${BECKE_STR_1_2} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_STR2 ${BECKE_STR_1_2} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp index 140abeefb7..8ea6851b1e 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp @@ -56,12 +56,12 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_STR2 ${BECKE_STR_1_2} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_STR2 ${BECKE_STR_1_2} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp index 1a41a4f4e9..381208afe9 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp @@ -56,12 +56,12 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_STR2 ${BECKE_STR_1_2} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_STR2 ${BECKE_STR_1_2} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp index fbc8134165..a92eb705cc 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-diag-1.inp @@ -39,10 +39,10 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp b/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp index d2770b0325..92b94f6b7a 100644 --- a/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-cdft-diag-2.inp @@ -39,10 +39,10 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2} -@SET BECKE_TARGET ${BECKE_TARGET_2} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_2} -@include subsys.inc -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_2} + @SET BECKE_TARGET ${BECKE_TARGET_2} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE subsys.inc + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-energy-diag.inp b/tests/QS/regtest-cdft-diag/He2-energy-diag.inp index d915e28c81..a907443c7d 100644 --- a/tests/QS/regtest-cdft-diag/He2-energy-diag.inp +++ b/tests/QS/regtest-cdft-diag/He2-energy-diag.inp @@ -39,10 +39,10 @@ &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_1} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET PROJECT_NAME ${NAME} -@SET WFN_FILE ${WFN_FILE_1} -@include subsys.inc -@include dft-common-params.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET PROJECT_NAME ${NAME} + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE subsys.inc + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp index e0e938c5e2..6de95cf86e 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp @@ -82,27 +82,27 @@ &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_STR2 ${BECKE_STR_1_2} -@SET BECKE_TARGET ${BECKE_TARGET_1} -@SET BECKE_TARGET2 ${BECKE_TARGET_1_2} -@SET PROJECT_NAME ${NAME}-state1 -@SET WFN_FILE ${WFN_FILE_1} -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_1} + @SET BECKE_STR2 ${BECKE_STR_1_2} + @SET BECKE_TARGET ${BECKE_TARGET_1} + @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} + @SET PROJECT_NAME ${NAME}-state1 + @SET WFN_FILE ${WFN_FILE_1} + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET BECKE_STR ${BECKE_STR_2} -@SET BECKE_STR2 ${BECKE_STR_2_2} -@SET BECKE_TARGET ${BECKE_TARGET_2} -@SET BECKE_TARGET2 ${BECKE_TARGET_2_2} -@SET PROJECT_NAME ${NAME}-state2 -@SET WFN_FILE ${WFN_FILE_2} -@include dft-common-params-alphabeta.inc + @SET BECKE_STR ${BECKE_STR_2} + @SET BECKE_STR2 ${BECKE_STR_2_2} + @SET BECKE_TARGET ${BECKE_TARGET_2} + @SET BECKE_TARGET2 ${BECKE_TARGET_2_2} + @SET PROJECT_NAME ${NAME}-state2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params-alphabeta.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp index f29ce0bfa0..72a9ab037b 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp @@ -74,23 +74,23 @@ &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}-state1 -@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}-state1 + @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}-state2 -@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}-state2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp index 3418c9819c..b36b0d588d 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp @@ -73,23 +73,23 @@ &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}-state1 -@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}-state1 + @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}-state2 -@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}-state2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp index 8a69255bfe..da608863c5 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp @@ -73,23 +73,23 @@ &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}-state1 -@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}-state1 + @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}-state2 -@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}-state2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp index c0d4aaee41..0e01d004dc 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp @@ -73,23 +73,23 @@ &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}-state1 -@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}-state1 + @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}-state2 -@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}-state2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp index e3be1b9ee6..ee504608b9 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp @@ -73,23 +73,23 @@ &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}-state1 -@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}-state1 + @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}-state2 -@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}-state2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp index efd88d8d4b..1f0c477094 100644 --- a/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp +++ b/tests/QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp @@ -73,23 +73,23 @@ &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}-state1 -@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}-state1 + @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}-state2 -@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}-state2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp index 2c271c1f0a..f284f10791 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp @@ -27,8 +27,8 @@ &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@include dft-common-params.inc -@include subsys.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp index 1df7e10ce8..1ffec29091 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp @@ -27,8 +27,8 @@ &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_2} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} -@include dft-common-params.inc -@include subsys.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp index ab886f930d..0e8b0793d5 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp @@ -52,23 +52,23 @@ &END PROGRAM_RUN_INFO &END PRINT &END MIXED -@include subsys.inc + @INCLUDE subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@SET PROJECT_NAME ${NAME}-state-1 -@SET WFN_FILE ${WFN_FILE_1} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_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 HIRSHFELD_STR ${HIRSHFELD_STR_2} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} -@SET PROJECT_NAME ${NAME}-state-2 -@SET WFN_FILE ${WFN_FILE_2} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} + @SET PROJECT_NAME ${NAME}-state-2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp index 8e81994f76..9d74a527c4 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp @@ -52,23 +52,23 @@ &END PROGRAM_RUN_INFO &END PRINT &END MIXED -@include subsys.inc + @INCLUDE subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@SET PROJECT_NAME ${NAME}-state-1 -@SET WFN_FILE ${WFN_FILE_1} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_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 HIRSHFELD_STR ${HIRSHFELD_STR_2} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} -@SET PROJECT_NAME ${NAME}-state-2 -@SET WFN_FILE ${WFN_FILE_2} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} + @SET PROJECT_NAME ${NAME}-state-2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp index c6331842aa..84d19f4927 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp @@ -52,23 +52,23 @@ &END PROGRAM_RUN_INFO &END PRINT &END MIXED -@include subsys.inc + @INCLUDE subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@SET PROJECT_NAME ${NAME}-state-1 -@SET WFN_FILE ${WFN_FILE_1} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_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 HIRSHFELD_STR ${HIRSHFELD_STR_2} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} -@SET PROJECT_NAME ${NAME}-state-2 -@SET WFN_FILE ${WFN_FILE_2} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} + @SET PROJECT_NAME ${NAME}-state-2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp index 27f3cd0250..1633896d5b 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp @@ -52,23 +52,23 @@ &END PROGRAM_RUN_INFO &END PRINT &END MIXED -@include subsys.inc + @INCLUDE subsys.inc &END FORCE_EVAL &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@SET PROJECT_NAME ${NAME}-state-1 -@SET WFN_FILE ${WFN_FILE_1} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_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 HIRSHFELD_STR ${HIRSHFELD_STR_2} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} -@SET PROJECT_NAME ${NAME}-state-2 -@SET WFN_FILE ${WFN_FILE_2} -@include dft-common-params.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_2} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_2} + @SET PROJECT_NAME ${NAME}-state-2 + @SET WFN_FILE ${WFN_FILE_2} + @INCLUDE dft-common-params.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp index 2f1e4c57f5..9cc78aaf02 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp @@ -16,6 +16,6 @@ &FORCE_EVAL METHOD QS -@include dft-common-params.inc -@include subsys.inc + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp b/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp index 33bfd62ad5..5141885336 100644 --- a/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp @@ -22,8 +22,8 @@ &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET} -@include dft-common-params.inc -@include subsys.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp index 6310f655e4..5466ba5b15 100644 --- a/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp @@ -16,6 +16,6 @@ &FORCE_EVAL METHOD QS -@include dft-common-params.inc -@include subsys.inc + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp index 80f9a3a394..b64ded20a8 100644 --- a/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld/H-noconstraint.inp @@ -15,6 +15,6 @@ &FORCE_EVAL METHOD QS -@include dft-common-params.inc -@include subsys.inc + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp index 4b7301a6c3..bd8e021b6f 100644 --- a/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld/He+-noconstraint.inp @@ -15,6 +15,6 @@ &FORCE_EVAL METHOD QS -@include dft-common-params.inc -@include subsys.inc + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp index 9c39cd4a83..16cf112756 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp @@ -27,8 +27,8 @@ &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@include dft-common-params.inc -@include subsys.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp index c0882eee17..d9b3cc616c 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp @@ -27,8 +27,8 @@ &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@include dft-common-params.inc -@include subsys.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp index 81c7dbdf9e..320bfb66ae 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp @@ -27,8 +27,8 @@ &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@include dft-common-params.inc -@include subsys.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp index ceeeae9932..383633abf7 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp @@ -27,8 +27,8 @@ &FORCE_EVAL METHOD QS -@SET HIRSHFELD_STR ${HIRSHFELD_STR_1} -@SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} -@include dft-common-params.inc -@include subsys.inc + @SET HIRSHFELD_STR ${HIRSHFELD_STR_1} + @SET HIRSHFELD_TARGET ${HIRSHFELD_TARGET_1} + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp b/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp index 2f1e4c57f5..9cc78aaf02 100644 --- a/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp +++ b/tests/QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp @@ -16,6 +16,6 @@ &FORCE_EVAL METHOD QS -@include dft-common-params.inc -@include subsys.inc + @INCLUDE dft-common-params.inc + @INCLUDE subsys.inc &END FORCE_EVAL diff --git a/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp b/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp index ddd2e28e18..4f4338c4b1 100644 --- a/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp +++ b/tests/QS/regtest-debug-7/ch2o_vdw_t1.inp @@ -39,7 +39,7 @@ MAX_SCF 10 &END OUTER_SCF &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &PRINT &MOMENTS ON PERIODIC .FALSE. diff --git a/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp b/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp index 74307dab47..effe408a61 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp @@ -19,8 +19,8 @@ @SET EPS_SCF 1.0e-3 @SET SCF_GUESS ATOMIC @SET METHOD MIXED -@include ch4-ch4-force-env.inc +@INCLUDE ch4-ch4-force-env.inc @SET METHOD QS -@include ch4-ch4-force-env.inc +@INCLUDE ch4-ch4-force-env.inc @SET METHOD FIST -@include ch4-ch4-force-env.inc \ No newline at end of file +@INCLUDE ch4-ch4-force-env.inc \ No newline at end of file diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp index 9c17408cf1..a4665b33d8 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF-cx + @XCTYPE vdW-DF-cx &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp index 4fe8579e2e..a7c6b088de 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF-cx0p + @XCTYPE vdW-DF-cx0p &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp index c865eeea1c..62dc8bff4a 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF-optB88 + @XCTYPE vdW-DF-optB88 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp index e7b17bbc55..3fa918cc68 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF-optPBE + @XCTYPE vdW-DF-optPBE &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp index 38196d329d..6a8967dc94 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1-C09 + @XCTYPE vdW-DF1-C09 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp index 09e5a5259a..6baff34b01 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp index 61f76080aa..a214cb37d9 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF2-b86r + @XCTYPE vdW-DF2-b86r &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp index f6d35a0c4d..bc79410273 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp @@ -21,7 +21,7 @@ MAX_SCF 3 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF2 + @XCTYPE vdW-DF2 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp index ed1a350250..f80caec47e 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp @@ -26,7 +26,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp index 3de0a3d08d..b28c7eb590 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp @@ -27,7 +27,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF2 + @XCTYPE vdW-DF2 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp index e8fefc8f62..02f593c8d9 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp @@ -42,7 +42,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &END DFT &PRINT &STRESS_TENSOR diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp index 4eaed64c9d..7e4fc639f2 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp @@ -42,7 +42,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp index 3bddcdec4c..7f740ad1eb 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp @@ -31,7 +31,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp index 55c5639eda..a1020cb6f5 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp @@ -37,7 +37,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp index 62dbbf28e4..92ac48342c 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp @@ -23,7 +23,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &END SCF -@XCTYPE vdW-DF1 + @XCTYPE vdW-DF1 &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-gpw-1/H2-inpp.inp b/tests/QS/regtest-gpw-1/H2-inpp.inp index 00bf0ceab8..92a3142635 100644 --- a/tests/QS/regtest-gpw-1/H2-inpp.inp +++ b/tests/QS/regtest-gpw-1/H2-inpp.inp @@ -19,36 +19,36 @@ &QS EPS_DEFAULT 1.0E-8 &END QS -@PRINT VAL == ${VAL} /= ${inc} /= ${new} -@ ! ignored -@INCLUDE "${new}.inc" -@INCLUDE '${inc}.inc' -@INCLUDE "scf_param.inc" -@IF ${inc} == empty -@set DFT PADE -@endif -@IF ${inc} /= empty -@set DFT BLYP -@ENDIF + @PRINT VAL == ${VAL} /= ${inc} /= ${new} + @ ! ignored + @INCLUDE "${new}.inc" + @INCLUDE '${inc}.inc' + @INCLUDE "scf_param.inc" + @IF ${inc} == empty + @SET DFT PADE + @ENDIF + @IF ${inc} /= empty + @SET DFT BLYP + @ENDIF &XC &XC_FUNCTIONAL ${DFT} &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS -@SET VAL2 8.0 ${VAL} -@IF ${VAL2} -@SET VAL 6.0 -@ENDIF -@IF 1 /= 0 -@SET VAL 6.0 -@ENDIF -@if 0 -@SET VAL 4.0 -@ENDIF -@if + @SET VAL2 8.0 ${VAL} + @IF ${VAL2} + @SET VAL 6.0 + @ENDIF + @IF 1 /= 0 + @SET VAL 6.0 + @ENDIF + @IF 0 + @SET VAL 4.0 + @ENDIF + @IF XXXXXXX -@ENDIF + @ENDIF &CELL ABC ${VAL2} ${VAL} &END CELL diff --git a/tests/QS/regtest-gpw-1/He_PBE.inp b/tests/QS/regtest-gpw-1/He_PBE.inp index 91ec1f7021..474758bcaa 100644 --- a/tests/QS/regtest-gpw-1/He_PBE.inp +++ b/tests/QS/regtest-gpw-1/He_PBE.inp @@ -23,7 +23,7 @@ SCF_GUESS atomic &END SCF # TEST for include of XC section -@XCTYPE PBE + @XCTYPE PBE &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-gpw-7/md-01.inp b/tests/QS/regtest-gpw-7/md-01.inp index c0cba53809..cd98532b3b 100644 --- a/tests/QS/regtest-gpw-7/md-01.inp +++ b/tests/QS/regtest-gpw-7/md-01.inp @@ -13,8 +13,8 @@ @SET WAN F @SET PATH_BASIS GTH_BASIS_SETS @SET PATH_POTENTIAL POTENTIAL -@include 2h2o_md_qs_forceeval.inc +@INCLUDE 2h2o_md_qs_forceeval.inc @SET ENSEMBLE NVE @SET STEPS 4 @SET TIMESTEP 0.25 -@include 2h2o_md_qs_motion.inc \ No newline at end of file +@INCLUDE 2h2o_md_qs_motion.inc \ No newline at end of file diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp index f5d3ff3f86..7838d30717 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp @@ -23,7 +23,7 @@ MAX_SCF 100 SCF_GUESS ATOMIC &END SCF -@XCTYPE WB97X_2LP + @XCTYPE WB97X_2LP &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp index 105e448ad9..a8e76ea78f 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp @@ -23,7 +23,7 @@ MAX_SCF 100 SCF_GUESS ATOMIC &END SCF -@XCTYPE WB97X_2TQZ + @XCTYPE WB97X_2TQZ &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp b/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp index f1789dd999..7e55a4ed3a 100644 --- a/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp +++ b/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp @@ -97,15 +97,15 @@ MAT_EXP BCH &END REAL_TIME_PROPAGATION &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 10 EPS_SCF 1.0E-5 @@ -117,7 +117,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-meta/H2O-IP-meta.inp b/tests/QS/regtest-meta/H2O-IP-meta.inp index bcd95afdfb..cff31a73c4 100644 --- a/tests/QS/regtest-meta/H2O-IP-meta.inp +++ b/tests/QS/regtest-meta/H2O-IP-meta.inp @@ -13,10 +13,10 @@ @SET CHARGE 0 @SET LSD 0 -@include dft_force_env.inc +@INCLUDE dft_force_env.inc @SET CHARGE -1 @SET LSD 1 -@include dft_force_env.inc +@INCLUDE dft_force_env.inc &FORCE_EVAL METHOD MIXED &MIXED diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp index 27a2dd4c91..a7ffd73bf8 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp @@ -84,15 +84,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -104,7 +104,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp index 8e95d426a2..82258574e1 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp @@ -89,15 +89,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -109,7 +109,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp index 4220d99eb4..f8915f2f49 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp @@ -87,15 +87,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -107,7 +107,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp index 9a1705ea9d..f7704e55af 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp @@ -68,15 +68,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -88,7 +88,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp index 9955c0e2a3..8ea968d893 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp @@ -90,15 +90,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -110,7 +110,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp index 2e85872112..e1fbd67921 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp @@ -68,15 +68,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -88,7 +88,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp index e10a305b3c..66e5669ecf 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp @@ -67,15 +67,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-6 @@ -87,7 +87,7 @@ EPS_SCF 1.0E-6 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp index 78bff07c64..db9b01b8cf 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp @@ -84,15 +84,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -104,7 +104,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp index cf2d2bb2e6..88965ce997 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp @@ -89,15 +89,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -109,7 +109,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp index 0cf32ecaa2..3f09540d49 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp @@ -102,15 +102,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -122,7 +122,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp index de860617ac..e5b4b6a28a 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp @@ -85,15 +85,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -105,7 +105,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp index 961f830857..c34e1c0639 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp @@ -67,15 +67,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -87,7 +87,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp index db31dccbb0..f342b9acee 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp @@ -93,15 +93,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 10 EPS_SCF 1.0E-5 @@ -113,7 +113,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp index 48d84c16f9..25281dbb12 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp @@ -86,15 +86,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -106,7 +106,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp index e73110a30c..0a8337afc5 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp @@ -85,15 +85,15 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} SCF_GUESS ATOMIC MAX_SCF 300 EPS_SCF 1.0E-5 &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} SCF_GUESS ATOMIC MAX_SCF 31 EPS_SCF 1.0E-5 @@ -105,7 +105,7 @@ EPS_SCF 1.0E-5 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp index a791d0e2c9..af209825b3 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp @@ -67,7 +67,7 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -75,8 +75,8 @@ &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -89,7 +89,7 @@ EPS_SCF 1.0E-4 MAX_SCF 3 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp index 6a856f0c17..6ccfc521c3 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp @@ -86,7 +86,7 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -94,8 +94,8 @@ &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -108,7 +108,7 @@ EPS_SCF 1.0E-4 MAX_SCF 3 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp index cb5b2af641..ec5e6e4e7b 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp @@ -85,7 +85,7 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -93,8 +93,8 @@ &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -107,7 +107,7 @@ EPS_SCF 1.0E-4 MAX_SCF 3 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp index 2c0b4b1537..7879cdaa42 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp @@ -84,7 +84,7 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -92,8 +92,8 @@ &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -106,7 +106,7 @@ EPS_SCF 1.0E-4 MAX_SCF 3 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp index dd7a8461c3..e793954bab 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp @@ -88,7 +88,7 @@ &END DISTRIBUTION &END QS &SCF -@IF ${Diag} + @IF ${Diag} EPS_SCF 1.0E-5 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -96,8 +96,8 @@ &MIXING ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-3 IGNORE_CONVERGENCE_FAILURE MAX_SCF 3 @@ -110,7 +110,7 @@ EPS_SCF 1.0E-3 MAX_SCF 3 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART ${RST} BACKUP_COPIES 0 diff --git a/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp b/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp index 6d82ea2f2a..b89b4f7446 100644 --- a/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp +++ b/tests/QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp @@ -83,12 +83,12 @@ DIELECTRIC_CONSTANT 78.36 EPS_SCCS 1.0E-3 GAMMA [mN/m] 0.0 -@IF ${OT} + @IF ${OT} EPS_SCF 0.03 -@ENDIF -@IF ${TD} + @ENDIF + @IF ${TD} EPS_SCF 0.3 -@ENDIF + @ENDIF MAX_ITER 100 # METHOD Andreussi METHOD Fattebert-Gygi @@ -103,15 +103,15 @@ &END FATTEBERT-GYGI &END SCCS &SCF -@IF ${TD} + @IF ${TD} EPS_SCF 1.0E-3 MAX_SCF 300 SCF_GUESS atomic &MIXING on ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 MAX_SCF 31 SCF_GUESS atomic @@ -123,7 +123,7 @@ EPS_SCF 1.0E-4 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART BACKUP_COPIES 0 diff --git a/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp b/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp index 4a8a2f4e60..4df89eea1f 100644 --- a/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp +++ b/tests/QS/regtest-sccs-1/H2O_sccs_td_fft.inp @@ -83,12 +83,12 @@ DIELECTRIC_CONSTANT 78.36 EPS_SCCS 1.0E-3 GAMMA [mN/m] 0.0 -@IF ${OT} + @IF ${OT} EPS_SCF 0.03 -@ENDIF -@IF ${TD} + @ENDIF + @IF ${TD} EPS_SCF 0.3 -@ENDIF + @ENDIF MAX_ITER 100 METHOD Andreussi # METHOD Fattebert-Gygi @@ -103,15 +103,15 @@ &END FATTEBERT-GYGI &END SCCS &SCF -@IF ${TD} + @IF ${TD} EPS_SCF 1.0E-3 MAX_SCF 300 SCF_GUESS atomic &MIXING on ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 MAX_SCF 31 SCF_GUESS atomic @@ -123,7 +123,7 @@ EPS_SCF 1.0E-4 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART BACKUP_COPIES 0 diff --git a/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp b/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp index 11f760c223..9d125b5a99 100644 --- a/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp +++ b/tests/QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp @@ -83,12 +83,12 @@ DIELECTRIC_CONSTANT 78.36 EPS_SCCS 1.0E-3 GAMMA [mN/m] 0.0 -@IF ${OT} + @IF ${OT} EPS_SCF 0.03 -@ENDIF -@IF ${TD} + @ENDIF + @IF ${TD} EPS_SCF 0.3 -@ENDIF + @ENDIF MAX_ITER 100 METHOD Andreussi # METHOD Fattebert-Gygi @@ -103,15 +103,15 @@ &END FATTEBERT-GYGI &END SCCS &SCF -@IF ${TD} + @IF ${TD} EPS_SCF 1.0E-3 MAX_SCF 300 SCF_GUESS atomic &MIXING on ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 MAX_SCF 31 SCF_GUESS atomic @@ -123,7 +123,7 @@ EPS_SCF 1.0E-4 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART BACKUP_COPIES 0 diff --git a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp index 87bd9fc965..2ec6ea1a08 100644 --- a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp +++ b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5.inp @@ -83,12 +83,12 @@ DIELECTRIC_CONSTANT 78.36 EPS_SCCS 1.0E-3 GAMMA [mN/m] 0.0 -@IF ${OT} + @IF ${OT} EPS_SCF 0.03 -@ENDIF -@IF ${TD} + @ENDIF + @IF ${TD} EPS_SCF 0.3 -@ENDIF + @ENDIF MAX_ITER 100 METHOD Andreussi # METHOD Fattebert-Gygi @@ -103,15 +103,15 @@ &END FATTEBERT-GYGI &END SCCS &SCF -@IF ${TD} + @IF ${TD} EPS_SCF 1.0E-3 MAX_SCF 300 SCF_GUESS atomic &MIXING on ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 MAX_SCF 31 SCF_GUESS atomic @@ -123,7 +123,7 @@ EPS_SCF 1.0E-4 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART BACKUP_COPIES 0 diff --git a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp index d7e3c17733..3a4fa36e65 100644 --- a/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp +++ b/tests/QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp @@ -86,12 +86,12 @@ DIELECTRIC_CONSTANT 78.36 EPS_SCCS 1.0E-3 GAMMA [mN/m] 0.0 -@IF ${OT} + @IF ${OT} EPS_SCF 0.0 -@ENDIF -@IF ${TD} + @ENDIF + @IF ${TD} EPS_SCF 0.0 -@ENDIF + @ENDIF MAX_ITER 100 METHOD Andreussi # METHOD Fattebert-Gygi @@ -106,15 +106,15 @@ &END FATTEBERT-GYGI &END SCCS &SCF -@IF ${TD} + @IF ${TD} EPS_SCF 1.0E-3 MAX_SCF 300 SCF_GUESS restart &MIXING on ALPHA 0.2 &END MIXING -@ENDIF -@IF ${OT} + @ENDIF + @IF ${OT} EPS_SCF 1.0E-4 MAX_SCF 31 SCF_GUESS restart @@ -126,7 +126,7 @@ EPS_SCF 1.0E-4 MAX_SCF 50 &END OUTER_SCF -@ENDIF + @ENDIF &PRINT &RESTART BACKUP_COPIES 0 diff --git a/tests/TAMC/regtest/dimer.inp b/tests/TAMC/regtest/dimer.inp index c6386c83a2..3fab103fc0 100644 --- a/tests/TAMC/regtest/dimer.inp +++ b/tests/TAMC/regtest/dimer.inp @@ -6,20 +6,20 @@ !! http://alin.elenaworld.net #global section sets what kind of calculations you want to do an general ! settings -@set pfreq 100 ! the frequency for printing .cube properties and restart files -@set name dimer -@set period T -@set method GPW ! use GAPW/ GPW for dft -@set zk 10.0 ! coupling constant for collective variables and atoms -@set zmass 100.0 ! mass for collective variables -@set zgamma 0.001 ! friction coefficient for lagrange equations for cvs -@set Tz 3000.0 ! temperature -@set Nz 1 ! number of steps to integrate z -@set dtz 0.5 ! time step to integrate the z -@set dt 1.0 ! time steps to integrate atoms -@set N 1 ! the length of the mini-trajectory -@set M 2 ! number of cycles/steps for the HMC part -@set Temp 25 ! physical system temperature +@SET pfreq 100 ! the frequency for printing .cube properties and restart files +@SET name dimer +@SET period T +@SET method GPW ! use GAPW/ GPW for dft +@SET zk 10.0 ! coupling constant for collective variables and atoms +@SET zmass 100.0 ! mass for collective variables +@SET zgamma 0.001 ! friction coefficient for lagrange equations for cvs +@SET Tz 3000.0 ! temperature +@SET Nz 1 ! number of steps to integrate z +@SET dtz 0.5 ! time step to integrate the z +@SET dt 1.0 ! time steps to integrate atoms +@SET N 1 ! the length of the mini-trajectory +@SET M 2 ! number of cycles/steps for the HMC part +@SET Temp 25 ! physical system temperature &GLOBAL ECHO_INPUT yes PREFERRED_FFT_LIBRARY FFTSG diff --git a/tools/precommit/format_input_file.py b/tools/precommit/format_input_file.py index 21f81f422e..d04f5dbe97 100755 --- a/tools/precommit/format_input_file.py +++ b/tools/precommit/format_input_file.py @@ -32,7 +32,7 @@ def format_line(line: str) -> str: def indent(lines: List[str]) -> List[str]: output = [] for line in lines: - output.append(f" {line}" if not line.startswith("@") else line) + output.append(f" {line}") return output @@ -91,7 +91,9 @@ class Preprocessor(Child): self.sortkey = "" # Pre-processor lines are not sortable. def render(self, verbatim: bool) -> List[str]: - return self.preamble + [self.line] + tokens = self.line.split(" ", 1) + tokens[0] = tokens[0].upper() + return self.preamble + [" ".join(tokens)] # ======================================================================================