From 79d59a7f56ef4fe00d3206cff41326ad87713855 Mon Sep 17 00:00:00 2001 From: Jan Wilhelm Date: Thu, 18 May 2017 13:33:49 +0000 Subject: [PATCH] fix regtests svn-origin-rev: 17907 --- tests/ATOM/regtest-pseudo/ecp3.inp | 39 + tests/QS/regtest-gw-ic-model/HCCH.xyz | 11 + .../regtest-gw-ic-model/IC_no_wf_update.inp | 115 + .../IC_wavefunction_update.inp | 116 + tests/QS/regtest-gw-ic-model/TEST_FILES | 3 + tests/QS/regtest-gw-ic-model/TEST_FILES_RESET | 0 tests/QS/regtest-kind/C.pbe-hgh.UPF | 1961 ++++++++++++++++ tests/QS/regtest-kind/H.pbe-hgh.UPF | 1237 ++++++++++ tests/QS/regtest-kind/H2_upf.inp | 48 + tests/QS/regtest-kind/O.pbe-hgh.UPF | 1996 +++++++++++++++++ tests/QS/regtest-kind/TEST_FILES | 16 + tests/QS/regtest-kind/ch2o_1.inp | 59 + tests/QS/regtest-kind/ch2o_2.inp | 60 + tests/QS/regtest-kind/ch2o_3.inp | 59 + tests/QS/regtest-kind/ch2o_4.inp | 64 + tests/QS/regtest-kind/ch2o_5.inp | 52 + tests/QS/regtest-kind/ch2o_6.inp | 51 + tests/QS/regtest-kind/ch2o_7.inp | 56 + tests/QS/regtest-kind/ch2o_8.inp | 65 + tests/QS/regtest-kind/ch2o_9.inp | 75 + 20 files changed, 6083 insertions(+) create mode 100644 tests/ATOM/regtest-pseudo/ecp3.inp create mode 100644 tests/QS/regtest-gw-ic-model/HCCH.xyz create mode 100644 tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp create mode 100644 tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp create mode 100644 tests/QS/regtest-gw-ic-model/TEST_FILES create mode 100644 tests/QS/regtest-gw-ic-model/TEST_FILES_RESET create mode 100644 tests/QS/regtest-kind/C.pbe-hgh.UPF create mode 100644 tests/QS/regtest-kind/H.pbe-hgh.UPF create mode 100644 tests/QS/regtest-kind/H2_upf.inp create mode 100644 tests/QS/regtest-kind/O.pbe-hgh.UPF create mode 100644 tests/QS/regtest-kind/TEST_FILES create mode 100644 tests/QS/regtest-kind/ch2o_1.inp create mode 100644 tests/QS/regtest-kind/ch2o_2.inp create mode 100644 tests/QS/regtest-kind/ch2o_3.inp create mode 100644 tests/QS/regtest-kind/ch2o_4.inp create mode 100644 tests/QS/regtest-kind/ch2o_5.inp create mode 100644 tests/QS/regtest-kind/ch2o_6.inp create mode 100644 tests/QS/regtest-kind/ch2o_7.inp create mode 100644 tests/QS/regtest-kind/ch2o_8.inp create mode 100644 tests/QS/regtest-kind/ch2o_9.inp diff --git a/tests/ATOM/regtest-pseudo/ecp3.inp b/tests/ATOM/regtest-pseudo/ecp3.inp new file mode 100644 index 0000000000..6e7526df23 --- /dev/null +++ b/tests/ATOM/regtest-pseudo/ecp3.inp @@ -0,0 +1,39 @@ +&GLOBAL + PROGRAM_NAME ATOM +&END GLOBAL +&ATOM + ELEMENT Rn + + RUN_TYPE ENERGY + + ELECTRON_CONFIGURATION CORE 6s2 6p6 + CORE [Xe] 4f14 5d10 + + MAX_ANGULAR_MOMENTUM 4 + + &METHOD + METHOD_TYPE KOHN-SHAM + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END METHOD + + &OPTIMIZATION + MAX_ITER 100 + EPS_SCF 1.e-6 + &END + &PRINT + &POTENTIAL + &END POTENTIAL + &SEPARABLE_GAUSSIAN_PSEUDO + &END + &END PRINT + + &POTENTIAL + PSEUDO_TYPE ECP + POTENTIAL_NAME Stuttgart_RLC_ECP + POTENTIAL_FILE_NAME ECP_POTENTIALS + &END POTENTIAL + +&END ATOM diff --git a/tests/QS/regtest-gw-ic-model/HCCH.xyz b/tests/QS/regtest-gw-ic-model/HCCH.xyz new file mode 100644 index 0000000000..ea3529bd66 --- /dev/null +++ b/tests/QS/regtest-gw-ic-model/HCCH.xyz @@ -0,0 +1,11 @@ +8 + +H 0.0 0.0 0.0 +C 1.06 0.0 0.0 +C 2.26 0.0 0.0 +H 3.32 0.0 0.0 +HG 0.0 0.0 -3.0 +CG 1.06 0.0 -3.0 +CG 2.26 0.0 -3.0 +HG 3.32 0.0 -3.0 + diff --git a/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp b/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp new file mode 100644 index 0000000000..f9d5bc8a42 --- /dev/null +++ b/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp @@ -0,0 +1,115 @@ +&GLOBAL + PROJECT RI_RPA_H2O_minimax + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.01 + &END +&END GLOBAL +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + EPS_DEFAULT 1.0E-15 + EPS_PGF_ORB 1.0E-30 + &END QS + &SCF + SCF_GUESS ATOMIC + EPS_SCF 1.0E-6 + MAX_SCF 100 + &PRINT + &RESTART OFF + &END + &END + &OT + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 50 + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &WF_CORRELATION + METHOD RI_RPA_GPW + &WFC_GPW + ! normally, this EPS_FILTER controls the accuracy and + ! the time for the cubic_scaling RPA calculation + EPS_FILTER 1.0E-6 + &END + ERI_METHOD OS + RI OVERLAP + &RI_RPA + RPA_NUM_QUAD_POINTS 20 + IM_TIME + &IM_TIME + GW + &END + MINIMAX + &RI_G0W0 + CORR_MOS_OCC 4 + CORR_MOS_VIRT 5 + PRINT_GW_DETAILS + RI OVERLAP + IC + &IC + OPTIMIZE_HOMO_LUMO FALSE + &END + &END + &END RI_RPA + MEMORY 200. + NUMBER_PROC 1 + &END + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 9.0 6.0 9.0 + PERIODIC NONE + &END CELL + &KIND H + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND HG + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + GHOST TRUE + ELEMENT H + &END KIND + &KIND CG + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 + GHOST TRUE + ELEMENT C + &END KIND + &TOPOLOGY + COORD_FILE_NAME HCCH.xyz + COORD_FILE_FORMAT xyz + &CENTER_COORDINATES + &END + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp b/tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp new file mode 100644 index 0000000000..0c127cf590 --- /dev/null +++ b/tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp @@ -0,0 +1,116 @@ +&GLOBAL + PROJECT RI_RPA_H2O_minimax + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY + &TIMINGS + THRESHOLD 0.01 + &END +&END GLOBAL +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME HFX_BASIS + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &QS + METHOD GPW + EPS_DEFAULT 1.0E-15 + EPS_PGF_ORB 1.0E-30 + &END QS + &SCF + SCF_GUESS ATOMIC + EPS_SCF 1.0E-6 + MAX_SCF 100 + &PRINT + &RESTART OFF + &END + &END + &OT + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 50 + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &WF_CORRELATION + METHOD RI_RPA_GPW + &WFC_GPW + ! normally, this EPS_FILTER controls the accuracy and + ! the time for the cubic_scaling RPA calculation + EPS_FILTER 1.0E-6 + &END + ERI_METHOD OS + RI OVERLAP + &RI_RPA + RPA_NUM_QUAD_POINTS 20 + IM_TIME + &IM_TIME + GW + &END + MINIMAX + &RI_G0W0 + CORR_MOS_OCC 4 + CORR_MOS_VIRT 5 + PRINT_GW_DETAILS + RI OVERLAP + IC + &IC + OPTIMIZE_HOMO_LUMO + GW_EIGENVALUES -5.0 -5.0 -5.0 -5.0 1.0 1.0 1.0 1.0 1.0 + &END + &END + &END RI_RPA + MEMORY 200. + NUMBER_PROC 1 + &END + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 9.0 6.0 9.0 + PERIODIC NONE + &END CELL + &KIND H + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND HG + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q1 + GHOST TRUE + ELEMENT H + &END KIND + &KIND CG + BASIS_SET DZVP-GTH + RI_AUX_BASIS_SET RI_DZVP-GTH + POTENTIAL GTH-PBE-q4 + GHOST TRUE + ELEMENT C + &END KIND + &TOPOLOGY + COORD_FILE_NAME HCCH.xyz + COORD_FILE_FORMAT xyz + &CENTER_COORDINATES + &END + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-gw-ic-model/TEST_FILES b/tests/QS/regtest-gw-ic-model/TEST_FILES new file mode 100644 index 0000000000..71f1be24ae --- /dev/null +++ b/tests/QS/regtest-gw-ic-model/TEST_FILES @@ -0,0 +1,3 @@ +IC_no_wf_update.inp 80 1e-4 2.40 +IC_wavefunction_update.inp 81 1e-4 -2.50 +#EOF diff --git a/tests/QS/regtest-gw-ic-model/TEST_FILES_RESET b/tests/QS/regtest-gw-ic-model/TEST_FILES_RESET new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/QS/regtest-kind/C.pbe-hgh.UPF b/tests/QS/regtest-kind/C.pbe-hgh.UPF new file mode 100644 index 0000000000..46f988c4d1 --- /dev/null +++ b/tests/QS/regtest-kind/C.pbe-hgh.UPF @@ -0,0 +1,1961 @@ + + + Generated in analytical, separable form + Author: Goedecker/Hartwigsen/Hutter/Teter + Generation date: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996) + Pseudopotential type: NC + Element: C + Functional: SLA-PW-PBX-PBC + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. 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2.206996739097658E-050 5.052214557402507E-051 1.135127113777772E-051 2.502578206247794E-052 + 5.412623465888986E-053 + + diff --git a/tests/QS/regtest-kind/H.pbe-hgh.UPF b/tests/QS/regtest-kind/H.pbe-hgh.UPF new file mode 100644 index 0000000000..b8f90f2acf --- /dev/null +++ b/tests/QS/regtest-kind/H.pbe-hgh.UPF @@ -0,0 +1,1237 @@ + + + Generated in analytical, separable form + Author: Goedecker/Hartwigsen/Hutter/Teter + Generation date: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996) + Pseudopotential type: NC + Element: H + Functional: SLA-PW-PBX-PBC + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential: unknown format, L component and cutoff radius: -3 0.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + + Generation configuration: not available. + Converted from CPMD format using cpmd2upf v.5.0.1 - PG 10Jul2012 + Contains atomic orbitals generated by ld1.x - use with care + + + + + + + + 9.118819655545162E-004 9.233520286690222E-004 9.349663674165822E-004 9.467267965612540E-004 + 9.586351536940199E-004 9.706932995199089E-004 9.829031181487387E-004 9.952665173895113E-004 + 1.007785429048510E-003 1.020461809231155E-003 1.033297638647637E-003 1.046294922922419E-003 + 1.059455692907610E-003 1.072782005000297E-003 1.086275941463858E-003 1.099939610753318E-003 + 1.113775147844803E-003 1.127784714569132E-003 1.141970499949608E-003 1.156334720544058E-003 + 1.170879620791174E-003 1.185607473361213E-003 1.200520579511101E-003 1.215621269444015E-003 + 1.230911902673481E-003 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MAX_SCF 20 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + H 0.0000000000 0.0000000000 0.0000000000 + H 0.7200000000 0.0000000000 0.0000000000 + &END COORD + + &KIND H + BASIS_SET aug-TZV2P-GTH + POTENTIAL UPF H.pbe-hgh.UPF + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/O.pbe-hgh.UPF b/tests/QS/regtest-kind/O.pbe-hgh.UPF new file mode 100644 index 0000000000..3b694e900f --- /dev/null +++ b/tests/QS/regtest-kind/O.pbe-hgh.UPF @@ -0,0 +1,1996 @@ + + + Generated in analytical, separable form + Author: Goedecker/Hartwigsen/Hutter/Teter + Generation date: Phys.Rev.B58, 3641 (1998); B54, 1703 (1996) + Pseudopotential type: NC + Element: O + Functional: SLA-PW-PBX-PBC + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential: unknown format, L component and cutoff radius: -3 0.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + + Generation configuration: not available. + Converted from CPMD format using cpmd2upf v.5.0.1 - PG 10Jul2012 + Contains atomic orbitals generated by ld1.x - use with care + + + + + + + + 1.139852456943145E-004 1.154190035836278E-004 1.168707959270728E-004 1.183408495701567E-004 + 1.198293942117525E-004 1.213366624399886E-004 1.228628897685923E-004 1.244083146736889E-004 + 1.259731786310638E-004 1.275577261538943E-004 1.291622048309546E-004 1.307868653653023E-004 + 1.324319616134513E-004 1.340977506250371E-004 1.357844926829822E-004 1.374924513441648E-004 + 1.392218934806004E-004 1.409730893211415E-004 1.427463124937009E-004 1.445418400680072E-004 + 1.463599525988968E-004 1.482009341701516E-004 1.500650724388876E-004 1.519526586805018E-004 + 1.538639878341851E-004 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enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +ch2o_1.inp 1 3e-13 -22.566443355725031 +ch2o_2.inp 1 3e-13 -22.566443355725031 +ch2o_3.inp 1 3e-13 -59.936031283964795 +ch2o_4.inp 1 3e-13 -59.936031283964795 +ch2o_5.inp 1 3e-13 -22.566443355725031 +ch2o_6.inp 1 3e-13 -59.936031283964795 +ch2o_7.inp 1 3e-13 -22.566443355725031 +ch2o_8.inp 1 3e-13 -22.566443355725031 +ch2o_9.inp 1 3e-13 -22.566443355725031 +H2_upf.inp 1 3e-13 -1.135018770048071 +#EOF diff --git a/tests/QS/regtest-kind/ch2o_1.inp b/tests/QS/regtest-kind/ch2o_1.inp new file mode 100644 index 0000000000..67ba54c9e8 --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_1.inp @@ -0,0 +1,59 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND O + BASIS_SET aug-TZV2P-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET aug-TZV2P-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET aug-TZV2P-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_2.inp b/tests/QS/regtest-kind/ch2o_2.inp new file mode 100644 index 0000000000..2e4d5bc9e2 --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_2.inp @@ -0,0 +1,60 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND O + BASIS_SET aug-TZV2P-GTH + POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET aug-TZV2P-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET aug-TZV2P-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_3.inp b/tests/QS/regtest-kind/ch2o_3.inp new file mode 100644 index 0000000000..15be9f2803 --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_3.inp @@ -0,0 +1,59 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND O + BASIS_SET aug-TZV2P-GTH + POTENTIAL ALL + &END KIND + &KIND C + BASIS_SET aug-TZV2P-GTH + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET aug-TZV2P-GTH + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_4.inp b/tests/QS/regtest-kind/ch2o_4.inp new file mode 100644 index 0000000000..3aff29db4e --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_4.inp @@ -0,0 +1,64 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND O + BASIS_SET aug-TZV2P-GTH + POTENTIAL_TYPE ALL + &POTENTIAL + 4 4 0 + 0.24762086 0 + &END POTENTIAL + &END KIND + &KIND C + BASIS_SET aug-TZV2P-GTH + POTENTIAL_FILE_NAME ALL_POTENTIALS + POTENTIAL ALL + &END KIND + &KIND H + BASIS_SET aug-TZV2P-GTH + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_5.inp b/tests/QS/regtest-kind/ch2o_5.inp new file mode 100644 index 0000000000..7437d43e21 --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_5.inp @@ -0,0 +1,52 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND DEFAULT + BASIS_SET aug-TZV2P-GTH + POTENTIAL GTH-PBE + &END KIND + &END SUBSYS + +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_6.inp b/tests/QS/regtest-kind/ch2o_6.inp new file mode 100644 index 0000000000..adb19a561b --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_6.inp @@ -0,0 +1,51 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND DEFAULT + BASIS_SET aug-TZV2P-GTH + POTENTIAL ALL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_7.inp b/tests/QS/regtest-kind/ch2o_7.inp new file mode 100644 index 0000000000..9be185c05f --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_7.inp @@ -0,0 +1,56 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND DEFAULT + BASIS_SET aug-TZV2P-GTH + POTENTIAL GTH-PBE + &END KIND + &KIND C + BASIS_SET aug-TZV2P-GTH + POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL GTH-PBE + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_8.inp b/tests/QS/regtest-kind/ch2o_8.inp new file mode 100644 index 0000000000..d088cc8878 --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_8.inp @@ -0,0 +1,65 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND O + BASIS_SET aug-TZV2P-GTH + POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET aug-TZV2P-GTH + POTENTIAL_FILE_NAME POTENTIAL + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET aug-TZV2P-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 1 + 0.20000000 2 -4.17890044 0.72446331 + 0 + &END POTENTIAL + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kind/ch2o_9.inp b/tests/QS/regtest-kind/ch2o_9.inp new file mode 100644 index 0000000000..c9cb86451e --- /dev/null +++ b/tests/QS/regtest-kind/ch2o_9.inp @@ -0,0 +1,75 @@ +&GLOBAL + PROJECT ch2o + RUN_TYPE energy + PRINT_LEVEL low +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + + &MGRID + CUTOFF 100 + &END MGRID + + &QS + METHOD GAPW + &END QS + + &SCF + MAX_SCF 1 + EPS_SCF 1e-7 + SCF_GUESS atomic + &END SCF + + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + + &COORD + O 0.9588431900 1.1234806613 1.8643358699 + C 1.0045827842 1.0372747429 0.6713062328 + H 1.0304990091 1.9328340670 0.0202209074 + H 1.0234151411 0.0574091066 0.1554705073 + &END COORD + + &KIND O + BASIS_SET aug-TZV2P-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 2 4 + 0.24455430 2 -16.66721480 2.48731132 + 1 + 0.22095592 1 18.33745811 + &END POTENTIAL + &END KIND + &KIND C + BASIS_SET aug-TZV2P-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 2 2 + 0.33847124 2 -8.80367398 1.33921085 + 1 + 0.30257575 1 9.62248665 + &END POTENTIAL + &END KIND + &KIND H + BASIS_SET aug-TZV2P-GTH + POTENTIAL_TYPE GTH + &POTENTIAL + 1 + 0.20000000 2 -4.17890044 0.72446331 + 0 + &END POTENTIAL + &END KIND + &END SUBSYS +&END FORCE_EVAL