From bb1178b0ddfa4ba09c3be8a9bece00077ff6a01b Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Thu, 27 Oct 2022 16:23:50 +0200 Subject: [PATCH] More tests on GAPW Linres (#2377) Fix initialization bug with TDDFPT forces as property --- src/exstates_types.F | 2 + tests/QS/regtest-debug-6/h2o_dip40.inp | 8 +- tests/QS/regtest-debug-7/TEST_FILES | 2 + tests/QS/regtest-debug-7/ch2o_gapw_t7.inp | 101 +++++++++++++++++++ tests/QS/regtest-debug-7/ch2o_gapw_xc_t6.inp | 101 +++++++++++++++++++ 5 files changed, 212 insertions(+), 2 deletions(-) create mode 100644 tests/QS/regtest-debug-7/ch2o_gapw_t7.inp create mode 100644 tests/QS/regtest-debug-7/ch2o_gapw_xc_t6.inp diff --git a/src/exstates_types.F b/src/exstates_types.F index e27bcdd1ef..2ddf95c9c7 100644 --- a/src/exstates_types.F +++ b/src/exstates_types.F @@ -16,6 +16,7 @@ MODULE exstates_types USE cp_fm_types, ONLY: cp_fm_p_type,& cp_fm_release USE dbcsr_api, ONLY: dbcsr_p_type + USE input_constants, ONLY: xc_kernel_method_best USE input_section_types, ONLY: section_vals_type,& section_vals_val_get USE kinds, ONLY: dp @@ -213,6 +214,7 @@ CONTAINS i_val=ex_env%xc_kernel_method) ELSE ex_env%state = 0 + ex_env%xc_kernel_method = xc_kernel_method_best END IF NULLIFY (ex_env%fingerprint) diff --git a/tests/QS/regtest-debug-6/h2o_dip40.inp b/tests/QS/regtest-debug-6/h2o_dip40.inp index 2d5ae2989a..b6c5abc43a 100644 --- a/tests/QS/regtest-debug-6/h2o_dip40.inp +++ b/tests/QS/regtest-debug-6/h2o_dip40.inp @@ -2,7 +2,11 @@ METHOD Quickstep &PROPERTIES &TDDFPT - KERNEL NONE + KERNEL FULL + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC NSTATES 1 MAX_ITER 50 CONVERGENCE [eV] 1.0e-7 @@ -15,7 +19,7 @@ CUTOFF 400 &END MGRID &QS - METHOD GAPW_XC + METHOD GAPW EPS_DEFAULT 1.E-14 &END QS &EFIELD diff --git a/tests/QS/regtest-debug-7/TEST_FILES b/tests/QS/regtest-debug-7/TEST_FILES index 7321b05571..ef179178df 100644 --- a/tests/QS/regtest-debug-7/TEST_FILES +++ b/tests/QS/regtest-debug-7/TEST_FILES @@ -9,9 +9,11 @@ ch2o_gapw_t3.inp 87 1e-05 ch2o_gapw_t4.inp 87 1e-05 0.509623579715E+02 ch2o_gapw_t5.inp 87 1e-05 0.510993992202E+02 ch2o_gapw_t6.inp 87 1e-05 0.560991029797E+02 +ch2o_gapw_t7.inp 87 1e-05 0.441933664749E+02 ch2o_gapw_xc_t1.inp 87 1e-05 0.531344520427E+02 ch2o_gapw_xc_t2.inp 87 1e-05 0.522983512347E+02 ch2o_gapw_xc_t3.inp 87 1e-05 0.513981803741E+02 ch2o_gapw_xc_t4.inp 87 1e-05 0.509588648640E+02 ch2o_gapw_xc_t5.inp 87 1e-05 0.510955039506E+02 +ch2o_gapw_xc_t6.inp 87 1e-05 0.441881880291E+02 #EOF diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_t7.inp b/tests/QS/regtest-debug-7/ch2o_gapw_t7.inp new file mode 100644 index 0000000000..5b1f79cefa --- /dev/null +++ b/tests/QS/regtest-debug-7/ch2o_gapw_t7.inp @@ -0,0 +1,101 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &LINRES + PRECONDITIONER FULL_ALL + EPS 1.e-10 + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END + &END + &END + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + CHARGE 1 + LSD + &QS + METHOD GAPW + EPS_DEFAULT 1.e-14 + &END QS + &AUXILIARY_DENSITY_MATRIX_METHOD + METHOD BASIS_PROJECTION + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + &END + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &EFIELD + &END + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + &END + &OUTER_SCF + MAX_SCF 10 + EPS_SCF 1.0E-6 + &END + MAX_SCF 20 + EPS_SCF 1.0E-6 + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DE 0.005 + EPS_NO_ERROR_CHECK 5.e-5 +&END + + diff --git a/tests/QS/regtest-debug-7/ch2o_gapw_xc_t6.inp b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t6.inp new file mode 100644 index 0000000000..0d4410884a --- /dev/null +++ b/tests/QS/regtest-debug-7/ch2o_gapw_xc_t6.inp @@ -0,0 +1,101 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &LINRES + PRECONDITIONER FULL_ALL + EPS 1.e-10 + &POLAR + DO_RAMAN T + PERIODIC_DIPOLE_OPERATOR F + &END + &END + &END + &DFT + BASIS_SET_FILE_NAME BASIS_SET + BASIS_SET_FILE_NAME BASIS_ADMM + CHARGE 1 + LSD + &QS + METHOD GAPW_XC + EPS_DEFAULT 1.e-14 + &END QS + &AUXILIARY_DENSITY_MATRIX_METHOD + METHOD BASIS_PROJECTION + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + EXCH_SCALING_MODEL NONE + &END + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &EFIELD + &END + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + &END + &OUTER_SCF + MAX_SCF 10 + EPS_SCF 1.0E-6 + &END + MAX_SCF 20 + EPS_SCF 1.0E-6 + &END SCF + &XC + &XC_FUNCTIONAL PBE0 + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.094933 -0.000368 0.895642 + C -0.031077 -0.000121 -0.307326 + H -0.090437 0.947608 -0.895642 + H -0.094933 -0.947608 -0.895562 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + BASIS_SET AUX_FIT fit3 + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT Gdeb + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .FALSE. + DEBUG_POLARIZABILITY .TRUE. + DE 0.005 + EPS_NO_ERROR_CHECK 5.e-5 +&END + +