From 9ee8bdf25fd706f00eae9f0d758bddb493a004a9 Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Mon, 27 Feb 2023 17:14:21 +0100 Subject: [PATCH] Regtests for TDDFPT GAPW forces (#2636) --- src/cp_control_utils.F | 30 ++--- src/qs_vxc_atom.F | 32 +++--- tests/QS/regtest-debug-6/TEST_FILES | 14 ++- tests/QS/regtest-debug-6/ch2o_dip44.inp | 100 +++++++++++++++++ tests/QS/regtest-debug-6/ch2o_dip45.inp | 104 ++++++++++++++++++ tests/QS/regtest-debug-6/ch2o_xc_dip44.inp | 100 +++++++++++++++++ tests/QS/regtest-debug-6/ch2o_xc_dip45.inp | 104 ++++++++++++++++++ tests/QS/regtest-debug-6/h2o_dip40.inp | 14 +-- tests/QS/regtest-debug-6/h2o_dip41.inp | 18 ++- tests/QS/regtest-debug-6/h2o_dip42.inp | 99 +++++++++++++++++ tests/QS/regtest-debug-6/h2o_dip43.inp | 95 ++++++++++++++++ tests/QS/regtest-debug-6/h2o_xc_dip40.inp | 94 ++++++++++++++++ tests/QS/regtest-debug-6/h2o_xc_dip41.inp | 98 +++++++++++++++++ tests/QS/regtest-debug-6/h2o_xc_dip42.inp | 99 +++++++++++++++++ tests/QS/regtest-debug-6/h2o_xc_dip43.inp | 95 ++++++++++++++++ tests/QS/regtest-tddfpt-force-gapw/TEST_FILES | 9 ++ .../QS/regtest-tddfpt-force-gapw/ch2o_t03.inp | 91 +++++++++++++++ .../QS/regtest-tddfpt-force-gapw/h2o_t01.inp | 85 ++++++++++++++ .../QS/regtest-tddfpt-force-gapw/h2o_t02.inp | 89 +++++++++++++++ tests/TEST_DIRS | 1 + 20 files changed, 1328 insertions(+), 43 deletions(-) create mode 100644 tests/QS/regtest-debug-6/ch2o_dip44.inp create mode 100644 tests/QS/regtest-debug-6/ch2o_dip45.inp create mode 100644 tests/QS/regtest-debug-6/ch2o_xc_dip44.inp create mode 100644 tests/QS/regtest-debug-6/ch2o_xc_dip45.inp create mode 100644 tests/QS/regtest-debug-6/h2o_dip42.inp create mode 100644 tests/QS/regtest-debug-6/h2o_dip43.inp create mode 100644 tests/QS/regtest-debug-6/h2o_xc_dip40.inp create mode 100644 tests/QS/regtest-debug-6/h2o_xc_dip41.inp create mode 100644 tests/QS/regtest-debug-6/h2o_xc_dip42.inp create mode 100644 tests/QS/regtest-debug-6/h2o_xc_dip43.inp create mode 100644 tests/QS/regtest-tddfpt-force-gapw/TEST_FILES create mode 100644 tests/QS/regtest-tddfpt-force-gapw/ch2o_t03.inp create mode 100644 tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp create mode 100644 tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F index 1cdeb9b818..a33ac9bbd7 100644 --- a/src/cp_control_utils.F +++ b/src/cp_control_utils.F @@ -1460,21 +1460,21 @@ CONTAINS CASE DEFAULT CPABORT("Illegal value for periodiciy") END SELECT - END IF - CALL section_vals_get(stda_section, explicit=explicit) - IF (explicit) THEN - CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl) - IF (expl) t_control%stda_control%hfx_fraction = hfx - CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl) - IF (expl) t_control%stda_control%eps_td_filter = filter - CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl) - IF (expl) t_control%stda_control%do_ewald = do_ewald - CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl) - IF (expl) t_control%stda_control%do_exchange = do_exchange - CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval) - t_control%stda_control%mn_alpha = fval - CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval) - t_control%stda_control%mn_beta = fval + CALL section_vals_get(stda_section, explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl) + IF (expl) t_control%stda_control%hfx_fraction = hfx + CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl) + IF (expl) t_control%stda_control%eps_td_filter = filter + CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl) + IF (expl) t_control%stda_control%do_ewald = do_ewald + CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl) + IF (expl) t_control%stda_control%do_exchange = do_exchange + CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval) + t_control%stda_control%mn_alpha = fval + CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval) + t_control%stda_control%mn_beta = fval + END IF CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval) t_control%stda_control%coulomb_sr_cut = fval CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval) diff --git a/src/qs_vxc_atom.F b/src/qs_vxc_atom.F index fdae5045cf..fa29fbf70a 100644 --- a/src/qs_vxc_atom.F +++ b/src/qs_vxc_atom.F @@ -774,8 +774,8 @@ CONTAINS REAL(KIND=dp), PARAMETER :: epsrho = 5.e-4_dp INTEGER :: bo(2), handle, iat, iatom, ikind, ir, & - istep, mepos, myfun, na, natom, nr, & - ns, nspins, nstep, num_pe + istep, mepos, myfun, na, natom, nf, & + nr, ns, nspins, nstep, num_pe INTEGER, DIMENSION(2, 3) :: bounds INTEGER, DIMENSION(:), POINTER :: atom_list LOGICAL :: donlcc, gradient_f, lsd, nlcc, paw_atom, & @@ -908,12 +908,6 @@ CONTAINS ALLOCATE (vtau_h(na, nr, nspins), vtau_s(na, nr, nspins)) END IF ! - ALLOCATE (fint_ss(nspins), fint_hh(nspins)) - DO ns = 1, nspins - ALLOCATE (fint_ss(ns)%r_coef(na, nr)) - ALLOCATE (fint_hh(ns)%r_coef(na, nr)) - END DO - ! ! NLCC: prepare rho and drho of the core charge for this KIND donlcc = .FALSE. IF (nlcc) THEN @@ -929,6 +923,17 @@ CONTAINS DO iat = bo(1), bo(2) iatom = atom_list(iat) + ! + NULLIFY (int_hh, int_ss) + rho0_atom => rho0_atom_set(iatom) + CALL get_rho_atom(rho_atom=rho0_atom, ga_Vlocal_gb_h=int_hh, ga_Vlocal_gb_s=int_ss) + ALLOCATE (fint_ss(nspins), fint_hh(nspins)) + DO ns = 1, nspins + nf = SIZE(int_ss(ns)%r_coef, 1) + ALLOCATE (fint_ss(ns)%r_coef(nf, nf)) + nf = SIZE(int_hh(ns)%r_coef, 1) + ALLOCATE (fint_hh(ns)%r_coef(nf, nf)) + END DO ! RHO0 rho0_h = 0.0_dp @@ -1053,6 +1058,12 @@ CONTAINS int_hh(ns)%r_coef(:, :) = int_hh(ns)%r_coef(:, :) + oeps2*bl(istep)*fint_hh(ns)%r_coef(:, :) END DO END DO + ! + DO ns = 1, nspins + DEALLOCATE (fint_ss(ns)%r_coef) + DEALLOCATE (fint_hh(ns)%r_coef) + END DO + DEALLOCATE (fint_ss, fint_hh) END DO ! iat @@ -1071,11 +1082,6 @@ CONTAINS DEALLOCATE (tau_h, tau_s, tau0_h, tau0_s, tau1_h, tau1_s) DEALLOCATE (vtau_h, vtau_s) END IF - DO ns = 1, nspins - DEALLOCATE (fint_ss(ns)%r_coef) - DEALLOCATE (fint_hh(ns)%r_coef) - END DO - DEALLOCATE (fint_ss, fint_hh) END DO ! ikind diff --git a/tests/QS/regtest-debug-6/TEST_FILES b/tests/QS/regtest-debug-6/TEST_FILES index b8b1d08b4a..51eed119a1 100644 --- a/tests/QS/regtest-debug-6/TEST_FILES +++ b/tests/QS/regtest-debug-6/TEST_FILES @@ -3,7 +3,19 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -#h2o_dip40.inp 86 1e-05 0.000000000000E+00 h2o_check1.inp 86 1e-08 0.908927636671E+00 h2o_check2.inp 82 1e-06 0.00000058 +# +h2o_dip40.inp 0 +h2o_dip41.inp 0 +#h2o_dip42.inp 0 +h2o_dip43.inp 0 +ch2o_dip44.inp 0 +#ch2o_dip45.inp 0 +h2o_xc_dip40.inp 0 +h2o_xc_dip41.inp 0 +#h2o_xc_dip42.inp 0 +h2o_xc_dip43.inp 0 +ch2o_xc_dip44.inp 0 +#ch2o_xc_dip45.inp 0 #EOF diff --git a/tests/QS/regtest-debug-6/ch2o_dip44.inp b/tests/QS/regtest-debug-6/ch2o_dip44.inp new file mode 100644 index 0000000000..559f4c9457 --- /dev/null +++ b/tests/QS/regtest-debug-6/ch2o_dip44.inp @@ -0,0 +1,100 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL sTDA + NSTATES 1 + MAX_ITER 50 + EV_SHIFT 6.0 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 5.0 5.0 5.0 + 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 + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/ch2o_dip45.inp b/tests/QS/regtest-debug-6/ch2o_dip45.inp new file mode 100644 index 0000000000..ec2208598b --- /dev/null +++ b/tests/QS/regtest-debug-6/ch2o_dip45.inp @@ -0,0 +1,104 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL FULL + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 400 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + DEBUG_FORCES T + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 0.895642 + C 0.000000 0.000000 -0.307326 + H 0.000000 0.947608 -0.895642 + H 0.000000 -0.947608 -0.895562 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp new file mode 100644 index 0000000000..bdd22144c1 --- /dev/null +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip44.inp @@ -0,0 +1,100 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL sTDA + NSTATES 1 + MAX_ITER 50 + EV_SHIFT 6.0 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GAPW_XC + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 5.0 5.0 5.0 + 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 + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp b/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp new file mode 100644 index 0000000000..262e42ef58 --- /dev/null +++ b/tests/QS/regtest-debug-6/ch2o_xc_dip45.inp @@ -0,0 +1,104 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL FULL + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 400 + &END MGRID + &QS + METHOD GAPW_XC + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + DEBUG_FORCES T + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 0.895642 + C 0.000000 0.000000 -0.307326 + H 0.000000 0.947608 -0.895642 + H 0.000000 -0.947608 -0.895562 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/h2o_dip40.inp b/tests/QS/regtest-debug-6/h2o_dip40.inp index b6c5abc43a..782b518fe8 100644 --- a/tests/QS/regtest-debug-6/h2o_dip40.inp +++ b/tests/QS/regtest-debug-6/h2o_dip40.inp @@ -2,11 +2,7 @@ METHOD Quickstep &PROPERTIES &TDDFPT - KERNEL FULL - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC + KERNEL NONE NSTATES 1 MAX_ITER 50 CONVERGENCE [eV] 1.0e-7 @@ -28,20 +24,21 @@ STATE 1 &END EXCITED_STATES &SCF - SCF_GUESS RESTART + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS + STEPSIZE 0.1 &END &OUTER_SCF MAX_SCF 20 EPS_SCF 1.0E-7 &END - MAX_SCF 10 + MAX_SCF 20 EPS_SCF 1.0E-7 &END SCF &XC - &XC_FUNCTIONAL PADE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &PRINT @@ -89,6 +86,7 @@ DEBUG_FORCES .FALSE. DEBUG_STRESS_TENSOR .FALSE. DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z DEBUG_POLARIZABILITY .FALSE. DE 0.001 &END diff --git a/tests/QS/regtest-debug-6/h2o_dip41.inp b/tests/QS/regtest-debug-6/h2o_dip41.inp index b62043fe0d..f9958818af 100644 --- a/tests/QS/regtest-debug-6/h2o_dip41.inp +++ b/tests/QS/regtest-debug-6/h2o_dip41.inp @@ -5,7 +5,11 @@ KERNEL FULL NSTATES 1 MAX_ITER 50 - CONVERGENCE [eV] 1.0e-7 + CONVERGENCE [eV] 1.0e-10 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END TDDFPT &END PROPERTIES &DFT @@ -24,20 +28,21 @@ STATE 1 &END EXCITED_STATES &SCF - SCF_GUESS RESTART + SCF_GUESS ATOMIC &OT - PRECONDITIONER FULL_SINGLE_INVERSE + PRECONDITIONER FULL_ALL MINIMIZER DIIS + STEPSIZE 0.1 &END &OUTER_SCF MAX_SCF 20 EPS_SCF 1.0E-7 &END - MAX_SCF 10 + MAX_SCF 20 EPS_SCF 1.0E-7 &END SCF &XC - &XC_FUNCTIONAL PADE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &PRINT @@ -85,8 +90,9 @@ DEBUG_FORCES .FALSE. DEBUG_STRESS_TENSOR .FALSE. DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z DEBUG_POLARIZABILITY .FALSE. - DE 0.001 + DE 0.002 &END diff --git a/tests/QS/regtest-debug-6/h2o_dip42.inp b/tests/QS/regtest-debug-6/h2o_dip42.inp new file mode 100644 index 0000000000..47d05cc73c --- /dev/null +++ b/tests/QS/regtest-debug-6/h2o_dip42.inp @@ -0,0 +1,99 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL FULL + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 400 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + DEBUG_FORCES T + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/h2o_dip43.inp b/tests/QS/regtest-debug-6/h2o_dip43.inp new file mode 100644 index 0000000000..b152ed43a2 --- /dev/null +++ b/tests/QS/regtest-debug-6/h2o_dip43.inp @@ -0,0 +1,95 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL sTDA + NSTATES 1 + MAX_ITER 50 + EV_SHIFT 6.0 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS XYZ + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip40.inp b/tests/QS/regtest-debug-6/h2o_xc_dip40.inp new file mode 100644 index 0000000000..90992f5e22 --- /dev/null +++ b/tests/QS/regtest-debug-6/h2o_xc_dip40.inp @@ -0,0 +1,94 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL NONE + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 400 + &END MGRID + &QS + METHOD GAPW_XC + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip41.inp b/tests/QS/regtest-debug-6/h2o_xc_dip41.inp new file mode 100644 index 0000000000..fe5bf37781 --- /dev/null +++ b/tests/QS/regtest-debug-6/h2o_xc_dip41.inp @@ -0,0 +1,98 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL FULL + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-10 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 400 + &END MGRID + &QS + METHOD GAPW_XC + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.002 +&END + + diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip42.inp b/tests/QS/regtest-debug-6/h2o_xc_dip42.inp new file mode 100644 index 0000000000..47d05cc73c --- /dev/null +++ b/tests/QS/regtest-debug-6/h2o_xc_dip42.inp @@ -0,0 +1,99 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL FULL + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 400 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + DEBUG_FORCES T + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS Z + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-debug-6/h2o_xc_dip43.inp b/tests/QS/regtest-debug-6/h2o_xc_dip43.inp new file mode 100644 index 0000000000..b152ed43a2 --- /dev/null +++ b/tests/QS/regtest-debug-6/h2o_xc_dip43.inp @@ -0,0 +1,95 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL sTDA + NSTATES 1 + MAX_ITER 50 + EV_SHIFT 6.0 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EFIELD + &END + &EXCITED_STATES T + STATE 1 + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &PRINT + &MOMENTS ON + PERIODIC .FALSE. + REFERENCE COM + &END + &END + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 4.0 4.0 4.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_dipole + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .FALSE. + DEBUG_STRESS_TENSOR .FALSE. + DEBUG_DIPOLE .TRUE. + CHECK_DIPOLE_DIRS XYZ + DEBUG_POLARIZABILITY .FALSE. + DE 0.001 +&END + + diff --git a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES new file mode 100644 index 0000000000..b2743becb6 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +#h2o_t01.inp 0 +#h2o_t02.inp 0 +#ch2o_t03.inp 0 +#EOF diff --git a/tests/QS/regtest-tddfpt-force-gapw/ch2o_t03.inp b/tests/QS/regtest-tddfpt-force-gapw/ch2o_t03.inp new file mode 100644 index 0000000000..b3f2bd3275 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/ch2o_t03.inp @@ -0,0 +1,91 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL sTDA + NSTATES 1 + MAX_ITER 50 + EV_SHIFT 6.0 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EXCITED_STATES T + STATE 1 + DEBUG_FORCES T + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 5.0 5.0 5.0 + 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 + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + CHECK_ATOM_FORCE 1 z + STOP_ON_MISMATCH T +&END + + diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp new file mode 100644 index 0000000000..87225d7db9 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t01.inp @@ -0,0 +1,85 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL NONE + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-7 + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EXCITED_STATES T + STATE 1 + DEBUG_FORCES T + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 8.0 8.0 8.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + CHECK_ATOM_FORCE 1 z + STOP_ON_MISMATCH T +&END + + diff --git a/tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp b/tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp new file mode 100644 index 0000000000..9353da0d7c --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/h2o_t02.inp @@ -0,0 +1,89 @@ +&FORCE_EVAL + METHOD Quickstep + &PROPERTIES + &TDDFPT + KERNEL FULL + NSTATES 1 + MAX_ITER 50 + CONVERGENCE [eV] 1.0e-7 + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END TDDFPT + &END PROPERTIES + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 200 + &END MGRID + &QS + METHOD GAPW + EPS_DEFAULT 1.E-14 + &END QS + &EXCITED_STATES T + STATE 1 + DEBUG_FORCES T + &END EXCITED_STATES + &SCF + SCF_GUESS ATOMIC + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + STEPSIZE 0.1 + &END + &OUTER_SCF + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END + MAX_SCF 20 + EPS_SCF 1.0E-7 + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 8.0 8.0 8.0 + PERIODIC NONE + &END + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &TOPOLOGY + &CENTER_COORDINATES + &END + &END + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT td_force + RUN_TYPE DEBUG +&END GLOBAL + +&DEBUG + DEBUG_FORCES .TRUE. + DEBUG_STRESS_TENSOR .FALSE. + CHECK_ATOM_FORCE 1 z + STOP_ON_MISMATCH T +&END + + diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index c8ca474423..5ea30318b8 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -337,3 +337,4 @@ Fist/regtest-16 QS/regtest-rtp-4 QS/regtest-rtp-5 DFTB/regtest-vdw +QS/regtest-tddfpt-force-gapw