| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tddfpt2_utils.F | 133 ALLOCATE (gs_mos(nspins))
170 CALL tddfpt_init_ground_state_mos(gs_mos=gs_mos(ispin), mo_set=mos(ispin)%mo_set, &
277 NULLIFY (gs_mos%mos_occ, gs_mos%mos_virt, gs_mos%evals_occ_matrix)
520 nspins = SIZE(gs_mos)
635 nspins = SIZE(gs_mos)
678 n_spins = SIZE(gs_mos)
765 gs_mos(ispin)%evals_virt(:) = gs_mos(ispin)%evals_virt(:) + ev_shift
779 gs_mos(1)%evals_virt(:) = gs_mos(1)%evals_virt(:) + ev_shift
782 gs_mos(2)%evals_virt(1:nos) = gs_mos(2)%evals_virt(1:nos) + eos_shift
787 gs_mos(1)%evals_virt(1:nos) = gs_mos(1)%evals_virt(1:nos) + eos_shift
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| H A D | qs_tddfpt2_methods.F | 157 NULLIFY (gs_mos)
158 CALL tddfpt_init_mos(qs_env, gs_mos)
171 nspins = SIZE(gs_mos)
174 mult = ABS(SIZE(gs_mos(1)%evals_occ) - SIZE(gs_mos(2)%evals_occ)) + 1
188 evects(ispin, 1)%matrix => gs_mos(ispin)%mos_occ
241 DO ispin = 1, SIZE(gs_mos)
271 nstates_read = tddfpt_read_restart(evects=evects, evals=evals, gs_mos=gs_mos, &
285 CALL tddfpt_guess_vectors(evects=evects, evals=evals, gs_mos=gs_mos, log_unit=log_unit)
310 … conv = tddfpt_davidson_solver(evects=evects, evals=evals, S_evects=S_evects, gs_mos=gs_mos, &
338 CALL tddfpt_write_restart(evects=evects, evals=evals, gs_mos=gs_mos, &
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| H A D | qs_tddfpt2_restart.F | 63 SUBROUTINE tddfpt_write_restart(evects, evals, gs_mos, logger, tddfpt_print_section) argument
67 INTENT(in) :: gs_mos local
90 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
93 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
117 CALL cp_fm_column_scale(evects(ispin, istate)%matrix, gs_mos(ispin)%phases_occ)
121 CALL cp_fm_column_scale(evects(ispin, istate)%matrix, gs_mos(ispin)%phases_occ)
148 …FUNCTION tddfpt_read_restart(evects, evals, gs_mos, logger, tddfpt_section, tddfpt_print_section, &
153 INTENT(in) :: gs_mos local
208 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
211 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
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| H A D | qs_tddfpt2_properties.F | 159 INTENT(in) :: gs_mos local
190 nspins = SIZE(gs_mos)
193 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
194 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
215 gs_mos(ispin)%mos_virt, &
420 gs_mos(ispin)%mos_occ, &
634 INTENT(in) :: gs_mos local
672 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
673 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
704 gs_mos(ispin)%mos_virt, &
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| H A D | qs_tddfpt2_eigensolver.F | 309 INTENT(in) :: gs_mos local
347 CPASSERT(SIZE(gs_mos) == nspins)
351 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
390 gs_mos=gs_mos, matrix_ks=matrix_ks)
393 … CALL tddfpt_apply_hfx(Aop_evects=Aop_evects, evects=evects, gs_mos=gs_mos, do_admm=do_admm, &
554 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
678 nspins = SIZE(gs_mos)
680 nstates_total = tddfpt_total_number_of_states(gs_mos)
739 gs_mos=gs_mos, tddfpt_control=tddfpt_control, &
751 CALL tddfpt_write_restart(evects=evects, evals=evals_last(1:nstates), gs_mos=gs_mos, &
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| H A D | qs_tddfpt2_types.F | 253 INTENT(in) :: gs_mos local
286 nspins = SIZE(gs_mos)
291 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
292 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
326 gs_mos(ispin)%mos_occ, 0.0_dp, work_matrices%S_C0_C0T(ispin)%matrix)
476 SUBROUTINE stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env) argument
479 INTENT(in) :: gs_mos local
500 nspins = SIZE(gs_mos)
505 nmo_occ(ispin) = SIZE(gs_mos(ispin)%evals_occ)
506 nmo_virt(ispin) = SIZE(gs_mos(ispin)%evals_virt)
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| H A D | qs_tddfpt2_operators.F | 85 SUBROUTINE tddfpt_apply_energy_diff(Aop_evects, evects, S_evects, gs_mos, matrix_ks) argument
88 INTENT(in) :: gs_mos local
115 IF (ASSOCIATED(gs_mos(ispin)%evals_occ_matrix)) THEN
118 S_evects(ispin, ivect)%matrix, gs_mos(ispin)%evals_occ_matrix, &
122 CALL cp_fm_column_scale(hevec, gs_mos(ispin)%evals_occ)
506 SUBROUTINE tddfpt_apply_hfx(Aop_evects, evects, gs_mos, do_admm, qs_env, & argument
510 INTENT(in) :: gs_mos local
536 CALL cp_fm_get_info(gs_mos(1)%mos_occ, nrow_global=nao)
550 CALL cp_gemm('N', 'T', nao, nao, nactive(ispin), 0.5_dp, gs_mos(ispin)%mos_occ, &
553 gs_mos(ispin)%mos_occ, 1.0_dp, wfm_rho_orb)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tddfpt2_methods.F | 395 ALLOCATE (gs_mos(nspins))
453 mult = ABS(SIZE(gs_mos(1)%evals_occ) - SIZE(gs_mos(2)%evals_occ)) + 1
517 nstates_read = tddfpt_read_restart(evects=evects, evals=evals, gs_mos=gs_mos, &
530 CALL tddfpt_guess_vectors(evects=evects, evals=evals, gs_mos=gs_mos, log_unit=log_unit)
577 CALL tddfpt_write_restart(evects=evects, evals=evals, gs_mos=gs_mos, &
633 DEALLOCATE (gs_mos)
679 nspins = SIZE(gs_mos)
1163 NULLIFY (gs_mos%mos_occ, gs_mos%mos_virt)
1377 nspins = SIZE(gs_mos)
2640 nspins = SIZE(gs_mos)
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