/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_tddfpt2_methods.F | 144 tddfpt_control => dft_control%tddfpt2_control 178 IF (tddfpt_control%rks_triplets) THEN 200 nstates = tddfpt_control%nstates 248 nstates = tddfpt_control%nstates 270 IF (tddfpt_control%is_restart) THEN 291 niters = tddfpt_control%niters 311 do_hfx=do_hfx, tddfpt_control=tddfpt_control, & 346 IF (conv <= tddfpt_control%conv) THEN 446 tddfpt_control => dft_control%tddfpt2_control 451 IF (tddfpt_control%nstates <= 0) THEN [all …]
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H A D | cp_control_types.F | 792 NULLIFY (dft_control%tddfpt_control) 953 CPASSERT(.NOT. ASSOCIATED(tddfpt_control)) 954 ALLOCATE (tddfpt_control) 955 NULLIFY (tddfpt_control%lumos) 956 NULLIFY (tddfpt_control%lumos_eigenvalues) 973 IF (ASSOCIATED(tddfpt_control)) THEN 983 DEALLOCATE (tddfpt_control%lumos) 988 DEALLOCATE (tddfpt_control) 1009 ALLOCATE (tddfpt_control) 1030 IF (ASSOCIATED(tddfpt_control)) THEN [all …]
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H A D | qs_tddfpt_eigensolver.F | 92 n_ev = dft_control%tddfpt_control%n_ev 100 do_kernel_save = dft_control%tddfpt_control%do_kernel 101 dft_control%tddfpt_control%do_kernel = .FALSE. 106 IF (ASSOCIATED(dft_control%tddfpt_control%lumos)) THEN 119 dft_control%tddfpt_control%do_kernel = do_kernel_save 212 tddfpt_control => dft_control%tddfpt_control 214 n_ev = tddfpt_control%n_ev 228 max_kv = tddfpt_control%max_kv 299 IF (tddfpt_control%invert_S) THEN 324 IF (tddfpt_control%invert_S) THEN [all …]
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H A D | qs_tddfpt2_subgroups.F | 186 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local 195 tddfpt_control => dft_control%tddfpt2_control 202 …sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_… 272 IF (tddfpt_control%mgrid_is_explicit) & 294 IF (tddfpt_control%mgrid_is_explicit) & 411 SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved) argument 436 qs_control%cutoff = tddfpt_control%mgrid_cutoff 438 qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff 440 ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids)) 441 ngrids = tddfpt_control%mgrid_ngrids [all …]
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H A D | qs_tddfpt_utils.F | 120 IF (dft_control%tddfpt_control%invert_S) THEN 172 TYPE(tddfpt_control_type), POINTER :: tddfpt_control local 179 tddfpt_control => dft_control%tddfpt_control 183 IF (.NOT. ASSOCIATED(tddfpt_control%lumos)) THEN 198 n_lumos = tddfpt_control%lumos(spin)%matrix%matrix_struct%ncol_global 206 evd = tddfpt_control%lumos_eigenvalues(1, spin) - orbital_eigenvalues(n_orbits) 218 evd = tddfpt_control%lumos_eigenvalues(vo, spin) - orbital_eigenvalues(oo) 240 CALL cp_fm_get_submatrix(tddfpt_control%lumos(spin)%matrix, lumos, & 308 t_control = dft_control%tddfpt_control
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H A D | qs_tddfpt2_eigensolver.F | 310 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local 339 is_rks_triplets = tddfpt_control%rks_triplets 365 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN 370 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN 650 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local 679 nstates = tddfpt_control%nstates 691 max_krylov_vects = tddfpt_control%nkvs 739 gs_mos=gs_mos, tddfpt_control=tddfpt_control, & 759 IF (iter >= tddfpt_control%niters) nvects_new = 0 761 IF (conv > tddfpt_control%conv .AND. nvects_new > 0) THEN [all …]
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H A D | qs_tddfpt2_utils.F | 122 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local 128 tddfpt_control => dft_control%tddfpt2_control 150 nmo_virt = tddfpt_control%nlumo - nmo_virt 171 nlumo=tddfpt_control%nlumo, & 516 tddfpt_control => dft_control%tddfpt2_control 522 IF (tddfpt_control%oe_corr /= oe_none) THEN 566 IF (tddfpt_control%oe_corr == oe_saop .OR. & 567 tddfpt_control%oe_corr == oe_lb .OR. & 568 tddfpt_control%oe_corr == oe_gllb) THEN 573 ELSE IF (tddfpt_control%oe_corr == oe_shift) THEN [all …]
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H A D | qs_tddfpt2_stda_utils.F | 99 SUBROUTINE stda_init_matrices(qs_env, stda_kernel, sub_env, work, tddfpt_control) argument 105 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local 120 do_coulomb = .NOT. tddfpt_control%rks_triplets 130 IF (tddfpt_control%stda_control%do_ewald) THEN
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H A D | qs_tddfpt_types.F | 78 n_ev = dft_control%tddfpt_control%n_ev
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H A D | qs_tddfpt2_properties.F | 154 SUBROUTINE tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env) argument 157 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local 224 SELECT CASE (tddfpt_control%dipole_form) 397 reference=tddfpt_control%dipole_reference, & 398 ref_point=tddfpt_control%dipole_ref_point)
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H A D | qs_scf_post_gpw.F | 604 ALLOCATE (dft_control%tddfpt_control%lumos_eigenvalues(nlumos, dft_control%nspins)) 606 dft_control%tddfpt_control%lumos_eigenvalues(1:nlumos, ispin) = & 609 dft_control%tddfpt_control%lumos => unoccupied_orbs
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H A D | qs_environment.F | 596 CALL read_tddfpt_control(dft_control%tddfpt_control, dft_section)
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H A D | cp_control_utils.F | 366 CALL tddfpt_control_create(dft_control%tddfpt_control)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | cp_control_types.F | 764 NULLIFY (dft_control%tddfpt_control) 925 CPASSERT(.NOT. ASSOCIATED(tddfpt_control)) 926 ALLOCATE (tddfpt_control) 927 NULLIFY (tddfpt_control%lumos) 928 NULLIFY (tddfpt_control%lumos_eigenvalues) 945 IF (ASSOCIATED(tddfpt_control)) THEN 955 DEALLOCATE (tddfpt_control%lumos) 960 DEALLOCATE (tddfpt_control) 981 ALLOCATE (tddfpt_control) 1002 IF (ASSOCIATED(tddfpt_control)) THEN [all …]
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H A D | qs_tddfpt_eigensolver.F | 92 n_ev = dft_control%tddfpt_control%n_ev 100 do_kernel_save = dft_control%tddfpt_control%do_kernel 101 dft_control%tddfpt_control%do_kernel = .FALSE. 106 IF (ASSOCIATED(dft_control%tddfpt_control%lumos)) THEN 119 dft_control%tddfpt_control%do_kernel = do_kernel_save 212 tddfpt_control => dft_control%tddfpt_control 214 n_ev = tddfpt_control%n_ev 228 max_kv = tddfpt_control%max_kv 299 IF (tddfpt_control%invert_S) THEN 324 IF (tddfpt_control%invert_S) THEN [all …]
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H A D | qs_tddfpt2_subgroups.F | 182 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local 191 tddfpt_control => dft_control%tddfpt2_control 197 …sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_… 266 IF (tddfpt_control%mgrid_is_explicit) & 285 IF (tddfpt_control%mgrid_is_explicit) & 388 SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved) argument 413 qs_control%cutoff = tddfpt_control%mgrid_cutoff 415 qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff 417 ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids)) 418 ngrids = tddfpt_control%mgrid_ngrids [all …]
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H A D | qs_tddfpt_utils.F | 120 IF (dft_control%tddfpt_control%invert_S) THEN 172 TYPE(tddfpt_control_type), POINTER :: tddfpt_control local 179 tddfpt_control => dft_control%tddfpt_control 183 IF (.NOT. ASSOCIATED(tddfpt_control%lumos)) THEN 198 n_lumos = tddfpt_control%lumos(spin)%matrix%matrix_struct%ncol_global 206 evd = tddfpt_control%lumos_eigenvalues(1, spin) - orbital_eigenvalues(n_orbits) 218 evd = tddfpt_control%lumos_eigenvalues(vo, spin) - orbital_eigenvalues(oo) 240 CALL cp_fm_get_submatrix(tddfpt_control%lumos(spin)%matrix, lumos, & 308 t_control = dft_control%tddfpt_control
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H A D | qs_tddfpt2_methods.F | 350 IF (tddfpt_control%nstates <= 0) THEN 390 tddfpt_control%rks_triplets = .FALSE. 457 IF (tddfpt_control%rks_triplets) THEN 473 nstates = tddfpt_control%nstates 516 IF (tddfpt_control%is_restart) THEN 536 niters = tddfpt_control%niters 552 … do_hfx=do_hfx, tddfpt_control=tddfpt_control, qs_env=qs_env, & 585 IF (conv <= tddfpt_control%conv) THEN 2641 nstates = tddfpt_control%nstates 2653 max_krylov_vects = tddfpt_control%nkvs [all …]
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H A D | qs_tddfpt_types.F | 78 n_ev = dft_control%tddfpt_control%n_ev
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H A D | hartree_local_methods.F | 300 IF (nspins == 1 .AND. dft_control%tddfpt_control%res_etype /= tddfpt_singlet) RETURN
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H A D | qs_rho0_ggrid.F | 436 IF (nspins == 1 .AND. dft_control%tddfpt_control%res_etype /= tddfpt_singlet) RETURN
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H A D | qs_scf_post_gpw.F | 602 ALLOCATE (dft_control%tddfpt_control%lumos_eigenvalues(nlumos, dft_control%nspins)) 604 dft_control%tddfpt_control%lumos_eigenvalues(1:nlumos, ispin) = & 607 dft_control%tddfpt_control%lumos => unoccupied_orbs
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H A D | qs_environment.F | 576 CALL read_tddfpt_control(dft_control%tddfpt_control, dft_section)
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H A D | cp_control_utils.F | 347 CALL tddfpt_control_create(dft_control%tddfpt_control)
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