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Searched refs:matrix_vxc (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_ks_types.F157 matrix_vxc, & component
349 matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, matrix_ks_aux_fit, & argument
375 matrix_vxc, matrix_ks_aux_fit, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, & local
442 IF (PRESENT(matrix_vxc)) matrix_vxc => get_1d_pointer(ks_env%matrix_vxc)
450 IF (PRESENT(matrix_vxc_kp)) matrix_vxc_kp => get_2d_pointer(ks_env%matrix_vxc)
606 … matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, matrix_ks_aux_fit, matrix_ks_aux_fit_im, & argument
626 matrix_vxc, matrix_ks_aux_fit, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, & local
668 IF (PRESENT(matrix_vxc)) CALL set_1d_pointer(ks_env%matrix_vxc, matrix_vxc)
669 IF (PRESENT(matrix_vxc_kp)) CALL set_2d_pointer(ks_env%matrix_vxc, matrix_vxc_kp)
788 CALL kpoint_transitional_release(ks_env%matrix_vxc)
H A Drpa_rse.F522 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc local
533 NULLIFY (matrix_vxc, v_rspace, tau_rspace, input, xc_section, ks_env, &
535 CALL get_qs_env(qs_env, matrix_vxc=matrix_vxc, input=input, ks_env=ks_env, rho=rho)
542 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace, matrix_vxc=matrix_vxc)
545 CALL copy_dbcsr_to_fm(matrix=matrix_vxc(1)%matrix, fm=fm_XC_ao)
564 CALL copy_dbcsr_to_fm(matrix=matrix_vxc(2)%matrix, fm=fm_XC_ao)
577 DO i = 1, SIZE(matrix_vxc)
578 CALL dbcsr_release(matrix_vxc(i)%matrix)
579 DEALLOCATE (matrix_vxc(i)%matrix)
581 DEALLOCATE (matrix_vxc)
H A Dqs_ks_utils.F1124 SUBROUTINE compute_matrix_vxc(qs_env, v_rspace, matrix_vxc) argument
1127 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc local
1140 IF (ASSOCIATED(matrix_vxc)) THEN
1141 CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1144 ALLOCATE (matrix_vxc(SIZE(matrix_ks)))
1146 NULLIFY (matrix_vxc(ispin)%matrix)
1147 CALL dbcsr_init_p(matrix_vxc(ispin)%matrix)
1148 CALL dbcsr_copy(matrix_vxc(ispin)%matrix, matrix_ks(ispin)%matrix, &
1150 CALL dbcsr_set(matrix_vxc(ispin)%matrix, 0.0_dp)
1158 hmat=matrix_vxc(ispin), &
[all …]
H A Dqs_ks_methods.F226 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, matrix_vxc, mo_derivs local
258 matrix_vxc, vee, rho_nlcc, ks_env, &
273 matrix_vxc=matrix_vxc, &
597 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
598 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
H A Dqs_active_space_methods.F776 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc local
809 NULLIFY (matrix_vxc)
810 CALL get_qs_env(qs_env, matrix_vxc=matrix_vxc)
811 IF (ASSOCIATED(matrix_vxc)) THEN
816 CALL subspace_operator(mo_coeff, nmo, matrix_vxc(is)%matrix, vxcmat)
H A Dqs_environment_types.F496 matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, & argument
544 matrix_vxc local
765 matrix_vxc=matrix_vxc, &
H A Dqs_scf_post_gpw.F1788 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_vxc, rho_ao local
1812 dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, vee)
2385 CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
2386 CPASSERT(ASSOCIATED(matrix_vxc))
2393 CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_ks_types.F157 matrix_vxc, & component
349 matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, matrix_ks_aux_fit, & argument
375 matrix_vxc, matrix_ks_aux_fit, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, & local
442 IF (PRESENT(matrix_vxc)) matrix_vxc => get_1d_pointer(ks_env%matrix_vxc)
450 IF (PRESENT(matrix_vxc_kp)) matrix_vxc_kp => get_2d_pointer(ks_env%matrix_vxc)
606 … matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, matrix_ks_aux_fit, matrix_ks_aux_fit_im, & argument
626 matrix_vxc, matrix_ks_aux_fit, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, & local
668 IF (PRESENT(matrix_vxc)) CALL set_1d_pointer(ks_env%matrix_vxc, matrix_vxc)
669 IF (PRESENT(matrix_vxc_kp)) CALL set_2d_pointer(ks_env%matrix_vxc, matrix_vxc_kp)
788 CALL kpoint_transitional_release(ks_env%matrix_vxc)
H A Drpa_rse.F522 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc local
533 NULLIFY (matrix_vxc, v_rspace, tau_rspace, input, xc_section, ks_env, &
535 CALL get_qs_env(qs_env, matrix_vxc=matrix_vxc, input=input, ks_env=ks_env, rho=rho)
542 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace, matrix_vxc=matrix_vxc)
545 CALL copy_dbcsr_to_fm(matrix=matrix_vxc(1)%matrix, fm=fm_XC_ao)
564 CALL copy_dbcsr_to_fm(matrix=matrix_vxc(2)%matrix, fm=fm_XC_ao)
577 DO i = 1, SIZE(matrix_vxc)
578 CALL dbcsr_release(matrix_vxc(i)%matrix)
579 DEALLOCATE (matrix_vxc(i)%matrix)
581 DEALLOCATE (matrix_vxc)
H A Dqs_ks_utils.F1130 SUBROUTINE compute_matrix_vxc(qs_env, v_rspace, matrix_vxc) argument
1133 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc local
1146 IF (ASSOCIATED(matrix_vxc)) THEN
1147 CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1150 ALLOCATE (matrix_vxc(SIZE(matrix_ks)))
1152 NULLIFY (matrix_vxc(ispin)%matrix)
1153 CALL dbcsr_init_p(matrix_vxc(ispin)%matrix)
1154 CALL dbcsr_copy(matrix_vxc(ispin)%matrix, matrix_ks(ispin)%matrix, &
1156 CALL dbcsr_set(matrix_vxc(ispin)%matrix, 0.0_dp)
1164 hmat=matrix_vxc(ispin), &
[all …]
H A Dqs_ks_methods.F229 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, matrix_vxc, mo_derivs local
262 v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, vee, rho_nlcc, &
277 matrix_vxc=matrix_vxc, &
612 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
613 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
H A Dqs_active_space_methods.F776 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc local
809 NULLIFY (matrix_vxc)
810 CALL get_qs_env(qs_env, matrix_vxc=matrix_vxc)
811 IF (ASSOCIATED(matrix_vxc)) THEN
816 CALL subspace_operator(mo_coeff, nmo, matrix_vxc(is)%matrix, vxcmat)
H A Dqs_environment_types.F508 matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, & argument
556 matrix_vxc local
785 matrix_vxc=matrix_vxc, &
H A Dqs_scf_post_gpw.F1844 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_vxc, rho_ao local
1868 dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, vee)
2441 CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
2442 CPASSERT(ASSOCIATED(matrix_vxc))
2449 CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &