/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_ks_types.F | 157 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)
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H A D | rpa_rse.F | 522 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)
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H A D | qs_ks_utils.F | 1124 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 …]
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H A D | qs_ks_methods.F | 226 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)
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H A D | qs_active_space_methods.F | 776 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)
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H A D | qs_environment_types.F | 496 matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, & argument 544 matrix_vxc local 765 matrix_vxc=matrix_vxc, &
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H A D | qs_scf_post_gpw.F | 1788 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, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_ks_types.F | 157 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)
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H A D | rpa_rse.F | 522 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)
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H A D | qs_ks_utils.F | 1130 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 …]
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H A D | qs_ks_methods.F | 229 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)
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H A D | qs_active_space_methods.F | 776 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)
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H A D | qs_environment_types.F | 508 matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, & argument 556 matrix_vxc local 785 matrix_vxc=matrix_vxc, &
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H A D | qs_scf_post_gpw.F | 1844 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, &
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