/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_period_efield_types.F | 35 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat component 67 NULLIFY (efield%dipmat) 81 SUBROUTINE set_efield_matrices(efield, sinmat, cosmat, dipmat) argument 85 POINTER :: sinmat, cosmat, dipmat local 92 IF (PRESENT(dipmat)) efield%dipmat => dipmat 111 IF (ASSOCIATED(efield%dipmat)) THEN 112 CALL dbcsr_deallocate_matrix_set(efield%dipmat)
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H A D | qs_efield_local.F | 120 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s local 131 ALLOCATE (dipmat(3)) 133 ALLOCATE (dipmat(i)%matrix) 134 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'DIP MAT') 135 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp) 137 CALL build_local_moment_matrix(qs_env, dipmat, 1, rpoint) 138 CALL set_efield_matrices(efield=efield, dipmat=dipmat) 176 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks, matrix_p local 227 dipmat => efield%dipmat 233 CALL dbcsr_dot(matrix_p(ispin)%matrix, dipmat(idir)%matrix, tmp) [all …]
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H A D | ec_efield_local.F | 117 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s local 127 ALLOCATE (dipmat(3)) 129 ALLOCATE (dipmat(i)%matrix) 130 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'DIP MAT') 131 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp) 133 CALL build_local_moment_matrix(qs_env, dipmat, 1, rpoint, basis_type="HARRIS") 134 CALL set_efield_matrices(efield=efield, dipmat=dipmat) 173 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks local 228 dipmat => efield%dipmat 231 CALL dbcsr_add(matrix_ks(ispin)%matrix, dipmat(idir)%matrix, &
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H A D | qs_linres_op.F | 854 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s local 876 ALLOCATE (dipmat(3)) 878 ALLOCATE (dipmat(i)%matrix) 879 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'dipole') 880 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp) 882 CALL build_local_moment_matrix(qs_env, dipmat, 1) 888 CALL cp_dbcsr_sm_fm_multiply(dipmat(i)%matrix, mo_coeff, & 894 CALL dbcsr_deallocate_matrix(dipmat(i)%matrix) 896 DEALLOCATE (dipmat)
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H A D | xas_tdp_types.F | 190 POINTER :: dipmat component 671 NULLIFY (xas_tdp_env%dipmat) 737 IF (ASSOCIATED(xas_tdp_env%dipmat)) THEN 738 DO i = 1, SIZE(xas_tdp_env%dipmat) 739 CALL dbcsr_release_p(xas_tdp_env%dipmat(i)%matrix) 741 DEALLOCATE (xas_tdp_env%dipmat)
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H A D | xas_tdp_methods.F | 784 ALLOCATE (xas_tdp_env%dipmat(3)) 786 ALLOCATE (xas_tdp_env%dipmat(i)%matrix) 787 … CALL dbcsr_copy(xas_tdp_env%dipmat(i)%matrix, matrix_s(1)%matrix, name="XAS TDP dipole matrix") 788 CALL dbcsr_set(xas_tdp_env%dipmat(i)%matrix, 0.0_dp) 804 CALL p_xyz_ao(xas_tdp_env%dipmat, qs_env, minimum_image=.TRUE.) 1858 CALL dbcsr_set(xas_tdp_env%dipmat(i)%matrix, 0.0_dp) 1859 work(i)%matrix => xas_tdp_env%dipmat(i)%matrix 1910 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat local 1912 NULLIFY (dipmat, col_work, mat_work, col_struct, mat_struct, para_env, blacs_env, lr_coeffs) 1938 dipmat => xas_tdp_env%dipmat [all …]
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H A D | xas_tdp_utils.F | 2723 CALL get_os_amew_op(amew_dip, xas_tdp_env%dipmat, gs_coeffs, dbcsr_soc_package, & 2726 CALL get_rcs_amew_op(amew_dip, xas_tdp_env%dipmat, dbcsr_soc_package, donor_state, &
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H A D | energy_corrections.F | 1882 ec_env%efield%dipmat(idir)%matrix, tmp)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_period_efield_types.F | 35 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat component 67 NULLIFY (efield%dipmat) 81 SUBROUTINE set_efield_matrices(efield, sinmat, cosmat, dipmat) argument 85 POINTER :: sinmat, cosmat, dipmat local 92 IF (PRESENT(dipmat)) efield%dipmat => dipmat 111 IF (ASSOCIATED(efield%dipmat)) THEN 112 CALL dbcsr_deallocate_matrix_set(efield%dipmat)
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H A D | qs_efield_local.F | 120 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s local 131 ALLOCATE (dipmat(3)) 133 ALLOCATE (dipmat(i)%matrix) 134 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'DIP MAT') 135 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp) 137 CALL build_local_moment_matrix(qs_env, dipmat, 1, rpoint) 138 CALL set_efield_matrices(efield=efield, dipmat=dipmat) 176 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks, matrix_p local 227 dipmat => efield%dipmat 233 CALL dbcsr_dot(matrix_p(ispin)%matrix, dipmat(idir)%matrix, tmp) [all …]
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H A D | qs_linres_op.F | 854 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s local 876 ALLOCATE (dipmat(3)) 878 ALLOCATE (dipmat(i)%matrix) 879 CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'dipole') 880 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp) 882 CALL build_local_moment_matrix(qs_env, dipmat, 1) 888 CALL cp_dbcsr_sm_fm_multiply(dipmat(i)%matrix, mo_coeff, & 894 CALL dbcsr_deallocate_matrix(dipmat(i)%matrix) 896 DEALLOCATE (dipmat)
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H A D | xas_tdp_types.F | 189 POINTER :: dipmat component 658 NULLIFY (xas_tdp_env%dipmat) 724 IF (ASSOCIATED(xas_tdp_env%dipmat)) THEN 725 DO i = 1, SIZE(xas_tdp_env%dipmat) 726 CALL dbcsr_release_p(xas_tdp_env%dipmat(i)%matrix) 728 DEALLOCATE (xas_tdp_env%dipmat)
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H A D | xas_tdp_methods.F | 784 ALLOCATE (xas_tdp_env%dipmat(3)) 786 ALLOCATE (xas_tdp_env%dipmat(i)%matrix) 787 … CALL dbcsr_copy(xas_tdp_env%dipmat(i)%matrix, matrix_s(1)%matrix, name="XAS TDP dipole matrix") 788 CALL dbcsr_set(xas_tdp_env%dipmat(i)%matrix, 0.0_dp) 804 CALL p_xyz_ao(xas_tdp_env%dipmat, qs_env, minimum_image=.TRUE.) 1862 CALL dbcsr_set(xas_tdp_env%dipmat(i)%matrix, 0.0_dp) 1863 work(i)%matrix => xas_tdp_env%dipmat(i)%matrix 1914 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat local 1916 NULLIFY (dipmat, col_work, mat_work, col_struct, mat_struct, para_env, blacs_env, lr_coeffs) 1942 dipmat => xas_tdp_env%dipmat [all …]
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H A D | xas_tdp_utils.F | 3740 CALL get_os_amew_op(amew_dip, xas_tdp_env%dipmat, gs_coeffs, dbcsr_soc_package, & 3743 CALL get_rcs_amew_op(amew_dip, xas_tdp_env%dipmat, dbcsr_soc_package, donor_state, &
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/ |
H A D | casida.h | 96 std::vector< std::vector<arma::mat> > dipmat; variable
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/ |
H A D | casida.h | 96 std::vector< std::vector<arma::mat> > dipmat; variable
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