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Searched refs:dipmat (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_period_efield_types.F35 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)
H A Dqs_efield_local.F120 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 …]
H A Dec_efield_local.F117 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, &
H A Dqs_linres_op.F854 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)
H A Dxas_tdp_types.F190 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)
H A Dxas_tdp_methods.F784 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 …]
H A Dxas_tdp_utils.F2723 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, &
H A Denergy_corrections.F1882 ec_env%efield%dipmat(idir)%matrix, tmp)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_period_efield_types.F35 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)
H A Dqs_efield_local.F120 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 …]
H A Dqs_linres_op.F854 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)
H A Dxas_tdp_types.F189 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)
H A Dxas_tdp_methods.F784 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 …]
H A Dxas_tdp_utils.F3740 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, &
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/
H A Dcasida.h96 std::vector< std::vector<arma::mat> > dipmat; variable
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/
H A Dcasida.h96 std::vector< std::vector<arma::mat> > dipmat; variable