| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mao_basis.F | 96 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_q, matrix_smm, matrix_smo local
209 NULLIFY (matrix_smm, matrix_smo)
213 CALL build_overlap_matrix_simple(ks_env, matrix_smo, &
232 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt…
277 IF (ASSOCIATED(matrix_smo)) CALL dbcsr_deallocate_matrix_set(matrix_smo)
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| H A D | mao_methods.F | 710 SUBROUTINE mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, & argument
715 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_smm, matrix_smo local
761 CALL dbcsr_create(tmat, template=matrix_smo(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
765 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smo(1)%matrix, matrix_p(ispin, 1)%matrix, &
767 CALL dbcsr_multiply("N", "T", 1.0_dp, tmat, matrix_smo(1)%matrix, &
791 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smo(1)%matrix, pmat, &
793 CALL dbcsr_multiply("N", "T", 1.0_dp, tmat, matrix_smo(1)%matrix, &
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| H A D | mao_wfn_analysis.F | 115 matrix_q, matrix_smm, matrix_smo local
181 NULLIFY (matrix_smm, matrix_smo)
185 CALL build_overlap_matrix_simple(ks_env, matrix_smo, &
195 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt…
198 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt…
639 CALL dbcsr_get_block_p(matrix=matrix_smo(1)%matrix, row=ia, col=ib, &
858 IF (ASSOCIATED(matrix_smo)) CALL dbcsr_deallocate_matrix_set(matrix_smo)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mao_basis.F | 96 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_q, matrix_smm, matrix_smo local
209 NULLIFY (matrix_smm, matrix_smo)
213 CALL build_overlap_matrix_simple(ks_env, matrix_smo, &
232 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt…
287 IF (ASSOCIATED(matrix_smo)) CALL dbcsr_deallocate_matrix_set(matrix_smo)
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| H A D | mao_methods.F | 710 SUBROUTINE mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, & argument
715 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_smm, matrix_smo local
761 CALL dbcsr_create(tmat, template=matrix_smo(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
765 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smo(1)%matrix, matrix_p(ispin, 1)%matrix, &
767 CALL dbcsr_multiply("N", "T", 1.0_dp, tmat, matrix_smo(1)%matrix, &
791 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smo(1)%matrix, pmat, &
793 CALL dbcsr_multiply("N", "T", 1.0_dp, tmat, matrix_smo(1)%matrix, &
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| H A D | mao_wfn_analysis.F | 115 matrix_q, matrix_smm, matrix_smo local
181 NULLIFY (matrix_smm, matrix_smo)
185 CALL build_overlap_matrix_simple(ks_env, matrix_smo, &
195 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt…
198 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt…
639 CALL dbcsr_get_block_p(matrix=matrix_smo(1)%matrix, row=ia, col=ib, &
868 IF (ASSOCIATED(matrix_smo)) CALL dbcsr_deallocate_matrix_set(matrix_smo)
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