matrix_smm (reference) in projects: dports

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Searched refs:matrix_smm (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	mao_optimizer.F	50 SUBROUTINE mao_optimize(mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, eps1, iw) argument 51 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, matrix_q, matrix_smm local 83 matrix_q(ispin)%matrix, matrix_smm(1)%matrix, eps1) 117 matrix_smm(1)%matrix, binv, .FALSE.) 142 matrix_q(ispin)%matrix, matrix_smm(1)%matrix, binv, .FALSE.) 155 CALL mao_orthogonalization(mao_coef(ispin)%matrix, matrix_smm(1)%matrix) 157 … matrix_q(ispin)%matrix, matrix_smm(1)%matrix, binv, .TRUE.) 170 CALL mao_orthogonalization(amat, matrix_smm(1)%matrix) 171 … CALL mao_function(amat, fa1, matrix_q(ispin)%matrix, matrix_smm(1)%matrix, binv, .TRUE.) 174 CALL mao_orthogonalization(amat, matrix_smm(1)%matrix) [all …]
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) 211 CALL build_overlap_matrix_simple(ks_env, matrix_smm, & 232 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt… 268 … CALL mao_optimize(mao_coef, matrix_q, matrix_smm, electra, mao_max_iter, mao_eps_grad, eps1, iw) 286 IF (ASSOCIATED(matrix_smm)) CALL dbcsr_deallocate_matrix_set(matrix_smm)`
H A D	mao_wfn_analysis.F	115 matrix_q, matrix_smm, matrix_smo local 181 NULLIFY (matrix_smm, matrix_smo) 183 CALL build_overlap_matrix_simple(ks_env, matrix_smm, & 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… 254 CALL mao_optimize(mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, epsx, unit_nr) 257 CALL mao_basis_analysis(mao_coef, matrix_smm, mao_basis_set_list, particle_set, & 287 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smm(1)%matrix, mao_coef(ispin)%matrix, & 614 CALL dbcsr_get_block_diag(matrix_smm(1)%matrix, smat_diag) 867 IF (ASSOCIATED(matrix_smm)) CALL dbcsr_deallocate_matrix_set(matrix_smm)
H A D	mao_methods.F	612 SUBROUTINE mao_basis_analysis(mao_coef, matrix_smm, mao_basis_set_list, particle_set, & argument 615 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, matrix_smm local 652 CALL dbcsr_get_block_p(matrix=matrix_smm(1)%matrix, row=iatom, col=iatom, & 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 757 CALL dbcsr_create(matrix_q(ispin)%matrix, template=matrix_smm(1)%matrix)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	mao_optimizer.F	50 SUBROUTINE mao_optimize(mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, eps1, iw) argument 51 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, matrix_q, matrix_smm local 83 matrix_q(ispin)%matrix, matrix_smm(1)%matrix, eps1) 117 matrix_smm(1)%matrix, binv, .FALSE.) 142 matrix_q(ispin)%matrix, matrix_smm(1)%matrix, binv, .FALSE.) 155 CALL mao_orthogonalization(mao_coef(ispin)%matrix, matrix_smm(1)%matrix) 157 … matrix_q(ispin)%matrix, matrix_smm(1)%matrix, binv, .TRUE.) 170 CALL mao_orthogonalization(amat, matrix_smm(1)%matrix) 171 … CALL mao_function(amat, fa1, matrix_q(ispin)%matrix, matrix_smm(1)%matrix, binv, .TRUE.) 174 CALL mao_orthogonalization(amat, matrix_smm(1)%matrix) [all …]
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) 211 CALL build_overlap_matrix_simple(ks_env, matrix_smm, & 232 …CALL mao_build_q(matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filt… 268 … CALL mao_optimize(mao_coef, matrix_q, matrix_smm, electra, mao_max_iter, mao_eps_grad, eps1, iw) 276 IF (ASSOCIATED(matrix_smm)) CALL dbcsr_deallocate_matrix_set(matrix_smm)`
H A D	mao_wfn_analysis.F	115 matrix_q, matrix_smm, matrix_smo local 181 NULLIFY (matrix_smm, matrix_smo) 183 CALL build_overlap_matrix_simple(ks_env, matrix_smm, & 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… 254 CALL mao_optimize(mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, epsx, unit_nr) 257 CALL mao_basis_analysis(mao_coef, matrix_smm, mao_basis_set_list, particle_set, & 287 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_smm(1)%matrix, mao_coef(ispin)%matrix, & 614 CALL dbcsr_get_block_diag(matrix_smm(1)%matrix, smat_diag) 857 IF (ASSOCIATED(matrix_smm)) CALL dbcsr_deallocate_matrix_set(matrix_smm)
H A D	mao_methods.F	612 SUBROUTINE mao_basis_analysis(mao_coef, matrix_smm, mao_basis_set_list, particle_set, & argument 615 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, matrix_smm local 652 CALL dbcsr_get_block_p(matrix=matrix_smm(1)%matrix, row=iatom, col=iatom, & 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 757 CALL dbcsr_create(matrix_q(ispin)%matrix, template=matrix_smm(1)%matrix)