add maximum overlap method in hartree fock #347
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scemama
approved these changes
Sep 18, 2024
| do j = 1, mo_num ! curent mo | ||
| do k = 1, ao_num | ||
| do l = 1, ao_num | ||
| overlap(i,j) += mo_coef_begin_iteration(k,i)* ao_overlap(k,l) * mo_coef(l,j) |
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Please change ao_overlap(k,l) into ao_overlap(l,k) for better array access :-)
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But it would be better to use dgemm here:
call dgemm('T','N', mo_num, ao_num, ao_num, 1.d0, &
mo_coef_begin_iteration, size(mo_coef_begin_iteration,1), &
ao_overlap, size(ao_overlap,1), 0.d0, &
tmp, size(tmp,1))
call dgemm('N','N', mo_num, mo_num, ao_num, 1.d0, &
tmp, size(tmp,1), &
mo_coef, size(mo_coef, 1), 0.d0, &
overlap, size(overlap,1) )
| overlap_alpha(:,:) = 0d0 | ||
| proj_alpha(:) = 0d0 | ||
| iorder_alpha(:) = 0d0 | ||
| do i = 1, mo_num ! old mo |
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| ! if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then | ||
| ! Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS) | ||
| ! Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0 | ||
| ! Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0 | ||
| ! TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta | ||
| ! endif |
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This commit introduces the do_mom keyword in scf_utils to run maximum overlap method hartree-fock calculation.