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https://github.com/LCPQ/quantum_package
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46 lines
1.3 KiB
FortranFixed
46 lines
1.3 KiB
FortranFixed
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program save_fock_orb
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double precision, allocatable :: one_body_dm_ao_alpha(:,:)
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double precision, allocatable :: one_body_dm_ao_beta (:,:)
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read_wf = .True.
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touch read_wf
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print *, 'N_det = ',N_det
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print *, HF_energy
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allocate (one_body_dm_ao_alpha(ao_num_align,ao_num), &
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one_body_dm_ao_beta (ao_num_align,ao_num))
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call mo_to_ao_no_overlap(one_body_dm_mo_alpha,mo_tot_num_align, &
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one_body_dm_ao_alpha,ao_num_align)
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call mo_to_ao_no_overlap(one_body_dm_mo_beta ,mo_tot_num_align, &
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one_body_dm_ao_beta ,ao_num_align)
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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if (abs(fock_matrix_mo(i,j)) > 1.d-10) then
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print *, i,j, fock_matrix_mo(i,j)
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endif
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enddo
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enddo
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hf_density_matrix_ao_alpha = one_body_dm_ao_alpha
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hf_density_matrix_ao_beta = one_body_dm_ao_beta
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touch hf_density_matrix_ao_alpha hf_density_matrix_ao_beta
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print *, '---'
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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if (abs(fock_matrix_mo(i,j)) > 1.d-10) then
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print *, i,j, fock_matrix_mo(i,j)
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endif
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enddo
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enddo
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mo_coef = eigenvectors_fock_matrix_mo
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mo_label = 'CASSCF'
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TOUCH mo_coef mo_label
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print *, HF_energy
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call save_mos
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deallocate(one_body_dm_ao_alpha,one_body_dm_ao_beta)
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end
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