mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 23:22:18 +02:00
46 lines
1.3 KiB
Fortran
46 lines
1.3 KiB
Fortran
program save_fock_orb
|
|
|
|
double precision, allocatable :: one_body_dm_ao_alpha(:,:)
|
|
double precision, allocatable :: one_body_dm_ao_beta (:,:)
|
|
|
|
read_wf = .True.
|
|
touch read_wf
|
|
print *, 'N_det = ',N_det
|
|
print *, HF_energy
|
|
allocate (one_body_dm_ao_alpha(ao_num_align,ao_num), &
|
|
one_body_dm_ao_beta (ao_num_align,ao_num))
|
|
|
|
call mo_to_ao_no_overlap(one_body_dm_mo_alpha,mo_tot_num_align, &
|
|
one_body_dm_ao_alpha,ao_num_align)
|
|
call mo_to_ao_no_overlap(one_body_dm_mo_beta ,mo_tot_num_align, &
|
|
one_body_dm_ao_beta ,ao_num_align)
|
|
|
|
do i=1,mo_tot_num
|
|
do j=1,mo_tot_num
|
|
if (abs(fock_matrix_mo(i,j)) > 1.d-10) then
|
|
print *, i,j, fock_matrix_mo(i,j)
|
|
endif
|
|
enddo
|
|
enddo
|
|
hf_density_matrix_ao_alpha = one_body_dm_ao_alpha
|
|
hf_density_matrix_ao_beta = one_body_dm_ao_beta
|
|
touch hf_density_matrix_ao_alpha hf_density_matrix_ao_beta
|
|
|
|
print *, '---'
|
|
do i=1,mo_tot_num
|
|
do j=1,mo_tot_num
|
|
if (abs(fock_matrix_mo(i,j)) > 1.d-10) then
|
|
print *, i,j, fock_matrix_mo(i,j)
|
|
endif
|
|
enddo
|
|
enddo
|
|
mo_coef = eigenvectors_fock_matrix_mo
|
|
mo_label = 'CASSCF'
|
|
TOUCH mo_coef mo_label
|
|
print *, HF_energy
|
|
call save_mos
|
|
|
|
deallocate(one_body_dm_ao_alpha,one_body_dm_ao_beta)
|
|
end
|
|
|