mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
36 lines
840 B
Fortran
36 lines
840 B
Fortran
|
subroutine diag_inactive_virt_and_update_mos
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,i_inact,j_inact,i_virt,j_virt
|
||
|
|
double precision :: tmp(mo_tot_num_align,mo_tot_num)
|
||
|
|
character*(64) :: label
|
||
|
|
tmp = 0.d0
|
||
|
|
do i = 1, mo_tot_num
|
||
|
|
tmp(i,i) = Fock_matrix_mo(i,i)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do i = 1, n_inact_orb
|
||
|
|
i_inact = list_inact(i)
|
||
|
|
do j = i+1, n_inact_orb
|
||
|
|
j_inact = list_inact(j)
|
||
|
|
tmp(i_inact,j_inact) = Fock_matrix_mo(i_inact,j_inact)
|
||
|
|
tmp(j_inact,i_inact) = Fock_matrix_mo(j_inact,i_inact)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do i = 1, n_virt_orb
|
||
|
|
i_virt = list_virt(i)
|
||
|
|
do j = i+1, n_virt_orb
|
||
|
|
j_virt = list_virt(j)
|
||
|
|
tmp(i_virt,j_virt) = Fock_matrix_mo(i_virt,j_virt)
|
||
|
|
tmp(j_virt,i_virt) = Fock_matrix_mo(j_virt,i_virt)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
|
||
|
|
label = "Canonical"
|
||
|
|
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,1)
|
||
|
|
soft_touch mo_coef
|
||
|
|
|
||
|
|
|
||
|
|
end
|