mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
89 lines
2.9 KiB
Fortran
89 lines
2.9 KiB
Fortran
|
|
||
|
|
subroutine four_idx_novvvv_old
|
||
|
|
use map_module
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Retransform MO integrals for next CAS-SCF step
|
||
|
|
END_DOC
|
||
|
|
integer(bit_kind) :: mask_ijkl(N_int,4)
|
||
|
|
integer(bit_kind) :: mask_ijk(N_int,3)
|
||
|
|
|
||
|
|
print*,'Using partial transformation'
|
||
|
|
print*,'It will not transform all integrals with at least 3 indices within the virtuals'
|
||
|
|
integer :: i,j,k,l
|
||
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
|
||
|
|
! (core+inact+act) ^ 4
|
||
|
|
! <ii|ii>
|
||
|
|
print*, ''
|
||
|
|
print*, '<ii|ii>'
|
||
|
|
do i = 1,N_int
|
||
|
|
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1)
|
||
|
|
enddo
|
||
|
|
call add_integrals_to_map(mask_ijkl)
|
||
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!!
|
||
|
|
! (core+inact+act) ^ 2 (virt) ^2
|
||
|
|
! <iv|iv> = J_iv
|
||
|
|
print*, ''
|
||
|
|
print*, '<iv|iv>'
|
||
|
|
do i = 1,N_int
|
||
|
|
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,2) = virt_bitmask(i,1)
|
||
|
|
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||
|
|
enddo
|
||
|
|
call add_integrals_to_map(mask_ijkl)
|
||
|
|
|
||
|
|
! (core+inact+act) ^ 2 (virt) ^2
|
||
|
|
! <ii|vv> = (iv|iv)
|
||
|
|
print*, ''
|
||
|
|
print*, '<ii|vv>'
|
||
|
|
do i = 1,N_int
|
||
|
|
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,3) = virt_bitmask(i,1)
|
||
|
|
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||
|
|
enddo
|
||
|
|
call add_integrals_to_map(mask_ijkl)
|
||
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
|
||
|
|
! if(.not.no_vvv_integrals)then
|
||
|
|
print*, ''
|
||
|
|
print*, '<rv|sv> and <rv|vs>'
|
||
|
|
do i = 1,N_int
|
||
|
|
mask_ijk(i,1) = virt_bitmask(i,1)
|
||
|
|
mask_ijk(i,2) = virt_bitmask(i,1)
|
||
|
|
mask_ijk(i,3) = virt_bitmask(i,1)
|
||
|
|
enddo
|
||
|
|
call add_integrals_to_map_three_indices(mask_ijk)
|
||
|
|
! endif
|
||
|
|
|
||
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!!
|
||
|
|
! (core+inact+act) ^ 3 (virt) ^1
|
||
|
|
! <iv|ii>
|
||
|
|
print*, ''
|
||
|
|
print*, '<iv|ii>'
|
||
|
|
do i = 1,N_int
|
||
|
|
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||
|
|
enddo
|
||
|
|
call add_integrals_to_map(mask_ijkl)
|
||
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!!
|
||
|
|
! (core+inact+act) ^ 1 (virt) ^3
|
||
|
|
! <iv|vv>
|
||
|
|
! if(.not.no_ivvv_integrals)then
|
||
|
|
print*, ''
|
||
|
|
print*, '<iv|vv>'
|
||
|
|
do i = 1,N_int
|
||
|
|
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||
|
|
mask_ijkl(i,2) = virt_bitmask(i,1)
|
||
|
|
mask_ijkl(i,3) = virt_bitmask(i,1)
|
||
|
|
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||
|
|
enddo
|
||
|
|
call add_integrals_to_map_no_exit_34(mask_ijkl)
|
||
|
|
end
|