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qp2
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added old version of no_vvvv which works

This commit is contained in:
Emmanuel Giner 2021-07-01 11:25:51 +02:00
parent 26177b12ca
commit e7042e65c7
3 changed files with 97 additions and 1 deletions
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7
src/mo_two_e_ints/four_idx_novvvv.irp.f
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@ -51,6 +51,13 @@ end
subroutine four_idx_novvvv
print*,'********'
print*,'********'
print*,'********'
print*,'WARNING :: Using four_idx_novvvv, and we are not sure that this routine is not bugged ...'
print*,'********'
print*,'********'
print*,'********'
use map_module
implicit none
BEGIN_DOC

3
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -50,7 +50,8 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
call cpu_time(cpu_1)
if(no_vvvv_integrals)then
call four_idx_novvvv
! call four_idx_novvvv
call four_idx_novvvv_old
else
call add_integrals_to_map(full_ijkl_bitmask_4)
endif

88
src/mo_two_e_ints/no_vvvv.irp.f Normal file
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@ -0,0 +1,88 @@
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