mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-31 00:03:45 +02:00
190 lines
5.6 KiB
Fortran
190 lines
5.6 KiB
Fortran
!BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
|
|
! implicit none
|
|
! BEGIN_DOC
|
|
! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
|
|
! END_DOC
|
|
!
|
|
! no_vvvv_integrals = .False.
|
|
!END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! MO coefficients without virtual MOs
|
|
END_DOC
|
|
integer :: j,jj
|
|
|
|
do j=1,n_core_inact_act_orb
|
|
jj = list_core_inact_act(j)
|
|
mo_coef_novirt(:,j) = mo_coef(:,jj)
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
subroutine ao_to_mo_novirt(A_ao,LDA_ao,A_mo,LDA_mo)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Transform A from the |AO| basis to the |MO| basis excluding virtuals
|
|
!
|
|
! $C^\dagger.A_{ao}.C$
|
|
END_DOC
|
|
integer, intent(in) :: LDA_ao,LDA_mo
|
|
double precision, intent(in) :: A_ao(LDA_ao,ao_num)
|
|
double precision, intent(out) :: A_mo(LDA_mo,n_core_inact_act_orb)
|
|
double precision, allocatable :: T(:,:)
|
|
|
|
allocate ( T(ao_num,n_core_inact_act_orb) )
|
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
|
|
|
call dgemm('N','N', ao_num, n_core_inact_act_orb, ao_num, &
|
|
1.d0, A_ao,LDA_ao, &
|
|
mo_coef_novirt, size(mo_coef_novirt,1), &
|
|
0.d0, T, size(T,1))
|
|
|
|
call dgemm('T','N', n_core_inact_act_orb, n_core_inact_act_orb, ao_num,&
|
|
1.d0, mo_coef_novirt,size(mo_coef_novirt,1), &
|
|
T, ao_num, &
|
|
0.d0, A_mo, size(A_mo,1))
|
|
|
|
deallocate(T)
|
|
end
|
|
|
|
|
|
subroutine four_idx_novvvv
|
|
print*,'********'
|
|
print*,'********'
|
|
print*,'********'
|
|
print*,'WARNING :: Using four_idx_novvvv, and we are not sure that this routine is not bugged ...'
|
|
print*,'********'
|
|
print*,'********'
|
|
print*,'********'
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Retransform MO integrals for next CAS-SCF step
|
|
END_DOC
|
|
print*,'Using partial transformation'
|
|
print*,'It will not transform all integrals with at least 3 indices within the virtuals'
|
|
integer :: i,j,k,l,n_integrals
|
|
double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
|
|
double precision, external :: get_ao_two_e_integral
|
|
integer(key_kind), allocatable :: idx(:)
|
|
real(integral_kind), allocatable :: values(:)
|
|
|
|
integer :: p,q,r,s
|
|
double precision :: c
|
|
allocate( T(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) , &
|
|
T2(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) )
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP SHARED(mo_num,ao_num,T,n_core_inact_act_orb, mo_coef_transp, &
|
|
!$OMP mo_integrals_threshold,mo_coef,mo_integrals_map, &
|
|
!$OMP list_core_inact_act,T2,ao_integrals_map) &
|
|
!$OMP PRIVATE(i,j,k,l,p,q,r,s,idx,values,n_integrals, &
|
|
!$OMP f,f2,d,c)
|
|
allocate(f(ao_num,ao_num,ao_num), f2(ao_num,ao_num,ao_num), d(mo_num,mo_num), &
|
|
idx(mo_num*mo_num), values(mo_num*mo_num) )
|
|
|
|
! <aa|vv>
|
|
!$OMP DO
|
|
do s=1,ao_num
|
|
do r=1,ao_num
|
|
do q=1,ao_num
|
|
do p=1,r
|
|
f (p,q,r) = get_ao_two_e_integral(p,q,r,s,ao_integrals_map)
|
|
f (r,q,p) = f(p,q,r)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
do r=1,ao_num
|
|
do q=1,ao_num
|
|
do p=1,ao_num
|
|
f2(p,q,r) = f(p,r,q)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
! f (p,q,r) = <pq|rs>
|
|
! f2(p,q,r) = <pr|qs>
|
|
|
|
do r=1,ao_num
|
|
call ao_to_mo_novirt(f (1,1,r),size(f ,1),T (1,1,r,s),size(T,1))
|
|
call ao_to_mo_novirt(f2(1,1,r),size(f2,1),T2(1,1,r,s),size(T,1))
|
|
enddo
|
|
! T (i,j,p,q) = <ij|rs>
|
|
! T2(i,j,p,q) = <ir|js>
|
|
|
|
enddo
|
|
!$OMP END DO
|
|
|
|
!$OMP DO
|
|
do j=1,n_core_inact_act_orb
|
|
do i=1,n_core_inact_act_orb
|
|
do s=1,ao_num
|
|
do r=1,ao_num
|
|
f (r,s,1) = T (i,j,r,s)
|
|
f2(r,s,1) = T2(i,j,r,s)
|
|
enddo
|
|
enddo
|
|
call ao_to_mo(f ,size(f ,1),d,size(d,1))
|
|
n_integrals = 0
|
|
do l=1,mo_num
|
|
do k=1,mo_num
|
|
n_integrals+=1
|
|
call two_e_integrals_index(list_core_inact_act(i),list_core_inact_act(j),k,l,idx(n_integrals))
|
|
values(n_integrals) = d(k,l)
|
|
enddo
|
|
enddo
|
|
call map_append(mo_integrals_map, idx, values, n_integrals)
|
|
|
|
call ao_to_mo(f2,size(f2,1),d,size(d,1))
|
|
n_integrals = 0
|
|
do l=1,mo_num
|
|
do k=1,mo_num
|
|
n_integrals+=1
|
|
call two_e_integrals_index(list_core_inact_act(i),k,list_core_inact_act(j),l,idx(n_integrals))
|
|
values(n_integrals) = d(k,l)
|
|
enddo
|
|
enddo
|
|
call map_append(mo_integrals_map, idx, values, n_integrals)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
deallocate(f,f2,d,idx,values)
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(T,T2)
|
|
|
|
|
|
call map_sort(mo_integrals_map)
|
|
call map_unique(mo_integrals_map)
|
|
call map_shrink(mo_integrals_map,real(mo_integrals_threshold,integral_kind))
|
|
|
|
end
|
|
|
|
subroutine four_idx_novvvv2
|
|
use bitmasks
|
|
implicit none
|
|
integer :: i
|
|
integer(bit_kind) :: mask_ijkl(N_int,4)
|
|
|
|
print*, '<ix|ix>'
|
|
do i = 1,N_int
|
|
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
|
mask_ijkl(i,2) = full_ijkl_bitmask_4(i,1)
|
|
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
|
mask_ijkl(i,4) = full_ijkl_bitmask_4(i,1)
|
|
enddo
|
|
call add_integrals_to_map(mask_ijkl)
|
|
|
|
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)
|
|
|
|
end
|