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