mirror of
https://github.com/LCPQ/quantum_package
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155 lines
5.6 KiB
Fortran
155 lines
5.6 KiB
Fortran
BEGIN_SHELL [ /usr/bin/env python ]
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import perturbation
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END_SHELL
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subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
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implicit none
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BEGIN_DOC
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! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
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! routine.
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END_DOC
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integer, intent(in) :: Nint, N_st, buffer_size, i_generator
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integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
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integer(bit_kind),intent(in) :: key_mask(Nint,2)
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double precision, intent(in) :: fock_diag_tmp(2,0:mo_tot_num)
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double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
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double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
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double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
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integer :: i,k, c_ref, ni, ex
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integer, external :: connected_to_ref
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logical, external :: is_in_wavefunction
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integer(bit_kind), allocatable :: minilist(:,:,:)
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integer, allocatable :: idx_minilist(:)
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integer :: N_minilist
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integer(bit_kind), allocatable :: minilist_gen(:,:,:)
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integer :: N_minilist_gen
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logical :: fullMatch
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logical, external :: is_connected_to
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allocate( minilist(Nint,2,N_det_selectors), &
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minilist_gen(Nint,2,N_det_generators), &
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idx_minilist(N_det_selectors) )
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (buffer_size >= 0)
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ASSERT (minval(sum_norm_pert) >= 0.d0)
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ASSERT (N_st > 0)
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call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
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if(fullMatch) then
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deallocate( minilist, minilist_gen, idx_minilist )
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return
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end if
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do i=1,buffer_size
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if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
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cycle
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end if
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if (is_in_wavefunction(buffer(1,1,i),Nint)) then
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cycle
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endif
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
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do k = 1,N_st
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e_2_pert_buffer(k,i) = e_2_pert(k)
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coef_pert_buffer(k,i) = c_pert(k)
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sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
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sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
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sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
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enddo
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enddo
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deallocate( minilist, minilist_gen, idx_minilist )
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end
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subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
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implicit none
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BEGIN_DOC
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! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
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! routine.
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END_DOC
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integer, intent(in) :: Nint, N_st, buffer_size, i_generator
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integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
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integer(bit_kind),intent(in) :: key_mask(Nint,2)
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double precision, intent(in) :: fock_diag_tmp(2,0:mo_tot_num)
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double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
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double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
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double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
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integer :: i,k, c_ref, ni, ex
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integer, external :: connected_to_ref_by_mono
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logical, external :: is_in_wavefunction
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integer(bit_kind), allocatable :: minilist(:,:,:)
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integer, allocatable :: idx_minilist(:)
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integer :: N_minilist
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integer(bit_kind), allocatable :: minilist_gen(:,:,:)
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integer :: N_minilist_gen
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logical :: fullMatch
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logical, external :: is_connected_to
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allocate( minilist(Nint,2,N_det_selectors), &
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minilist_gen(Nint,2,N_det_generators), &
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idx_minilist(N_det_selectors) )
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (buffer_size >= 0)
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ASSERT (minval(sum_norm_pert) >= 0.d0)
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ASSERT (N_st > 0)
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call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
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if(fullMatch) then
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deallocate( minilist, minilist_gen, idx_minilist )
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return
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end if
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do i=1,buffer_size
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c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
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if (c_ref /= 0) then
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cycle
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endif
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if (is_in_wavefunction(buffer(1,1,i),Nint)) then
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cycle
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endif
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
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do k = 1,N_st
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e_2_pert_buffer(k,i) = e_2_pert(k)
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coef_pert_buffer(k,i) = c_pert(k)
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sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
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sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
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sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
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enddo
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enddo
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deallocate( minilist, minilist_gen, idx_minilist )
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end
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