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Maybe repaired perturb_buffer_by_mono

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This commit is contained in:
Anthony Scemama 2015-11-24 17:46:31 +01:00
parent 5fb8b03e67
commit 8176291618
1 changed files with 34 additions and 15 deletions
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49
plugins/Perturbation/perturbation.template.f
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@ -54,8 +54,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
cycle
endif
integer :: degree
call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
@ -72,7 +70,8 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
end
subroutine perturb_buffer_by_mono_$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)
subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
implicit none
BEGIN_DOC
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
@ -81,20 +80,41 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
integer, intent(in) :: Nint, N_st, buffer_size, i_generator
integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
integer(bit_kind),intent(in) :: key_mask(Nint,2)
double precision, intent(in) :: fock_diag_tmp(2,0:mo_tot_num)
double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
integer :: i,k, c_ref
integer :: i,k, c_ref, ni, ex
integer, external :: connected_to_ref_by_mono
logical, external :: is_in_wavefunction
integer(bit_kind) :: minilist(Nint,2,N_det_selectors)
integer :: idx_minilist(N_det_selectors), N_minilist
integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators)
integer :: N_minilist_gen
logical :: fullMatch
logical, external :: is_connected_to
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (buffer_size >= 0)
ASSERT (minval(sum_norm_pert) >= 0.d0)
ASSERT (N_st > 0)
do i = 1,buffer_size
call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
if(fullMatch) then
return
end if
do i=1,buffer_size
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
if (c_ref /= 0) then
@ -105,19 +125,18 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
cycle
endif
integer :: degree
call pt2_$PERT(buffer(1,1,i), &
c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
do k = 1,N_st
e_2_pert_buffer(k,i) = e_2_pert(k)
coef_pert_buffer(k,i) = c_pert(k)
sum_norm_pert(k) += c_pert(k) * c_pert(k)
sum_e_2_pert(k) += e_2_pert(k)
sum_H_pert_diag(k) += H_pert_diag(k)
e_2_pert_buffer(k,i) = e_2_pert(k)
coef_pert_buffer(k,i) = c_pert(k)
sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
enddo
enddo
enddo
end