mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-22 05:02:15 +02:00
Maybe repaired perturb_buffer_by_mono
This commit is contained in:
parent
5fb8b03e67
commit
8176291618
|
@ -54,8 +54,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
||||||
cycle
|
cycle
|
||||||
endif
|
endif
|
||||||
|
|
||||||
integer :: degree
|
|
||||||
call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
|
|
||||||
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
|
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
|
||||||
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
|
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
|
@ -72,7 +70,8 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
||||||
end
|
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
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
|
! Applly pertubration ``$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, intent(in) :: Nint, N_st, buffer_size, i_generator
|
||||||
integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
|
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) :: 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, 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)
|
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
|
integer, external :: connected_to_ref_by_mono
|
||||||
logical, external :: is_in_wavefunction
|
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 > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (buffer_size >= 0)
|
ASSERT (buffer_size >= 0)
|
||||||
ASSERT (minval(sum_norm_pert) >= 0.d0)
|
ASSERT (minval(sum_norm_pert) >= 0.d0)
|
||||||
ASSERT (N_st > 0)
|
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)
|
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
|
||||||
|
|
||||||
if (c_ref /= 0) then
|
if (c_ref /= 0) then
|
||||||
|
@ -105,19 +125,18 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
|
||||||
cycle
|
cycle
|
||||||
endif
|
endif
|
||||||
|
|
||||||
integer :: degree
|
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
|
||||||
call pt2_$PERT(buffer(1,1,i), &
|
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
|
||||||
c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
|
|
||||||
|
|
||||||
do k = 1,N_st
|
do k = 1,N_st
|
||||||
e_2_pert_buffer(k,i) = e_2_pert(k)
|
e_2_pert_buffer(k,i) = e_2_pert(k)
|
||||||
coef_pert_buffer(k,i) = c_pert(k)
|
coef_pert_buffer(k,i) = c_pert(k)
|
||||||
sum_norm_pert(k) += c_pert(k) * c_pert(k)
|
sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
|
||||||
sum_e_2_pert(k) += e_2_pert(k)
|
sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
|
||||||
sum_H_pert_diag(k) += H_pert_diag(k)
|
sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
Loading…
Reference in New Issue
Block a user