LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 06:53:38 +01:00
Code Releases Activity

Added ordering of psi_det_sorted_bit
Some checks failed
continuous-integration/drone/push Build is failing
Details

Browse Source
This commit is contained in:
Peter Reinhardt 2022-12-09 20:06:27 +01:00
parent adac3d69c2
commit 5dcf28bb3a
1 changed files with 48 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

50
src/determinants/determinants.irp.f
View File

@ -329,6 +329,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_bit_order, (psi_det_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation. ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
@ -337,8 +338,8 @@ END_PROVIDER
! function. ! function.
END_DOC END_DOC
call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1), & call sort_dets_by_det_search_key_ordered(N_det, psi_det, psi_coef, size(psi_coef,1), &
psi_det_sorted_bit, psi_coef_sorted_bit, N_states) psi_det_sorted_bit, psi_coef_sorted_bit, N_states, psi_det_sorted_bit_order)
END_PROVIDER END_PROVIDER
@ -1005,3 +1006,48 @@ BEGIN_PROVIDER [ double precision, psi_det_Hii, (N_det) ]
END_PROVIDER END_PROVIDER
subroutine sort_dets_by_det_search_key_ordered(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st, iorder)
use bitmasks
implicit none
integer, intent(in) :: Ndet, N_st, sze
integer(bit_kind), intent(in) :: det_in (N_int,2,sze)
double precision , intent(in) :: coef_in(sze,N_st)
integer(bit_kind), intent(out) :: det_out (N_int,2,sze)
double precision , intent(out) :: coef_out(sze,N_st)
integer, intent(out) :: iorder(sze)
BEGIN_DOC
! Determinants are sorted according to their :c:func:`det_search_key`.
! Useful to accelerate the search of a random determinant in the wave
! function.
!
! /!\ The first dimension of coef_out and coef_in need to be psi_det_size
!
END_DOC
integer :: i,j,k
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
allocate ( bit_tmp(Ndet) )
do i=1,Ndet
iorder(i) = i
!$DIR FORCEINLINE
bit_tmp(i) = det_search_key(det_in(1,1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,Ndet)
!DIR$ IVDEP
do i=1,Ndet
do j=1,N_int
det_out(j,1,i) = det_in(j,1,iorder(i))
det_out(j,2,i) = det_in(j,2,iorder(i))
enddo
do k=1,N_st
coef_out(i,k) = coef_in(iorder(i),k)
enddo
enddo
deallocate(bit_tmp)
end