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separated providers for sorted wfn

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separate psi_coef_sorted and psi_coef_sorted_bit from linked providers
reuse same det_sorted and order for complex
This commit is contained in:
Kevin Gasperich 2020-02-24 13:28:29 -06:00
parent 7db223f6f3
commit 315ad54dc7
3 changed files with 117 additions and 73 deletions
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75
src/determinants/determinants.irp.f
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@ -280,7 +280,6 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ]
implicit none
@ -302,9 +301,6 @@ END_PROVIDER
psi_det_sorted(j,1,i) = psi_det(j,1,iorder(i))
psi_det_sorted(j,2,i) = psi_det(j,2,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted(i,k) = psi_coef(iorder(i),k)
enddo
psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i)
enddo
do i=1,N_det
@ -312,29 +308,74 @@ END_PROVIDER
enddo
psi_det_sorted(:,:,N_det+1:psi_det_size) = 0_bit_kind
psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0
psi_average_norm_contrib_sorted(N_det+1:psi_det_size) = 0.d0
psi_det_sorted_order(N_det+1:psi_det_size) = 0
deallocate(iorder)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ]
implicit none
integer :: i,j,k
do i=1,N_det
j=psi_det_sorted_order(i)
do k=1,N_states
psi_coef_sorted(j,k) = psi_coef(i,k)
enddo
enddo
psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0
END_PROVIDER
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) ]
implicit none
BEGIN_DOC
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
! They are sorted by determinants interpreted as integers. Useful
! to accelerate the search of a random determinant in the wave
! function.
END_DOC
&BEGIN_PROVIDER [ integer, psi_det_sorted_bit_order, (psi_det_size) ]
implicit none
integer :: i,j
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1), &
psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
allocate(bit_tmp(N_det))
do i=1,N_det
psi_det_sorted_bit_order(i) = i
!$DIR FORCEINLINE
bit_tmp(i) = det_search_key(psi_det(1,1,i),N_int)
enddo
call i8sort(bit_tmp,psi_det_sorted_bit_order,N_det)
do i=1,N_det
do j=1,N_int
psi_det_sorted_bit(j,1,i) = psi_det(j,1,psi_det_sorted_bit_order(i))
psi_det_sorted_bit(j,2,i) = psi_det(j,2,psi_det_sorted_bit_order(i))
enddo
enddo
deallocate(bit_tmp)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
integer :: i,k
do i=1,N_det
do k=1,N_states
psi_coef_sorted_bit(i,k) = psi_coef(psi_det_sorted_bit_order(i),k)
enddo
enddo
END_PROVIDER
! 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) ]
! implicit none
! BEGIN_DOC
! ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
! ! They are sorted by determinants interpreted as integers. Useful
! ! to accelerate the search of a random determinant in the wave
! ! function.
! END_DOC
!
! call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1), &
! psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
!
!END_PROVIDER
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
use bitmasks
implicit none
@ -490,7 +531,7 @@ subroutine save_wavefunction_truncated(thr)
if (mpi_master) then
if (is_complex) then
call save_wavefunction_general_complex(N_det_save,min(N_states,N_det_save),&
psi_det_sorted_complex,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
psi_det_sorted,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
else
call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
endif
@ -513,7 +554,7 @@ subroutine save_wavefunction
if (mpi_master) then
if (is_complex) then
call save_wavefunction_general_complex(N_det,N_states,&
psi_det_sorted_complex,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
psi_det_sorted,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
else
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
endif

111
src/determinants/determinants_complex.irp.f
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@ -70,62 +70,69 @@ END_PROVIDER
! !
!==============================================================================!
!TODO: implement for complex (new psi_det_sorted? reuse? combine complex provider with real?)
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_complex, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_complex, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_order_complex, (psi_det_size) ]
implicit none
BEGIN_DOC
! Wave function sorted by determinants contribution to the norm (state-averaged)
!
! psi_det_sorted_order(i) -> k : index in psi_det
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
allocate ( iorder(N_det) )
do i=1,N_det
psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib(i)
iorder(i) = i
enddo
call dsort(psi_average_norm_contrib_sorted_complex,iorder,N_det)
do i=1,N_det
do j=1,N_int
psi_det_sorted_complex(j,1,i) = psi_det(j,1,iorder(i))
psi_det_sorted_complex(j,2,i) = psi_det(j,2,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted_complex(i,k) = psi_coef_complex(iorder(i),k)
enddo
psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib_sorted_complex(i)
enddo
do i=1,N_det
psi_det_sorted_order_complex(iorder(i)) = i
enddo
psi_det_sorted_complex(:,:,N_det+1:psi_det_size) = 0_bit_kind
psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
psi_average_norm_contrib_sorted_complex(N_det+1:psi_det_size) = 0.d0
psi_det_sorted_order_complex(N_det+1:psi_det_size) = 0
deallocate(iorder)
BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
implicit none
integer :: i,j,k
do i=1,N_det
j=psi_det_sorted_order(i)
do k=1,N_states
psi_coef_sorted_complex(j,k) = psi_coef_complex(i,k)
enddo
enddo
psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit_complex, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_bit_complex, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
! They are sorted by determinants interpreted as integers. Useful
! to accelerate the search of a random determinant in the wave
! function.
END_DOC
!!TODO: implement for complex (new psi_det_sorted? reuse? combine complex provider with real?)
! BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_complex, (N_int,2,psi_det_size) ]
!&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
!&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_complex, (psi_det_size) ]
!&BEGIN_PROVIDER [ integer, psi_det_sorted_order_complex, (psi_det_size) ]
! implicit none
! BEGIN_DOC
! ! Wave function sorted by determinants contribution to the norm (state-averaged)
! !
! ! psi_det_sorted_order(i) -> k : index in psi_det
! END_DOC
! integer :: i,j,k
! integer, allocatable :: iorder(:)
! allocate ( iorder(N_det) )
! do i=1,N_det
! psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib(i)
! iorder(i) = i
! enddo
! call dsort(psi_average_norm_contrib_sorted_complex,iorder,N_det)
! do i=1,N_det
! do j=1,N_int
! psi_det_sorted_complex(j,1,i) = psi_det(j,1,iorder(i))
! psi_det_sorted_complex(j,2,i) = psi_det(j,2,iorder(i))
! enddo
! do k=1,N_states
! psi_coef_sorted_complex(i,k) = psi_coef_complex(iorder(i),k)
! enddo
! psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib_sorted_complex(i)
! enddo
! do i=1,N_det
! psi_det_sorted_order_complex(iorder(i)) = i
! enddo
!
! psi_det_sorted_complex(:,:,N_det+1:psi_det_size) = 0_bit_kind
! psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
! psi_average_norm_contrib_sorted_complex(N_det+1:psi_det_size) = 0.d0
! psi_det_sorted_order_complex(N_det+1:psi_det_size) = 0
!
! deallocate(iorder)
!
!END_PROVIDER
call sort_dets_by_det_search_key_complex(N_det, psi_det, psi_coef_complex, &
size(psi_coef_complex,1), psi_det_sorted_bit_complex, &
psi_coef_sorted_bit_complex, N_states)
BEGIN_PROVIDER [ complex*16, psi_coef_sorted_bit_complex, (psi_det_size,N_states) ]
implicit none
integer :: i,k
do i=1,N_det
do k=1,N_states
psi_coef_sorted_bit_complex(i,k) = psi_coef_complex(psi_det_sorted_bit_order(i),k)
enddo
enddo
END_PROVIDER
subroutine sort_dets_by_det_search_key_complex(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)

4
src/determinants/prune_wf.irp.f
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@ -25,11 +25,7 @@ BEGIN_PROVIDER [ logical, pruned, (N_det) ]
else
ndet_new = max(1,int( dble(N_det) * (1.d0 - pruning) + 0.5d0 ))
if (is_complex) then
thr = psi_average_norm_contrib_sorted_complex(ndet_new)
else
thr = psi_average_norm_contrib_sorted(ndet_new)
endif
do i=1, N_det
pruned(i) = psi_average_norm_contrib(i) < thr
enddo