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Merge pull request #269 from QuantumPackage/dev-stable
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Dev stable
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Anthony Scemama 2023-04-11 12:59:43 +02:00 committed by GitHub
commit 06be65745f
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2 changed files with 74 additions and 32 deletions
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3
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -465,7 +465,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
integer :: lwork, info
double precision, allocatable :: work(:)
y = h
! y = h
y = h_p
lwork = -1
allocate(work(1))
call dsygv(1,'V','U',shift2,y,size(y,1), &

103
src/determinants/h_apply.irp.f
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@ -69,9 +69,15 @@ subroutine resize_H_apply_buffer(new_size,iproc)
END_DOC
PROVIDE H_apply_buffer_allocated
ASSERT (new_size > 0)
ASSERT (iproc >= 0)
ASSERT (iproc < nproc)
if (N_det < 0) call abort() !irp_here//': N_det < 0')
if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
if (new_size <= 0) call abort() !irp_here//': new_size <= 0')
if (iproc < 0) call abort() !irp_here//': iproc < 0')
if (iproc >= nproc) call abort() !irp_here//': iproc >= nproc')
allocate ( buffer_det(N_int,2,new_size), &
buffer_coef(new_size,N_states), &
@ -126,31 +132,34 @@ subroutine copy_H_apply_buffer_to_wf
ASSERT (N_int > 0)
ASSERT (N_det > 0)
ASSERT (N_det >= 0)
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
N_det_old = N_det
if (N_det > 0) then
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
! Backup determinants
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j+=1
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
buffer_det(:,:,j) = psi_det(:,:,i)
enddo
N_det_old = j
! Backup determinants
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j+=1
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
buffer_det(:,:,j) = psi_det(:,:,i)
enddo
N_det_old = j
! Backup coefficients
do k=1,N_states
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j += 1
buffer_coef(j,k) = psi_coef(i,k)
enddo
ASSERT ( j == N_det_old )
enddo
! Backup coefficients
do k=1,N_states
j=0
do i=1,N_det
if (pruned(i)) cycle ! Pruned determinants
j += 1
buffer_coef(j,k) = psi_coef(i,k)
enddo
ASSERT ( j == N_det_old )
enddo
endif
! Update N_det
N_det = N_det_old
@ -164,17 +173,19 @@ subroutine copy_H_apply_buffer_to_wf
TOUCH psi_det_size
endif
! Restore backup in resized array
do i=1,N_det_old
psi_det(:,:,i) = buffer_det(:,:,i)
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
enddo
do k=1,N_states
if (N_det_old > 0) then
! Restore backup in resized array
do i=1,N_det_old
psi_coef(i,k) = buffer_coef(i,k)
psi_det(:,:,i) = buffer_det(:,:,i)
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
enddo
enddo
do k=1,N_states
do i=1,N_det_old
psi_coef(i,k) = buffer_coef(i,k)
enddo
enddo
endif
! Copy new buffers
@ -339,3 +350,33 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
end
subroutine replace_wf(N_det_new, LDA, psi_coef_new, psi_det_new)
use omp_lib
implicit none
BEGIN_DOC
! Replaces the wave function.
! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
END_DOC
integer, intent(in) :: N_det_new, LDA
double precision, intent(in) :: psi_coef_new(LDA,N_states)
integer(bit_kind), intent(in) :: psi_det_new(N_int,2,N_det_new)
integer :: i,j
PROVIDE H_apply_buffer_allocated
if (N_det_new <= 0) call abort() !irp_here//': N_det_new <= 0')
if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
if (LDA < N_det_new) call abort() !irp_here//': LDA < N_det_new')
do j=0,nproc-1
H_apply_buffer(j)%N_det = 0
enddo
N_det = 0
SOFT_TOUCH N_det
call fill_H_apply_buffer_no_selection(N_det_new,psi_det_new,N_int,0)
call copy_h_apply_buffer_to_wf
psi_coef(1:N_det_new,1:N_states) = psi_coef_new(1:N_det_new,1:N_states)
end