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Accelerated selection

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This commit is contained in:
Anthony Scemama 2014-05-26 21:42:16 +02:00
parent 37a639c62c
commit 4fca291344
4 changed files with 21 additions and 6 deletions
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8
src/Dets/H_apply.irp.f
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@ -113,6 +113,10 @@ end
subroutine copy_H_apply_buffer_to_wf subroutine copy_H_apply_buffer_to_wf
use omp_lib use omp_lib
implicit none implicit none
BEGIN_DOC
! Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
! after calling this function.
END_DOC
integer(bit_kind), allocatable :: buffer_det(:,:,:) integer(bit_kind), allocatable :: buffer_det(:,:,:)
double precision, allocatable :: buffer_coef(:,:) double precision, allocatable :: buffer_coef(:,:)
integer :: i,j,k integer :: i,j,k
@ -144,7 +148,6 @@ subroutine copy_H_apply_buffer_to_wf
do j=0,nproc-1 do j=0,nproc-1
N_det = N_det + H_apply_buffer(j)%N_det N_det = N_det + H_apply_buffer(j)%N_det
enddo enddo
TOUCH N_det
if (psi_det_size < N_det) then if (psi_det_size < N_det) then
psi_det_size = N_det psi_det_size = N_det
@ -188,8 +191,7 @@ subroutine copy_H_apply_buffer_to_wf
H_apply_buffer(j)%N_det = 0 H_apply_buffer(j)%N_det = 0
!$OMP END PARALLEL !$OMP END PARALLEL
call normalize(psi_coef,N_det) call normalize(psi_coef,N_det)
SOFT_TOUCH psi_det psi_coef N_det
SOFT_TOUCH psi_det psi_coef
end end

1
src/Dets/H_apply_template.f
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@ -334,7 +334,6 @@ subroutine $subroutine($params_main)
$copy_buffer $copy_buffer
$generate_psi_guess $generate_psi_guess
SOFT_TOUCH psi_det psi_coef
end end

14
src/Dets/diagonalize_CI.irp.f
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@ -66,3 +66,17 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
subroutine diagonalize_CI
implicit none
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j)
enddo
enddo
SOFT_TOUCH psi_coef psi_det CI_electronic_energy CI_energy CI_eigenvectors
end

4
src/Perturbation/cisd_selection.irp.f
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@ -1,7 +1,6 @@
program cisd program cisd
implicit none implicit none
integer :: i,k integer :: i,k
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
double precision, allocatable :: pt2(:), norm_pert(:) double precision, allocatable :: pt2(:), norm_pert(:)
@ -9,16 +8,17 @@ program cisd
integer :: N_st, iter integer :: N_st, iter
N_st = N_states N_st = N_states
allocate (pt2(N_st), norm_pert(N_st)) allocate (pt2(N_st), norm_pert(N_st))
allocate(eigvalues(n_states),eigvectors(n_det,n_states))
pt2 = 1.d0 pt2 = 1.d0
do while (maxval(abs(pt2(1:N_st))) > 1.d-6) do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
E_old = CI_energy(1) E_old = CI_energy(1)
call H_apply_cisd_selection(pt2, norm_pert, H_pert_diag, N_st) call H_apply_cisd_selection(pt2, norm_pert, H_pert_diag, N_st)
call diagonalize_CI
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'N_states = ', N_states print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2 print *, 'PT2 = ', pt2
print *, 'E = ', E_old print *, 'E = ', E_old
print *, 'E+PT2 = ', E_old+pt2 print *, 'E+PT2 = ', E_old+pt2
enddo enddo
deallocate(pt2,norm_pert)
end end