mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
124 lines
3.5 KiB
Fortran
124 lines
3.5 KiB
Fortran
use bitmasks
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (psi_det_size,N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Reference determinants sorted to accelerate the search of a random determinant in the wave
|
|
! function.
|
|
END_DOC
|
|
call sort_dets_by_det_search_key(N_det_ref, psi_ref, psi_ref_coef, &
|
|
psi_ref_sorted_bit, psi_ref_coef_sorted_bit)
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
|
|
&BEGIN_PROVIDER [ integer, idx_non_ref, (psi_det_size) ]
|
|
&BEGIN_PROVIDER [ integer, N_det_non_ref ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Set of determinants which are not part of the reference, defined from the application
|
|
! of the reference bitmask on the determinants.
|
|
! idx_non_ref gives the indice of the determinant in psi_det.
|
|
END_DOC
|
|
integer :: i_non_ref,j,k
|
|
integer :: degree
|
|
logical :: in_ref
|
|
i_non_ref =0
|
|
do k=1,N_det
|
|
in_ref = .False.
|
|
do j=1,N_det_ref
|
|
call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int)
|
|
if (degree == 0) then
|
|
in_ref = .True.
|
|
exit
|
|
endif
|
|
enddo
|
|
if (.not.in_ref) then
|
|
double precision :: hij
|
|
i_non_ref += 1
|
|
do j=1,N_int
|
|
psi_non_ref(j,1,i_non_ref) = psi_det(j,1,k)
|
|
psi_non_ref(j,2,i_non_ref) = psi_det(j,2,k)
|
|
enddo
|
|
do j=1,N_states
|
|
psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j)
|
|
enddo
|
|
idx_non_ref(i_non_ref) = k
|
|
endif
|
|
enddo
|
|
N_det_non_ref = i_non_ref
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (psi_det_size,N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Reference determinants sorted to accelerate the search of a random determinant in the wave
|
|
! function.
|
|
END_DOC
|
|
call sort_dets_by_det_search_key(N_det_ref, psi_non_ref, psi_non_ref_coef, &
|
|
psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit)
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, H_matrix_ref, (N_det_ref,N_det_ref)]
|
|
implicit none
|
|
integer :: i,j
|
|
double precision :: hij
|
|
do i = 1, N_det_ref
|
|
do j = 1, N_det_ref
|
|
call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
|
|
H_matrix_ref(i,j) = hij
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, psi_coef_ref_diagonalized, (N_det_ref,N_states)]
|
|
&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)]
|
|
implicit none
|
|
integer :: i,j
|
|
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
|
allocate (eigenvectors(size(H_matrix_ref,1),N_det_ref))
|
|
allocate (eigenvalues(N_det_ref))
|
|
call lapack_diag(eigenvalues,eigenvectors, &
|
|
H_matrix_ref,size(H_matrix_ref,1),N_det_ref)
|
|
do i = 1, N_states
|
|
psi_ref_energy_diagonalized(i) = eigenvalues(i)
|
|
do j = 1, N_det_ref
|
|
psi_coef_ref_diagonalized(j,i) = eigenvectors(j,i)
|
|
enddo
|
|
enddo
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, psi_ref_energy, (N_states)]
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision :: hij,norm,u_dot_v
|
|
psi_ref_energy = 0.d0
|
|
|
|
|
|
do k = 1, N_states
|
|
norm = 0.d0
|
|
do i = 1, N_det_ref
|
|
norm += psi_ref_coef(i,k) * psi_ref_coef(i,k)
|
|
do j = 1, N_det_ref
|
|
psi_ref_energy(k) += psi_ref_coef(i,k) * psi_ref_coef(j,k) * H_matrix_ref(i,j)
|
|
enddo
|
|
enddo
|
|
psi_ref_energy(k) = psi_ref_energy(k) /norm
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|