mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-06 00:06:19 +02:00
62 lines
1.3 KiB
Fortran
62 lines
1.3 KiB
Fortran
program det_svd
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Computes the SVD of the Alpha x Beta determinant coefficient matrix
|
|
END_DOC
|
|
integer :: i,j,k
|
|
|
|
read_wf = .True.
|
|
TOUCH read_wf
|
|
|
|
print *, 'SVD matrix before filling'
|
|
print *, '========================='
|
|
print *, ''
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_det_alpha = ', N_det_alpha_unique
|
|
print *, 'N_det_beta = ', N_det_beta_unique
|
|
print *, ''
|
|
|
|
! do i=1,N_det_alpha_unique
|
|
! do j=1,N_det_beta_unique
|
|
! print *, i,j,psi_svd_matrix(i,j,:)
|
|
! enddo
|
|
! enddo
|
|
|
|
print *, ''
|
|
print *, 'Energy = ', ci_energy
|
|
print *, ''
|
|
|
|
print *, psi_svd_coefs(1:20,1)
|
|
|
|
call generate_all_alpha_beta_det_products
|
|
print *, ''
|
|
print *, 'Energy = ', ci_energy
|
|
print *, ''
|
|
|
|
print *, 'SVD matrix after filling'
|
|
print *, '========================'
|
|
print *, ''
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_det_alpha = ', N_det_alpha_unique
|
|
print *, 'N_det_beta = ', N_det_beta_unique
|
|
print *, ''
|
|
print *, ''
|
|
call diagonalize_ci
|
|
print *, 'Energy = ', ci_energy
|
|
|
|
do i=1,N_det_alpha_unique
|
|
do j=1,N_det_beta_unique
|
|
do k=1,N_states
|
|
if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
|
|
psi_svd_matrix(i,j,k) = 0.d0
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print *, ''
|
|
print *, psi_svd_coefs(1:20,1)
|
|
call save_wavefunction
|
|
|
|
end
|