LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-02 11:25:26 +02:00
Code Issues Releases Wiki Activity

fixed bug in dressed_matrix

Browse Source
This commit is contained in:
Manu 2015-07-20 13:35:38 +02:00
parent a08101a3b7
commit 3d64bcd83a
2 changed files with 1 additions and 37 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -63,7 +63,7 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
i =idx_ref(ii)
h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
do jj = 1, N_det_non_ref
j =idx_ref(jj)
j =idx_non_ref(jj)
h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
enddo

36
plugins/Psiref_Utils/psi_ref.irp.f
View File

@ -1,36 +0,0 @@
use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_ref ]
implicit none
BEGIN_DOC
! Reference wave function, defined as determinants with coefficients > 0.05
! idx_ref gives the indice of the ref determinant in psi_det.
END_DOC
integer :: i, k, l
logical :: good
N_det_ref = 0
do i=1,N_det
good = .False.
do l = 1, N_states
psi_ref_coef(i,l) = 0.d0
good = good.or.(dabs(psi_coef(i,l)) > 0.05d0)
enddo
if (good) then
N_det_ref = N_det_ref+1
do k=1,N_int
psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
enddo
idx_ref(N_det_ref) = i
do k=1,N_states
psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
enddo
endif
enddo
call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
END_PROVIDER