PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:53:54 +01:00
Code Releases Activity

pseudo check of the symmetry

Browse Source
This commit is contained in:
eginer 2019-04-26 17:56:57 +02:00
parent 4fd5c4b75b
commit 0d2a2fe327
2 changed files with 6 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/cipsi/selection.irp.f
View File

@ -618,6 +618,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
! endif
end do
if(pseudo_sym)then
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
sum_e_pert = 10.d0
endif
endif
if(sum_e_pert <= buf%mini) then
call add_to_selection_buffer(buf, det, sum_e_pert)

2
src/tools/print_ci_vectors.irp.f
View File

@ -27,7 +27,7 @@ subroutine routine
do i = 1, N_det
print *, 'Determinant ', i
call debug_det(psi_det(1,1,i),N_int)
print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states)
print '(4E20.12,X)', dabs(psi_coef(i,k), k=1,N_states)
print *, ''
print *, ''
enddo