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Code Issues Releases Wiki Activity

Corrected bug in CAS_SD

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This commit is contained in:
Anthony Scemama 2016-11-15 17:40:14 +01:00
parent b13e351f59
commit 83ff5065b9
2 changed files with 3 additions and 8 deletions
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5
plugins/CAS_SD_ZMQ/selection.irp.f
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@ -202,11 +202,6 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
if(vect(1, p1) == 0d0) cycle
call apply_particle(mask, sp, p1, det, ok, N_int)
logical, external :: is_in_wavefunction
if (is_in_wavefunction(det,N_int)) then
cycle
endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
max_e_pert = 0d0

6
plugins/Selectors_CASSD/selectors.irp.f
View File

@ -42,9 +42,9 @@ END_PROVIDER
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
enddo
if (good) then
@ -57,7 +57,7 @@ END_PROVIDER
psi_selectors(k,1,m) = psi_det_sorted(k,1,i)
psi_selectors(k,2,m) = psi_det_sorted(k,2,i)
enddo
psi_selectors_coef(m,:) = psi_coef_sorted(m,:)
psi_selectors_coef(m,:) = psi_coef_sorted(i,:)
endif
enddo
if (N_det /= m) then