LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 23:25:39 +01:00
Code Releases Activity

Cleaning in CIPSI

Browse Source
This commit is contained in:
Anthony Scemama 2020-03-07 11:40:42 +01:00 committed by Michel Caffarel
parent 77ca529072
commit d9e2024554
2 changed files with 1 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/cipsi/cipsi.irp.f
View File

@ -108,6 +108,7 @@ subroutine run_cipsi
n_det_before = N_det
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
to_select = max(to_select,1)
call ZMQ_selection(to_select, pt2, variance, norm)
PROVIDE psi_coef

2
src/cipsi/energy.irp.f
View File

@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
enddo
else if (h0_type == "Barycentric") then
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else if (h0_type == "Variance") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion
else if (h0_type == "SOP") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
else