PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity

minor modifs in cipsi_tc_bi_ortho/selection.irp.f

Browse Source
This commit is contained in:
eginer 2024-03-22 18:33:17 +01:00
parent e0af6d8425
commit 64523de3ae
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/local/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -960,7 +960,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! endif ! endif
e_pert(istate) = 0.25 * val / delta_E e_pert(istate) = 0.25 * val / delta_E
! e_pert(istate) = 0.5d0 * (tmp - delta_E) ! e_pert(istate) = 0.5d0 * (tmp - delta_E)
if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then if(dsqrt(tmp).gt.1.d-4.and.dabs(psi_h_alpha).gt.1.d-4)then
coef(istate) = e_pert(istate) / psi_h_alpha coef(istate) = e_pert(istate) / psi_h_alpha
else else
coef(istate) = alpha_h_psi / delta_E coef(istate) = alpha_h_psi / delta_E