PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

Fix bug in casscf

Browse Source
This commit is contained in:
Anthony Scemama 2023-11-07 11:50:41 +01:00
parent c0e76b8f26
commit 7690a8d654
1 changed files with 4 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/casscf_cipsi/casscf.irp.f
View File

@ -58,8 +58,10 @@ subroutine run
! if(n_states == 1)then
! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2)
! call ezfio_get_casscf_cipsi_energy(PT2)
call write_double(6,E_PT2(1:N_states),'E + PT2 energy = ')
call write_double(6,PT2(1:N_states),' PT2 = ')
do istate=1,N_states
call write_double(6,E_PT2(istate),'E + PT2 energy = ')
call write_double(6,PT2(istate),' PT2 = ')
enddo
call write_double(6,pt2_max,' PT2_MAX = ')
! endif