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Fix bug in casscf

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