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Added save_energy in mo_optimization

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Anthony Scemama 2025-04-12 11:35:49 +02:00
parent 745adbcf31
commit 6c1b5cb770
1 changed files with 9 additions and 0 deletions
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src/mo_optimization/save_energy.irp.f Normal file
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subroutine save_energy(E,pt2)
implicit none
BEGIN_DOC
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E(N_states), pt2(N_states)
call ezfio_set_fci_energy(E(1:N_states))
call ezfio_set_fci_energy_pt2(E(1:N_states)+pt2(1:N_states))
end