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Merge pull request #194 from Ydrnan/qp2_dev

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cis: add excitation energies in eV
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Anthony Scemama 2022-03-28 23:27:51 +02:00 committed by GitHub
commit 5d7da0567a
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1 changed files with 6 additions and 3 deletions
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9
src/cis/cis.irp.f
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@ -62,6 +62,7 @@ subroutine run
else else
call H_apply_cis call H_apply_cis
endif endif
print*,''
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print*,'******************************' print*,'******************************'
print *, 'Energies of the states:' print *, 'Energies of the states:'
@ -69,11 +70,13 @@ subroutine run
print *, i, CI_energy(i) print *, i, CI_energy(i)
enddo enddo
if (N_states > 1) then if (N_states > 1) then
print*,'******************************' print*,''
print*,'Excitation energies ' print*,'******************************************************'
print*,'Excitation energies (au) (eV)'
do i = 2, N_states do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1) print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
enddo enddo
print*,''
endif endif
call ezfio_set_cis_energy(CI_energy) call ezfio_set_cis_energy(CI_energy)