PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 01:53:49 +01:00
Code Releases Activity

Merge pull request #194 from Ydrnan/qp2_dev

Browse Source 
cis: add excitation energies in eV
This commit is contained in:
Anthony Scemama 2022-03-28 23:27:51 +02:00 committed by GitHub
commit 5d7da0567a
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 6 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
src/cis/cis.irp.f
View File

@ -62,6 +62,7 @@ subroutine run
else
call H_apply_cis
endif
print*,''
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
@ -69,11 +70,13 @@ subroutine run
print *, i, CI_energy(i)
enddo
if (N_states > 1) then
print*,'******************************'
print*,'Excitation energies '
print*,''
print*,'******************************************************'
print*,'Excitation energies (au) (eV)'
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
print*,''
endif
call ezfio_set_cis_energy(CI_energy)