PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-22 10:47:38 +02:00
Code Releases Activity

provder for Ha to eV

Browse Source
This commit is contained in:
Yann Damour 2022-05-19 10:42:29 +02:00 committed by Anthony Scemama
parent f4b5cf7abf
commit a7ec66026f
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/cisd/cisd.irp.f
View File

@ -120,8 +120,8 @@ subroutine run
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))*27.211396641308d0, &
(cisdq(i) - cisdq(1)) * 27.211396641308d0
print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
(cisdq(i) - cisdq(1)) * ha_to_ev
enddo
endif