PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-15 02:23:51 +01:00
Code Releases Activity

update au to eV

Browse Source
This commit is contained in:
Yann Damour 2022-05-19 10:28:05 +02:00
parent eda7ea7440
commit 62dbf11942
2 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/cis/cis.irp.f
View File

@ -74,7 +74,7 @@ subroutine run
print*,'******************************************************'
print*,'Excitation energies (au) (eV)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1)) * 27.211396641308d0
enddo
print*,''
endif

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

@ -95,8 +95,8 @@ subroutine run
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
(cisdq(i) - cisdq(1)) / 0.0367502d0
print*, i ,(CI_energy(i) - CI_energy(1))*27.211396641308d0, &
(cisdq(i) - cisdq(1)) * 27.211396641308d0
enddo
endif