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update au to eV

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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
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2
src/cis/cis.irp.f
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@ -74,7 +74,7 @@ subroutine run
print*,'******************************************************' print*,'******************************************************'
print*,'Excitation energies (au) (eV)' print*,'Excitation energies (au) (eV)'
do i = 2, N_states 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 enddo
print*,'' print*,''
endif endif

4
src/cisd/cisd.irp.f
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@ -95,8 +95,8 @@ subroutine run
print*,'******************************' print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)' print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, & print*, i ,(CI_energy(i) - CI_energy(1))*27.211396641308d0, &
(cisdq(i) - cisdq(1)) / 0.0367502d0 (cisdq(i) - cisdq(1)) * 27.211396641308d0
enddo enddo
endif endif