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au to Debye

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This commit is contained in:
Yann Damour 2022-05-19 11:12:20 +02:00
parent 1f03a89321
commit 7a67d69c0a
2 changed files with 19 additions and 3 deletions
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10
src/determinants/dipole_moments.irp.f
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@ -66,9 +66,13 @@ END_PROVIDER
write(*,'(i16)',advance='no') i
end do
write(*,*) ''
write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (au) = ',x_dipole_moment
write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (au) = ',y_dipole_moment
write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (au) = ',z_dipole_moment
write(*,*) ''
write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (D) = ',x_dipole_moment * au_to_D
write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (D) = ',y_dipole_moment * au_to_D
write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (D) = ',z_dipole_moment * au_to_D
!print*, 'x_dipole_moment = ',x_dipole_moment
!print*, 'y_dipole_moment = ',y_dipole_moment
!print*, 'z_dipole_moment = ',z_dipole_moment

12
src/utils/units.irp.f
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@ -8,3 +8,15 @@ BEGIN_PROVIDER [double precision, ha_to_ev]
ha_to_ev = 27.211396641308d0
END_PROVIDER
BEGIN_PROVIDER [double precision, au_to_D]
implicit none
BEGIN_DOC
! Converstion from au to Debye
END_DOC
au_to_D = 2.5415802529d0
END_PROVIDER