From 7a67d69c0a794bbb0e6cbe24a5b9a62142479f44 Mon Sep 17 00:00:00 2001 From: ydamour Date: Thu, 19 May 2022 11:12:20 +0200 Subject: [PATCH] au to Debye --- src/determinants/dipole_moments.irp.f | 10 +++++++--- src/utils/units.irp.f | 12 ++++++++++++ 2 files changed, 19 insertions(+), 3 deletions(-) diff --git a/src/determinants/dipole_moments.irp.f b/src/determinants/dipole_moments.irp.f index 06fca0cd..b411dda4 100644 --- a/src/determinants/dipole_moments.irp.f +++ b/src/determinants/dipole_moments.irp.f @@ -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 diff --git a/src/utils/units.irp.f b/src/utils/units.irp.f index 914fd041..1850b28b 100644 --- a/src/utils/units.irp.f +++ b/src/utils/units.irp.f @@ -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 +