From 80346a781d07f514d4740ebef13387414d477e17 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 16 Feb 2023 10:46:16 +0100 Subject: [PATCH] Conversion factors --- src/utils/units.irp.f | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) create mode 100644 src/utils/units.irp.f diff --git a/src/utils/units.irp.f b/src/utils/units.irp.f new file mode 100644 index 00000000..1850b28b --- /dev/null +++ b/src/utils/units.irp.f @@ -0,0 +1,22 @@ +BEGIN_PROVIDER [double precision, ha_to_ev] + + implicit none + BEGIN_DOC + ! Converstion from Hartree to eV + END_DOC + + 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 +