From bd6ccc6b926811164b311455c057baef40512975 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 3 Dec 2021 14:49:17 +0100 Subject: [PATCH] Added psi_csf_coef --- src/csf/conversion.irp.f | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/csf/conversion.irp.f b/src/csf/conversion.irp.f index fecc6123..7fdca2af 100644 --- a/src/csf/conversion.irp.f +++ b/src/csf/conversion.irp.f @@ -1,3 +1,12 @@ +BEGIN_PROVIDER [ double precision, psi_csf_coef, (N_csf, N_states) ] + implicit none + BEGIN_DOC + ! Wafe function in CSF basis + END_DOC + + call convertWFfromDETtoCSF(N_states,psi_coef, psi_csf_coef) +END_PROVIDER + subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out) use cfunctions use bitmasks