From fc7c8313e32f7d30cefee6498ecc4967962e5faa Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 3 Dec 2021 15:30:31 +0100 Subject: [PATCH] Fixed bug in det-csf provider --- src/csf/conversion.irp.f | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/csf/conversion.irp.f b/src/csf/conversion.irp.f index 7fdca2af..c8bc9199 100644 --- a/src/csf/conversion.irp.f +++ b/src/csf/conversion.irp.f @@ -4,7 +4,10 @@ BEGIN_PROVIDER [ double precision, psi_csf_coef, (N_csf, N_states) ] ! Wafe function in CSF basis END_DOC - call convertWFfromDETtoCSF(N_states,psi_coef, psi_csf_coef) + double precision, allocatable :: buffer(:,:) + allocate ( buffer(N_det, N_states) ) + buffer(1:N_det, 1:N_states) = psi_coef(1:N_det, 1:N_states) + call convertWFfromDETtoCSF(N_states, buffer, psi_csf_coef) END_PROVIDER subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)