From 4349e13c93fcd1fcc67e3211d7ec699b5d9d3425 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 10 Jul 2020 14:06:39 -0500 Subject: [PATCH] minor change in handling of calls to diagonalize_ci --- src/davidson/diagonalize_ci.irp.f | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 63b084fc..d49b0690 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -411,6 +411,15 @@ END_PROVIDER END_PROVIDER +subroutine diagonalize_ci + implicit none + if (is_complex) then + call diagonalize_ci_complex + else + call diagonalize_ci_real + endif +end + subroutine diagonalize_CI_complex implicit none BEGIN_DOC @@ -429,7 +438,7 @@ subroutine diagonalize_CI_complex SOFT_TOUCH psi_coef_complex CI_electronic_energy_complex ci_energy CI_eigenvectors_complex CI_s2_complex psi_energy psi_s2 end -subroutine diagonalize_CI +subroutine diagonalize_CI_real implicit none BEGIN_DOC ! Replace the coefficients of the |CI| states by the coefficients of the