From 402a16fbd4b54768b7857978bd2ff92a8eedb9a3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 22 Sep 2016 16:26:54 +0200 Subject: [PATCH] moved psi_energy --- src/Davidson/u0Hu0.irp.f | 7 +++++++ src/Determinants/slater_rules.irp.f | 7 ------- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index 0fd7e52e..a298f61c 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -187,4 +187,11 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) deallocate (shortcut, sort_idx, sorted, version) end +BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ] + implicit none + BEGIN_DOC +! Energy of the current wave function + END_DOC + call u_0_H_u_0_nstates(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) +END_PROVIDER diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index ab70fe34..6acae282 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1747,10 +1747,3 @@ subroutine get_phase(key1,key2,phase,Nint) call get_excitation(key1, key2, exc, degree, phase, Nint) end -BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ] - implicit none - BEGIN_DOC -! Energy of the current wave function - END_DOC - call u_0_H_u_0_nstates(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) -END_PROVIDER