From 65a5b87a434c32711982aa8c24861c2932af7afc Mon Sep 17 00:00:00 2001
From: Emmanuel Giner LCT <eginer@obelixdev.local>
Date: Fri, 25 Oct 2019 01:30:30 +0200
Subject: [PATCH] put the correct weight in the 2RDM

---
 src/casscf/get_energy.irp.f                   | 12 +++++++++---
 src/two_body_rdm/orb_range_2_rdm.irp.f        |  8 ++++----
 src/two_body_rdm/orb_range_2_rdm_openmp.irp.f |  8 ++++----
 3 files changed, 17 insertions(+), 11 deletions(-)

diff --git a/src/casscf/get_energy.irp.f b/src/casscf/get_energy.irp.f
index 3ff42fbc..1f572c9e 100644
--- a/src/casscf/get_energy.irp.f
+++ b/src/casscf/get_energy.irp.f
@@ -5,11 +5,17 @@ program print_2rdm
  !
  ! useful to test the active part of the spin trace 2 rdms
  END_DOC
- no_vvvv_integrals = .True.
+!no_vvvv_integrals = .True.
  read_wf = .True.
- touch read_wf no_vvvv_integrals
+!touch read_wf no_vvvv_integrals
 !call routine
- call routine_bis
+!call routine_bis
+ call print_grad
+end
+
+subroutine print_grad
+ implicit none
+ 
 end
 
 subroutine routine_bis
diff --git a/src/two_body_rdm/orb_range_2_rdm.irp.f b/src/two_body_rdm/orb_range_2_rdm.irp.f
index d441e1df..b4ec8d87 100644
--- a/src/two_body_rdm/orb_range_2_rdm.irp.f
+++ b/src/two_body_rdm/orb_range_2_rdm.irp.f
@@ -9,7 +9,7 @@
 !                                     = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
  END_DOC 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  ispin = 1 
@@ -26,7 +26,7 @@
 !                                     = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
  END_DOC 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  ispin = 2
@@ -43,7 +43,7 @@
 !                                     = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
  END_DOC 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  print*,''
@@ -70,7 +70,7 @@
  END_DOC
  double precision, allocatable :: state_weights(:) 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  ispin = 4 
diff --git a/src/two_body_rdm/orb_range_2_rdm_openmp.irp.f b/src/two_body_rdm/orb_range_2_rdm_openmp.irp.f
index 386e2a54..baa26ced 100644
--- a/src/two_body_rdm/orb_range_2_rdm_openmp.irp.f
+++ b/src/two_body_rdm/orb_range_2_rdm_openmp.irp.f
@@ -7,7 +7,7 @@
 !                                     = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
  END_DOC 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  ispin = 1 
@@ -24,7 +24,7 @@
 !                                     = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
  END_DOC 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  ispin = 2
@@ -41,7 +41,7 @@
 !                                     = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
  END_DOC 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  print*,''
@@ -68,7 +68,7 @@
  END_DOC
  double precision, allocatable :: state_weights(:) 
  allocate(state_weights(N_states))
- state_weights = 1.d0/dble(N_states)
+ state_weights = state_average_weight
  integer :: ispin
  ! condition for alpha/beta spin
  ispin = 4