From ccfeef0d4fd6ddb83ea2ba893fcf22974148f4ec Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 30 Jul 2021 18:34:45 +0200
Subject: [PATCH] Added Eq refs

---
 src/JASTROW/jastrow_mu.irp.f       |  8 ++++++++
 src/PROPERTIES/properties_mu.irp.f | 21 +++++++++++++++++++++
 2 files changed, 29 insertions(+)

diff --git a/src/JASTROW/jastrow_mu.irp.f b/src/JASTROW/jastrow_mu.irp.f
index 13507f0..b88f81a 100644
--- a/src/JASTROW/jastrow_mu.irp.f
+++ b/src/JASTROW/jastrow_mu.irp.f
@@ -1,10 +1,13 @@
 ! Mu Jastrow
 ! --------------
 
+! See Giner JCP 2021
+
 BEGIN_PROVIDER [ double precision , jast_elec_Mu_value, (elec_num_8)  ]
 implicit none
  BEGIN_DOC  
 ! J(i) = \sum_j a.rij/(1+b^2.rij) - \sum_A (a.riA/(1+a.riA))^2
+! Eq (11) 
  END_DOC
  integer :: i,j
  double precision :: a, b, rij, tmp
@@ -34,6 +37,7 @@ END_PROVIDER
  implicit none
  BEGIN_DOC  
 ! Gradient of the Jastrow factor
+! Eq (A1) 
  END_DOC
 
  integer :: i,j
@@ -65,6 +69,7 @@ BEGIN_PROVIDER [ double precision , jast_elec_Mu_lapl, (elec_num_8) ]
  implicit none
  BEGIN_DOC  
 ! Laplacian of the Jastrow factor
+! Eq (A10) 
  END_DOC
 
  integer :: i,j
@@ -100,6 +105,9 @@ END_PROVIDER
 &BEGIN_PROVIDER [double precision, grad_j_mu_y,(elec_num, elec_num)]
 &BEGIN_PROVIDER [double precision, grad_j_mu_z,(elec_num, elec_num)]
  implicit none
+ BEGIN_DOC
+! Needed for 3-body terms
+ END_DOC
  integer :: i,j
  double precision :: rij, mu,scal
  mu = mu_erf
diff --git a/src/PROPERTIES/properties_mu.irp.f b/src/PROPERTIES/properties_mu.irp.f
index c477d0d..60890c7 100644
--- a/src/PROPERTIES/properties_mu.irp.f
+++ b/src/PROPERTIES/properties_mu.irp.f
@@ -2,6 +2,7 @@ BEGIN_PROVIDER [ double precision, Energy_mu ]
   implicit none
   BEGIN_DOC
   ! E mu
+  ! Eq.(26-30)
   END_DOC
 
   integer                        :: i
@@ -20,6 +21,8 @@ END_PROVIDER
 
 BEGIN_PROVIDER [double precision, E_nucl_elec]
  implicit none
+ !TODO
+
  integer :: i,j
  E_nucl_elec = 0.d0
  do i = 1, elec_num
@@ -35,6 +38,9 @@ END_PROVIDER
 &BEGIN_PROVIDER [double precision, Eff_pot_mu_elec_simple, (elec_num)]
  implicit none
  include '../constants.F'
+ BEGIN_DOC
+ ! Eq.(32)
+ END_DOC
  integer :: i,j
  double precision :: rij, mu
  mu = mu_erf
@@ -58,6 +64,9 @@ END_PROVIDER
  BEGIN_PROVIDER [double precision, Eff_pot_mu ]
  implicit none
  include '../constants.F'
+ BEGIN_DOC
+ ! Eq.(32) 
+ END_DOC
  integer :: i
  Eff_pot_mu = 0.d0
  do i=1,elec_num
@@ -71,6 +80,9 @@ END_PROVIDER
 
 BEGIN_PROVIDER [double precision, Eff_pot_mu_simple ]
  implicit none
+ BEGIN_DOC
+ ! Eq.(32)
+ END_DOC
  include '../constants.F'
  integer :: i
  Eff_pot_mu_simple = 0.d0
@@ -85,6 +97,9 @@ END_PROVIDER
 
 BEGIN_PROVIDER [double precision, eff_pot_deriv_mu_elec, (elec_num) ]
  implicit none
+ BEGIN_DOC
+ ! Eq.(33)
+ END_DOC
  integer :: i,j
  double precision :: rij, mu
  mu = mu_erf
@@ -105,6 +120,9 @@ END_PROVIDER
 
 BEGIN_PROVIDER [double precision, three_body_mu ]
  implicit none
+ BEGIN_DOC
+ ! Eq.(30)
+ END_DOC
  integer :: i,j,k
  three_body_mu = 0.d0
  do i = 1, elec_num
@@ -131,6 +149,9 @@ END_PROVIDER
 
 BEGIN_PROVIDER [double precision, eff_pot_deriv_mu]
  implicit none
+ BEGIN_DOC
+ ! Eq.(33)
+ END_DOC
  integer :: i
  eff_pot_deriv_mu = 0.d0
  do i = 1, elec_num