From 2c7a1eb2c6b737fa750a497817be356726a3556e Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Fri, 11 Feb 2022 16:06:19 +0100
Subject: [PATCH] Fix factor_en_deriv_e.

---
 org/qmckl_jastrow.org | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org
index ed0e948..c83ba45 100644
--- a/org/qmckl_jastrow.org
+++ b/org/qmckl_jastrow.org
@@ -2534,11 +2534,11 @@ assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
 
 *** Get
     #+begin_src c :comments org :tangle (eval h_func) :noweb yes
-qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, double* const factor_en_deriv_e);
+qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, double* const factor_en_deriv_e, int64_t* size_max);
     #+end_src
 
     #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
-qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, double* const factor_en_deriv_e)
+qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, double* const factor_en_deriv_e, int64_t* size_max)
 {
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return QMCKL_NULL_CONTEXT;
@@ -2554,6 +2554,7 @@ qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, doubl
 
   int64_t sze = ctx->electron.walk_num * 4 * ctx->electron.num;
   memcpy(factor_en_deriv_e, ctx->jastrow.factor_en_deriv_e, sze*sizeof(double));
+  (*size_max) = sze;
 
   return QMCKL_SUCCESS;
 }
@@ -2703,7 +2704,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
   do nw =1, walk_num
   do a = 1, nucl_num
      do i = 1, elec_num
-        x = en_distance_rescaled(nw, i, a)
+        x = en_distance_rescaled(i,a,nw)
         if(abs(x) < 1.0d-18) continue
         power_ser_g = 0.0d0
         den = 1.0d0 + aord_vector(2, type_nucl_vector(a)) * x
@@ -2713,20 +2714,20 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
         xinv = 1.0d0 / x
 
         do ii = 1, 4
-          dx(ii) = en_distance_rescaled_deriv_e(nw, ii, i, a)
+          dx(ii) = en_distance_rescaled_deriv_e(ii,i,a,nw)
         end do
 
         lap1 = 0.0d0
         lap2 = 0.0d0
         lap3 = 0.0d0
         do ii = 1, 3
-          x = en_distance_rescaled(nw, i, a)
+          x = en_distance_rescaled(i, a, nw)
           do p = 2, aord_num
             y = p * aord_vector(p + 1, type_nucl_vector(a)) * x
             power_ser_g(ii) = power_ser_g(ii) + y * dx(ii)
             lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
             lap2 = lap2 + y
-            x = x * en_distance_rescaled(nw, i, a)
+            x = x * en_distance_rescaled(i, a, nw)
           end do
 
           lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
@@ -2920,7 +2921,8 @@ assert(qmckl_jastrow_provided(context));
 
 // calculate factor_en_deriv_e
 double factor_en_deriv_e[walk_num][4][elec_num];
-rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
+size_max=0;
+rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]),&size_max);
 
 // check factor_en_deriv_e
 assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);