From 3cf86817f4ec8be09923b8a67dd372f8f7934e26 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Aur=C3=A9lien=20Delval?=
 <32074290+PurplePachyderm@users.noreply.github.com>
Date: Wed, 13 Oct 2021 15:01:23 +0200
Subject: [PATCH] Fix merge issue with qmckl_ao.org

---
 org/qmckl_ao.org | 66 +++++++++++++++++++-----------------------------
 1 file changed, 26 insertions(+), 40 deletions(-)

diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
index 377908c..c18d3fa 100644
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
@@ -65,7 +65,6 @@ gradients and Laplacian of the atomic basis functions.
 #include "chbrclf.h"
 #include "qmckl_ao_private_func.h"
 
-
 int main() {
     qmckl_context context;
     context = qmckl_context_create();
@@ -119,7 +118,6 @@ int main() {
 
   Computed data:
 
-  
   |--------------------------+----------------------------+-----------------------------------------------------------------------------------------------|
   | ~coefficient_normalized~ | ~[prim_num]~               | Normalized primitive coefficients                                                             |
   | ~nucleus_prim_index~     | ~[nucl_num]~               | Index of the first primitive for each nucleus                                                 |
@@ -138,7 +136,6 @@ int main() {
   | ~coeff_norm_sorted~      | ~[prim_num]~               | Array of normalized coefficients for sorted primitives                                        |
   | ~prim_factor_sorted~     | ~[prim_num]~               | Normalization factors of the sorted primtives                                                 |
 
-
    For H_2 with the following basis set,
 
    #+NAME: basis
@@ -1747,7 +1744,6 @@ end function qmckl_ao_gaussian_vgl
    # Test
    #+begin_src f90 :tangle (eval f_test)
 integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
-
   use qmckl
   use qmckl_probes_f
 
@@ -1783,6 +1779,7 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
      A(i) = 0.0013 * dble(ishft(1,i))
   end do
 
+
   test_qmckl_ao_gaussian_vgl = &
        qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
 
@@ -1837,8 +1834,8 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
 #endif
 
   test_qmckl_ao_gaussian_vgl = 0
-  deallocate(VGL)
 
+  deallocate(VGL)
 end function test_qmckl_ao_gaussian_vgl
    #+end_src
 
@@ -1959,7 +1956,6 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
    :END:
 
     #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args
-
    | qmckl_context | context                              | in  | Global state                                     |
    | int64_t       | prim_num                             | in  | Number of primitives                             |
    | int64_t       | elec_num                             | in  | Number of electrons                              |
@@ -1969,7 +1965,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
    | double        | nucl_coord[3][elec_num]              | in  | Nuclear coordinates                              |
    | double        | expo[prim_num]                       | in  | Exponents of the primitives                      |
    | double        | primitive_vgl[5][elec_num][prim_num] | out | Value, gradients and Laplacian of the primitives |
-    
+
     #+begin_src f90 :comments org :tangle (eval f) :noweb yes
 integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
      prim_num, elec_num, nucl_num, &
@@ -1998,11 +1994,10 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
   do inucl=1,nucl_num
      ! C is zero-based, so shift bounds by one
      do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1)
-
         do ielec = 1, elec_num
-           x = elec_coord(ielec,1) - nucl_coord(inucl,1) 
-           y = elec_coord(ielec,2) - nucl_coord(inucl,2) 
-           z = elec_coord(ielec,3) - nucl_coord(inucl,3) 
+           x = elec_coord(ielec,1) - nucl_coord(inucl,1)
+           y = elec_coord(ielec,2) - nucl_coord(inucl,2)
+           z = elec_coord(ielec,3) - nucl_coord(inucl,3)
 
            r2 = x*x + y*y + z*z
            ar2 = expo(iprim)*r2
@@ -2012,7 +2007,7 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
            two_a = -2.d0 * expo(iprim) * v
 
            primitive_vgl(iprim, ielec, 1) = v
-           primitive_vgl(iprim, ielec, 2) = two_a * x 
+           primitive_vgl(iprim, ielec, 2) = two_a * x
            primitive_vgl(iprim, ielec, 3) = two_a * y
            primitive_vgl(iprim, ielec, 4) = two_a * z
            primitive_vgl(iprim, ielec, 5) = two_a * (3.d0 - 2.d0*ar2)
@@ -2160,7 +2155,7 @@ assert( fabs(prim_vgl[1][26][7] - (-7.5014974095310560E-004)) < 1.e-14 );
 assert( fabs(prim_vgl[2][26][7] - (-3.8250692897610380E-003)) < 1.e-14 );
 assert( fabs(prim_vgl[3][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
 assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
-  
+
 }
 
 
@@ -2173,14 +2168,13 @@ assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
 // l : primitives
 
 k=0;
-
 for (j=0 ; j<elec_num ; ++j) {
   for (i=0 ; i<nucl_num ; ++i) {
-    
+
     r2 = nucl_elec_dist[i][j];
-    
+
     if (r2 < nucl_radius2[i]) {
-      
+
       for (l=0 ; l<prim_num ; ++l) {
         tmp[k].i   = i;
         tmp[k].j   = j;
@@ -2332,7 +2326,6 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
    :END:
 
     #+NAME: qmckl_ao_basis_shell_gaussian_vgl_args
-
    | ~qmckl_context~ | ~context~                           | in  | Global state                                 |
    | ~int64_t~       | ~prim_num~                          | in  | Number of primitives                         |
    | ~int64_t~       | ~shell_num~                         | in  | Number of shells                             |
@@ -2347,7 +2340,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
    | ~double~        | ~expo[prim_num]~                    | in  | Exponents of the primitives                  |
    | ~double~        | ~coef_normalized[prim_num]~         | in  | Coefficients of the primitives               |
    | ~double~        | ~shell_vgl[5][elec_num][shell_num]~ | out | Value, gradients and Laplacian of the shells |
-    
+
     #+begin_src f90 :comments org :tangle (eval f) :noweb yes
 integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
      prim_num, shell_num, elec_num, nucl_num, &
@@ -2382,12 +2375,11 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
 
   do inucl=1,nucl_num
 
-
      do ielec = 1, elec_num
 
-        x = elec_coord(ielec,1) - nucl_coord(inucl,1) 
-        y = elec_coord(ielec,2) - nucl_coord(inucl,2) 
-        z = elec_coord(ielec,3) - nucl_coord(inucl,3) 
+        x = elec_coord(ielec,1) - nucl_coord(inucl,1)
+        y = elec_coord(ielec,2) - nucl_coord(inucl,2)
+        z = elec_coord(ielec,3) - nucl_coord(inucl,3)
 
         r2 = x*x + y*y + z*z
 
@@ -2410,18 +2402,17 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
               v = coef_normalized(iprim) * dexp(-ar2)
               two_a = -2.d0 * expo(iprim) * v
 
-
               shell_vgl(ishell, ielec, 1) = &
                    shell_vgl(ishell, ielec, 1) + v
 
               shell_vgl(ishell, ielec, 2) = &
-                   shell_vgl(ishell, ielec, 2) + two_a * x 
+                   shell_vgl(ishell, ielec, 2) + two_a * x
 
               shell_vgl(ishell, ielec, 3) = &
-                   shell_vgl(ishell, ielec, 3) + two_a * y 
+                   shell_vgl(ishell, ielec, 3) + two_a * y
 
               shell_vgl(ishell, ielec, 4) = &
-                   shell_vgl(ishell, ielec, 4) + two_a * z 
+                   shell_vgl(ishell, ielec, 4) + two_a * z
 
               shell_vgl(ishell, ielec, 5) = &
                    shell_vgl(ishell, ielec, 5) + two_a * (3.d0 - 2.d0*ar2)
@@ -2429,7 +2420,6 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
            end do
 
         end do
-
      end do
 
   end do
@@ -2607,15 +2597,15 @@ printf(" shell_vgl[1][1][26]  %25.15e\n", shell_vgl[1][26][1]);
 printf(" shell_vgl[1][2][26]  %25.15e\n", shell_vgl[2][26][1]);
 printf(" shell_vgl[1][3][26]  %25.15e\n", shell_vgl[3][26][1]);
 printf(" shell_vgl[1][4][26]  %25.15e\n", shell_vgl[4][26][1]);
-  
+
 assert( fabs(shell_vgl[0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 );
 assert( fabs(shell_vgl[1][26][1] - (-6.030177987072189e-03)) < 1.e-14 );
 assert( fabs(shell_vgl[2][26][1] - (-3.074832579537582e-02)) < 1.e-14 );
 assert( fabs(shell_vgl[3][26][1] - ( 2.809546963519935e-02)) < 1.e-14 );
 assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 );
-  
-}  
- 
+
+}
+
      #+end_src
 
 * Polynomial part
@@ -2783,7 +2773,6 @@ end function qmckl_ao_power_f
 
     #+begin_src f90 :tangle (eval f_test)
 integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
-
   use qmckl
   use qmckl_probes_f
 
@@ -3380,7 +3369,6 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
    :END:
 
     #+NAME: qmckl_ao_vgl_args
-
    | ~qmckl_context~ | ~context~                           | in  | Global state                                 |
    | ~int64_t~       | ~ao_num~                            | in  | Number of AOs                                |
    | ~int64_t~       | ~shell_num~                         | in  | Number of shells                             |
@@ -3396,7 +3384,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
    | ~double~        | ~ao_factor[ao_num]~                 | in  | Normalization factor of the AOs              |
    | ~double~        | ~shell_vgl[5][elec_num][shell_num]~ | in  | Value, gradients and Laplacian of the shells |
    | ~double~        | ~ao_vgl[5][elec_num][ao_num]~       | out | Value, gradients and Laplacian of the AOs    |
-    
+
     #+begin_src f90 :comments org :tangle (eval f) :noweb yes
 integer function qmckl_compute_ao_vgl_f(context, &
      ao_num, shell_num, elec_num, nucl_num, &
@@ -3447,7 +3435,6 @@ integer function qmckl_compute_ao_vgl_f(context, &
   ! TODO : Use numerical precision here
   cutoff = -dlog(1.d-15)
 
-
   do ielec = 1, elec_num
      e_coord(1) = elec_coord(ielec,1)
      e_coord(2) = elec_coord(ielec,2)
@@ -3647,7 +3634,7 @@ norm = sqrt(3.)
 print ( "[0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) )
 print ( "[1][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) )
 
-print ( "[0][26][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1]) )) 
+print ( "[0][26][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1]) ))
 print ( "[1][26][220] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + norm*f(a,x,y) * (x[1] - y[1])) )
 
 print ( "[0][26][221] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) )
@@ -3725,7 +3712,6 @@ printf(" ao_vgl ao_vgl[0][26][224] %25.15e\n", ao_vgl[0][26][224]);
 printf(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[1][26][224]);
 printf("\n");
 
-
 assert( fabs(ao_vgl[0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 );
 assert( fabs(ao_vgl[1][26][219] - (-4.928035238010602e-08)) < 1.e-14 );
 assert( fabs(ao_vgl[0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 );
@@ -3738,8 +3724,8 @@ assert( fabs(ao_vgl[0][26][223] - (-4.021908374204471e-09)) < 1.e-14 );
 assert( fabs(ao_vgl[1][26][223] - ( 2.154644255710413e-08)) < 1.e-14 );
 assert( fabs(ao_vgl[0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
 assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
-}  
- 
+}
+
      #+end_src
 
 * End of files                                                     :noexport: