From d3188937f74782ec600effffd167d7080b3a7fd1 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 23 Sep 2021 10:47:08 +0200
Subject: [PATCH] Fix normalization in AOs

---
 org/qmckl_ao.org | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
index 3e714db..e913c0e 100644
--- a/org/qmckl_ao.org
+++ b/org/qmckl_ao.org
@@ -3617,14 +3617,14 @@ nucl_1    = np.array( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.33412
 
 #double prim_vgl[prim_num][5][walk_num][elec_num];
 x = elec_26_w1 ; y = nucl_1
-a = [( 403.830000, 0.001473 * 5.9876577632594533e+04),
-     ( 121.170000, 0.012672 * 7.2836806319891484e+03),
-     (  46.345000, 0.058045 * 1.3549226646722386e+03),
-     (  19.721000, 0.170510 * 3.0376315094739988e+02),
-     (   8.862400, 0.318596 * 7.4924579607137730e+01),
-     (   3.996200, 0.384502 * 1.8590543353806009e+01),
-     (   1.763600, 0.273774 * 4.4423176930919421e+00),
-     (   0.706190, 0.074397 * 8.9541051939952665e-01)]
+a = [( 403.830000, 0.001473 * 5.9876577632594533e+04, 1.0),
+     ( 121.170000, 0.012672 * 7.2836806319891484e+03, 1.7320508075688774e+00),
+     (  46.345000, 0.058045 * 1.3549226646722386e+03, 1.7320508075688774e+00),
+     (  19.721000, 0.170510 * 3.0376315094739988e+02, 1.0),
+     (   8.862400, 0.318596 * 7.4924579607137730e+01, 1.7320508075688774e+00),
+     (   3.996200, 0.384502 * 1.8590543353806009e+01, 1.0),
+     (   1.763600, 0.273774 * 4.4423176930919421e+00, 1.0),
+     (   0.706190, 0.074397 * 8.9541051939952665e-01, 1.7320508075688774e+00)]
 
 print ( "[0][0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) )
 print ( "[1][0][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])) )
@@ -3709,14 +3709,14 @@ printf("\n");
 
 assert( fabs(ao_vgl[0][0][26][219] - (  1.020298798341620e-08)) < 1.e-14 );
 assert( fabs(ao_vgl[1][0][26][219] - ( -4.928035238010602e-08)) < 1.e-14 );
-assert( fabs(ao_vgl[0][0][26][220] - (  8.756345547784206e-09)) < 1.e-14 );
-assert( fabs(ao_vgl[1][0][26][220] - ( -4.460158690983819e-08)) < 1.e-14 );
-assert( fabs(ao_vgl[0][0][26][221] - ( -2.705677490544664e-09)) < 1.e-14 );
-assert( fabs(ao_vgl[1][0][26][221] - (  1.378172082017231e-08)) < 1.e-14 );
+assert( fabs(ao_vgl[0][0][26][220] - (  1.516643537739178e-08)) < 1.e-14 );
+assert( fabs(ao_vgl[1][0][26][220] - ( -7.725221462603871e-08)) < 1.e-14 );
+assert( fabs(ao_vgl[0][0][26][221] - ( -4.686370882518819e-09)) < 1.e-14 );
+assert( fabs(ao_vgl[1][0][26][221] - (  2.387064067626827e-08)) < 1.e-14 );
 assert( fabs(ao_vgl[0][0][26][222] - (  7.514816980753531e-09)) < 1.e-14 );
 assert( fabs(ao_vgl[1][0][26][222] - ( -4.025889138635182e-08)) < 1.e-14 );
-assert( fabs(ao_vgl[0][0][26][223] - ( -2.322049882502961e-09)) < 1.e-14 );
-assert( fabs(ao_vgl[1][0][26][223] - (  1.243984441042288e-08)) < 1.e-14 );
+assert( fabs(ao_vgl[0][0][26][223] - ( -4.021908374204471e-09)) < 1.e-14 );
+assert( fabs(ao_vgl[1][0][26][223] - (  2.154644255710413e-08)) < 1.e-14 );
 assert( fabs(ao_vgl[0][0][26][224] - (  7.175045873560788e-10)) < 1.e-14 );
 assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 );
 }