From 2e32cd2267c66ded516c5b4babced4d256b7ccb6 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner LCT <eginer@obelixdev.local>
Date: Fri, 30 Aug 2019 20:00:29 +0200
Subject: [PATCH] changed some radiis for DFT

---
 .../integration_radial.irp.f                  |  2 +-
 src/dft_utils_in_r/mo_in_r.irp.f              |  1 +
 src/nuclei/atomic_radii.irp.f                 | 53 ++++++++++++++++++-
 3 files changed, 54 insertions(+), 2 deletions(-)

diff --git a/src/becke_numerical_grid/integration_radial.irp.f b/src/becke_numerical_grid/integration_radial.irp.f
index c1add0cf..44c83070 100644
--- a/src/becke_numerical_grid/integration_radial.irp.f
+++ b/src/becke_numerical_grid/integration_radial.irp.f
@@ -64,7 +64,7 @@
  enddo
 
  ! Ga-Kr
- do i = 31, 36
+ do i = 31, 100
   alpha_knowles(i) = 7.d0
  enddo
 
diff --git a/src/dft_utils_in_r/mo_in_r.irp.f b/src/dft_utils_in_r/mo_in_r.irp.f
index 60cd59f2..bfcc8abb 100644
--- a/src/dft_utils_in_r/mo_in_r.irp.f
+++ b/src/dft_utils_in_r/mo_in_r.irp.f
@@ -32,6 +32,7 @@
  ! k = 1 : x, k= 2, y, k  3, z
  END_DOC
  integer :: m
+ print*,'mo_num,n_points_final_grid',mo_num,n_points_final_grid
  mos_grad_in_r_array = 0.d0
  do m=1,3
   call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)
diff --git a/src/nuclei/atomic_radii.irp.f b/src/nuclei/atomic_radii.irp.f
index 439b5cec..c189effd 100644
--- a/src/nuclei/atomic_radii.irp.f
+++ b/src/nuclei/atomic_radii.irp.f
@@ -50,7 +50,58 @@ BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)]
  slater_bragg_radii(33)  = 1.15d0
  slater_bragg_radii(34)  = 1.15d0
  slater_bragg_radii(35)  = 1.15d0
- slater_bragg_radii(36)  = 1.15d0
+ slater_bragg_radii(36)  = 1.10d0
+
+ slater_bragg_radii(37)  = 2.35d0
+ slater_bragg_radii(38)  = 2.00d0
+ slater_bragg_radii(39)  = 1.80d0
+ slater_bragg_radii(40)  = 1.55d0
+ slater_bragg_radii(41)  = 1.45d0
+ slater_bragg_radii(42)  = 1.45d0
+ slater_bragg_radii(43)  = 1.35d0
+ slater_bragg_radii(44)  = 1.30d0
+ slater_bragg_radii(45)  = 1.35d0
+ slater_bragg_radii(46)  = 1.40d0
+ slater_bragg_radii(47)  = 1.60d0
+ slater_bragg_radii(48)  = 1.55d0
+ slater_bragg_radii(49)  = 1.55d0
+ slater_bragg_radii(50)  = 1.45d0
+ slater_bragg_radii(51)  = 1.45d0
+ slater_bragg_radii(52)  = 1.40d0
+ slater_bragg_radii(53)  = 1.40d0
+ slater_bragg_radii(54)  = 1.40d0
+ slater_bragg_radii(55)  = 2.60d0
+ slater_bragg_radii(56)  = 2.15d0
+ slater_bragg_radii(57)  = 1.95d0
+ slater_bragg_radii(58)  = 1.85d0
+ slater_bragg_radii(59)  = 1.85d0
+ slater_bragg_radii(60)  = 1.85d0
+ slater_bragg_radii(61)  = 1.85d0
+ slater_bragg_radii(62)  = 1.85d0
+ slater_bragg_radii(63)  = 1.85d0
+ slater_bragg_radii(64)  = 1.80d0
+ slater_bragg_radii(65)  = 1.75d0
+ slater_bragg_radii(66)  = 1.75d0
+ slater_bragg_radii(67)  = 1.75d0
+ slater_bragg_radii(68)  = 1.75d0
+ slater_bragg_radii(69)  = 1.75d0
+ slater_bragg_radii(70)  = 1.75d0
+ slater_bragg_radii(71)  = 1.75d0
+ slater_bragg_radii(72)  = 1.55d0
+ slater_bragg_radii(73)  = 1.45d0
+ slater_bragg_radii(74)  = 1.35d0
+ slater_bragg_radii(75)  = 1.30d0
+ slater_bragg_radii(76)  = 1.30d0
+ slater_bragg_radii(77)  = 1.35d0
+ slater_bragg_radii(78)  = 1.35d0
+ slater_bragg_radii(79)  = 1.35d0
+ slater_bragg_radii(80)  = 1.50d0
+ slater_bragg_radii(81)  = 1.90d0
+ slater_bragg_radii(82)  = 1.75d0
+ slater_bragg_radii(83)  = 1.60d0
+ slater_bragg_radii(84)  = 1.90d0
+ slater_bragg_radii(85)  = 1.50d0
+ slater_bragg_radii(86)  = 1.50d0
 
 END_PROVIDER