From 7bce3135aafa7bad0485317091c631906927f8e8 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Fri, 6 Dec 2024 15:05:47 +0100
Subject: [PATCH] mixed one-e integrals work

---
 .../extra_basis_int/extra_basis_int.irp.f     | 21 ++++++++++++++++++-
 .../extra_basis_int/ref_extra_basis.irp.f     | 20 +++++++++++++++++-
 2 files changed, 39 insertions(+), 2 deletions(-)

diff --git a/plugins/local/extra_basis_int/extra_basis_int.irp.f b/plugins/local/extra_basis_int/extra_basis_int.irp.f
index 09838c4e..243eb00e 100644
--- a/plugins/local/extra_basis_int/extra_basis_int.irp.f
+++ b/plugins/local/extra_basis_int/extra_basis_int.irp.f
@@ -4,7 +4,8 @@ program extra_basis_int
 ! TODO : Put the documentation of the program here
   END_DOC
 !  call test_overlap
-  call routine_test_pot_ne
+!  call routine_test_pot_ne
+ call routine_test_pot_ne_mixed
 end
 
 subroutine test_overlap
@@ -48,3 +49,21 @@ subroutine  routine_test_pot_ne
  enddo
 
 end
+
+subroutine  routine_test_pot_ne_mixed
+ implicit none
+ integer :: i,j
+ double precision :: integral, C_center(3), mu_in
+ double precision :: NAI_pol_mult_erf_ao_extra_mixed
+ C_center(1) = 0.1d0
+ C_center(2) = -0.3d0
+ C_center(3) =  0.8d0
+ mu_in = 1.d10
+ do j = 1, ao_num
+  do i = 1, ao_extra_num
+   integral = NAI_pol_mult_erf_ao_extra_mixed(i, j, mu_in, C_center)
+   write(33,*)integral
+  enddo
+ enddo
+
+end
diff --git a/plugins/local/extra_basis_int/ref_extra_basis.irp.f b/plugins/local/extra_basis_int/ref_extra_basis.irp.f
index 8a50be2c..eb2cfd11 100644
--- a/plugins/local/extra_basis_int/ref_extra_basis.irp.f
+++ b/plugins/local/extra_basis_int/ref_extra_basis.irp.f
@@ -1,7 +1,8 @@
 program pouet
  implicit none
 ! call ref_overlap
- call ref_pot
+! call ref_pot
+ call ref_pot_mixed
 
 end
 
@@ -31,5 +32,22 @@ subroutine ref_pot
    write(34,*)j,i,integral
   enddo
  enddo
+end
+
+subroutine ref_pot_mixed
+ implicit none
+ integer ::i,j
+ double precision :: integral, C_center(3), mu_in
+ double precision :: NAI_pol_mult_erf_ao
+ C_center(1) = 0.1d0
+ C_center(2) = -0.3d0
+ C_center(3) =  0.8d0
+ mu_in = 1.d10
+ do i=1, 5
+  do j = 6, ao_num
+   integral = NAI_pol_mult_erf_ao(i, j, mu_in, C_center)
+   write(34,*)integral
+  enddo
+ enddo
 
 end