From b1fa902513adff33b1af3727f4e8ce9abf2bafdf Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Thu, 20 Mar 2025 15:35:13 +0100
Subject: [PATCH] added test_extra_basis

---
 .../extra_basis_int/test_extra_basis.irp.f    | 58 +++++++++++++++++++
 1 file changed, 58 insertions(+)
 create mode 100644 plugins/local/extra_basis_int/test_extra_basis.irp.f

diff --git a/plugins/local/extra_basis_int/test_extra_basis.irp.f b/plugins/local/extra_basis_int/test_extra_basis.irp.f
new file mode 100644
index 00000000..b394c47a
--- /dev/null
+++ b/plugins/local/extra_basis_int/test_extra_basis.irp.f
@@ -0,0 +1,58 @@
+program test_extra_basis
+ implicit none
+ integer :: i, j, k, l
+ double precision :: ao_two_e_integral_mixed_direct
+ print*,'System B nuclei information'
+ do i = 1, extra_nucl_num
+  print*,'charge',extra_nucl_charge(i)
+  print*,'position'
+  print*,extra_nucl_coord_transp(1:3,i)
+ enddo
+ print*,'System A nuclei information'
+ do i = 1, nucl_num
+  print*,'charge',nucl_charge(i)
+  print*,'position'
+  print*,nucl_coord_transp(1:3,i)
+ enddo
+ print*,'vne from B on the basis functions of A'
+ do i = 1, ao_num
+  do j = 1, ao_num
+   print*,j,i,pot_vne_extra_basis(j,i)
+  enddo
+ enddo
+ print*,'vne from A on the basis functions of B'
+ do i = 1, ao_extra_num
+  do j = 1, ao_extra_num
+   print*,j,i,pot_vne_A_extra_basis(j,i)
+  enddo
+ enddo
+ print*,'Density matrix from system A'
+ do i = 1, ao_num
+  do j = 1, ao_num
+   print*,j,i,one_e_dm_ao(j,i)
+  enddo
+ enddo
+ print*,'Density matrix from system B'
+ output=trim(ezfio_filename)//'.one_e_dm_b'
+ i_unit_output = getUnitAndOpen(output,'w')
+ do i = 1, ao_extra_num
+  do j = 1, ao_extra_num
+   write(i_unit_output,'(2(I3,X),F16.10)')j,i,ao_extra_one_e_dm(j,i,1)
+  enddo
+ enddo
+ print*,'Two electron integrals between A and B'
+ character*(128) :: output
+ integer :: i_unit_output,getUnitAndOpen
+ output=trim(ezfio_filename)//'.two_e_ints'
+ i_unit_output = getUnitAndOpen(output,'w')
+ do i = 1, ao_num
+  do j = 1, ao_num
+   do k = 1, ao_extra_num
+    do l = 1, ao_extra_num
+     write(i_unit_output,'(4(I3,X),F16.10)')i,j,k,l,ao_two_e_integral_mixed_direct(i, j, k, l)
+    enddo
+   enddo
+  enddo
+ enddo
+
+end