From 3552856ca79f40687f331a885dbb603857fcc38b Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 11 Mar 2025 18:37:00 +0100
Subject: [PATCH] working on extra_basis_int

---
 external/ezfio                                |  2 +-
 .../extra_basis_int/extra_basis_int.irp.f     | 22 ++++++++++----
 .../local/extra_basis_int/pot_ao_ints.irp.f   | 29 +++++++++++++++++++
 src/ao_extra_basis/qp_copy_extra_basis        |  2 +-
 4 files changed, 47 insertions(+), 8 deletions(-)

diff --git a/external/ezfio b/external/ezfio
index dba01c4f..d02132ea 160000
--- a/external/ezfio
+++ b/external/ezfio
@@ -1 +1 @@
-Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3
+Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091
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 1d35b1c2..13c31f36 100644
--- a/plugins/local/extra_basis_int/extra_basis_int.irp.f
+++ b/plugins/local/extra_basis_int/extra_basis_int.irp.f
@@ -11,18 +11,28 @@ program extra_basis_int
 ! call routine_pot_ne
 ! call routine_test_pot_ne_extra_mixed
 ! call routine_test_coul_1s
- call print_v_ne_extra_basis
- call print_v_ne_basis
+! call print_v_ne_extra_basis
+! call print_v_ne_basis
+ call test_v_ne_a_extra_basis
  
 end
 
+subroutine test_v_ne_a_extra_basis
+ implicit none
+ integer :: i,j
+ do i = 1, ao_extra_num
+  write(*,'(100(F16.10,X))')pot_vne_A_extra_basis(1:ao_extra_num,i)
+ enddo
+end
+
+
 subroutine test_overlap
  implicit none
   integer :: i,j
-  do i = 1, ao_extra_num
-   do j = 1, ao_extra_num 
-    write(33,*)ao_extra_overlap(j,i)
-   enddo
+  do i = 1, ao_num
+!   do j = 1, ao_num 
+    write(33,'(100(F16.10,X))')ao_extra_overlap_mixed(i,1:ao_extra_num)
+!   enddo
   enddo
 end
 
diff --git a/plugins/local/extra_basis_int/pot_ao_ints.irp.f b/plugins/local/extra_basis_int/pot_ao_ints.irp.f
index 5f3af244..1828f980 100644
--- a/plugins/local/extra_basis_int/pot_ao_ints.irp.f
+++ b/plugins/local/extra_basis_int/pot_ao_ints.irp.f
@@ -1,3 +1,32 @@
+BEGIN_PROVIDER [ double precision, pot_vne_A_extra_basis, (ao_extra_num,ao_extra_num)]
+ implicit none
+  BEGIN_DOC
+  !
+  ! Computes the following integral :
+  ! $\sum_{R in nuclei} -Z <chi_i|1/|r-R||chi_j>$ 
+  !
+  !
+  ! where $\chi_i(r)$ AND $\chi_j(r)$ belongs to the extra basis 
+  END_DOC
+  integer :: mu,nu,k_nucl
+  double precision :: mu_in, R_nucl(3),charge_nucl, integral
+  double precision :: NAI_pol_mult_erf_ao_extra
+  mu_in = 10.d0**10
+  pot_vne_A_extra_basis = 0.d0
+  do mu = 1, ao_extra_num
+   do nu = 1, ao_extra_num
+    do k_nucl = 1, nucl_num
+     R_nucl(1:3) = nucl_coord_transp(1:3,k_nucl)
+     charge_nucl = nucl_charge(k_nucl)
+     integral = NAI_pol_mult_erf_ao_extra(mu, nu, mu_in, R_nucl)
+     pot_vne_A_extra_basis(nu,mu) += -integral * charge_nucl
+    enddo
+   enddo
+  enddo
+
+END_PROVIDER 
+
+
 
 double precision function NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, C_center)
 
diff --git a/src/ao_extra_basis/qp_copy_extra_basis b/src/ao_extra_basis/qp_copy_extra_basis
index cb435e18..6d0e17b8 100755
--- a/src/ao_extra_basis/qp_copy_extra_basis
+++ b/src/ao_extra_basis/qp_copy_extra_basis
@@ -58,7 +58,7 @@ do
 done
 i=primitives_normalized
 newfile=primitives_normalized_extra
-cp ${EZFIO_extra}/ao_basis/$i ${EZFIO_target}/ao_extra_basis/$newfile
+cp ${EZFIO_extra}/basis/$i ${EZFIO_target}/ao_extra_basis/$newfile
 
 echo "COPYING ALL DATA FROM "$EZFIO_extra"/aux_quantities/ to "${EZFIO_target}"/ao_extra_basis/"
 i=data_one_e_dm_tot_ao.gz