From bb8ecd90e83147525bf57357526dc5bc9508eafb Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Fri, 6 Dec 2024 15:47:48 +0100
Subject: [PATCH] all one-body potentials are OK

---
 .../extra_basis_int/extra_basis_int.irp.f     |  59 +++++++++-
 .../extra_basis_int/ref_extra_basis.irp.f     |  64 ++++++++++-
 .../local/extra_basis_int/v_mixed_extra.irp.f | 102 ++++++++++++++++++
 3 files changed, 222 insertions(+), 3 deletions(-)
 create mode 100644 plugins/local/extra_basis_int/v_mixed_extra.irp.f

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 243eb00e..6423cedd 100644
--- a/plugins/local/extra_basis_int/extra_basis_int.irp.f
+++ b/plugins/local/extra_basis_int/extra_basis_int.irp.f
@@ -5,7 +5,12 @@ program extra_basis_int
   END_DOC
 !  call test_overlap
 !  call routine_test_pot_ne
- call routine_test_pot_ne_mixed
+! call routine_test_pot_ne_mixed
+! call routine_pot_ne_extra
+! call routine_test_pot_ne_mixed
+! call routine_pot_ne
+ call routine_test_pot_ne_extra_mixed
+ 
 end
 
 subroutine test_overlap
@@ -50,7 +55,7 @@ subroutine  routine_test_pot_ne
 
 end
 
-subroutine  routine_test_pot_ne_mixed
+subroutine  routine_test_pot_mixed
  implicit none
  integer :: i,j
  double precision :: integral, C_center(3), mu_in
@@ -67,3 +72,53 @@ subroutine  routine_test_pot_ne_mixed
  enddo
 
 end
+
+subroutine routine_pot_ne_extra
+ implicit none
+ integer :: i,j
+ double precision :: v_extra_nucl_extra_ao
+ do i = 1, ao_extra_num
+  do j = 1, ao_extra_num
+   write(33,*)v_extra_nucl_extra_ao(i,j)
+  enddo
+ enddo
+end
+
+
+subroutine routine_pot_ne
+ implicit none
+ integer :: i,j
+ double precision :: v_nucl_extra_ao
+ do i = 1, ao_extra_num
+  do j = 1, ao_extra_num
+   write(33,*)v_nucl_extra_ao(i,j)
+  enddo
+ enddo
+end
+
+
+subroutine  routine_test_pot_ne_mixed
+ implicit none
+ integer :: i,j
+ double precision :: integral,v_extra_nucl_mixed_ao
+ do j = 1, ao_num
+  do i = 1, ao_extra_num
+   integral = v_extra_nucl_mixed_ao(i,j)
+   write(33,*)integral
+  enddo
+ enddo
+
+end
+
+subroutine  routine_test_pot_ne_extra_mixed
+ implicit none
+ integer :: i,j
+ double precision :: integral,v_nucl_mixed_ao
+ do j = 1, ao_num
+  do i = 1, ao_extra_num
+   integral = v_nucl_mixed_ao(i,j)
+   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 eb2cfd11..39055fd0 100644
--- a/plugins/local/extra_basis_int/ref_extra_basis.irp.f
+++ b/plugins/local/extra_basis_int/ref_extra_basis.irp.f
@@ -2,7 +2,11 @@ program pouet
  implicit none
 ! call ref_overlap
 ! call ref_pot
- call ref_pot_mixed
+! call ref_pot_mixed
+! call routine_pot_ne_extra
+! call ref_pot_ne_mixed
+! call ref_pot_ne
+ call ref_pot_ne_extra_mixed
 
 end
 
@@ -51,3 +55,61 @@ subroutine ref_pot_mixed
  enddo
 
 end
+
+subroutine routine_pot_ne_extra
+ implicit none
+ integer :: i,j
+ double precision :: v_extra_nucl_extra_ao
+ do i = 1, ao_num
+  do j = 1, ao_num
+   write(34,*)ao_integrals_n_e(i,j)
+  enddo
+ enddo
+end
+
+
+subroutine ref_pot_ne_mixed
+ implicit none
+ integer ::i,j,k
+ double precision :: integral
+ do i=1, 5
+  do j = 6, ao_num
+   integral = 0.d0
+   do k = 2,2
+    integral += ao_integrals_n_e_per_atom(i,j,k) * nucl_charge(k)
+   enddo
+   write(34,*)integral
+  enddo
+ enddo
+end
+
+subroutine ref_pot_ne
+ implicit none
+ integer ::i,j,k
+ double precision :: integral
+ do i=6,ao_num
+  do j = 6, ao_num
+   integral = 0.d0
+   do k = 1,1
+    integral += ao_integrals_n_e_per_atom(i,j,k) * nucl_charge(k)
+   enddo
+   write(34,*)integral
+  enddo
+ enddo
+
+end
+
+subroutine ref_pot_ne_extra_mixed
+ implicit none
+ integer ::i,j,k
+ double precision :: integral
+ do i=1, 5
+  do j = 6, ao_num
+   integral = 0.d0
+   do k = 1,1
+    integral += ao_integrals_n_e_per_atom(i,j,k) * nucl_charge(k)
+   enddo
+   write(34,*)integral
+  enddo
+ enddo
+end
diff --git a/plugins/local/extra_basis_int/v_mixed_extra.irp.f b/plugins/local/extra_basis_int/v_mixed_extra.irp.f
new file mode 100644
index 00000000..ac856692
--- /dev/null
+++ b/plugins/local/extra_basis_int/v_mixed_extra.irp.f
@@ -0,0 +1,102 @@
+double precision function v_extra_nucl_extra_ao(i_ao,j_ao)
+ implicit none
+  BEGIN_DOC
+  !
+  ! Computes the following integral :
+  ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne^{extra}(r)$.
+  !
+  !
+  ! where BOTH $\chi_i(r)$ AND $\chi_j(r)$ belongs to the EXTRA basis 
+  !
+  ! and v_ne^{extra}(r) is the Coulomb potential coming from the EXTRA nuclei
+  END_DOC
+ integer, intent(in) ::i_ao,j_ao
+ double precision :: mu_in,charge,coord(3)
+ double precision :: NAI_pol_mult_erf_ao_extra
+ mu_in = 1.d10
+ integer :: i
+ v_extra_nucl_extra_ao = 0.d0
+ do i = 1, extra_nucl_num
+  charge = extra_nucl_charge(i)
+  coord(1:3) = extra_nucl_coord_transp(1:3,i)
+  v_extra_nucl_extra_ao -= charge * NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, coord)
+ enddo
+end
+
+
+double precision function v_nucl_extra_ao(i_ao,j_ao)
+ implicit none
+  BEGIN_DOC
+  !
+  ! Computes the following integral :
+  ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne(r)$.
+  !
+  !
+  ! where BOTH $\chi_i(r)$ AND $\chi_j(r)$ belongs to the EXTRA basis 
+  !
+  ! and v_ne(r) is the Coulomb potential coming from the REGULAR nuclei
+  END_DOC
+ integer, intent(in) ::i_ao,j_ao
+ double precision :: mu_in,charge,coord(3)
+ double precision :: NAI_pol_mult_erf_ao_extra
+ mu_in = 1.d10
+ integer :: i
+ v_nucl_extra_ao = 0.d0
+ do i = 1, nucl_num
+  charge = nucl_charge(i)
+  coord(1:3) = nucl_coord_transp(1:3,i)
+  v_nucl_extra_ao -= charge * NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, coord)
+ enddo
+end
+
+
+double precision function v_extra_nucl_mixed_ao(i_ao,j_ao)
+ implicit none
+  BEGIN_DOC
+  !
+  ! Computes the following integral :
+  ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne^{extra}(r)$.
+  !
+  !
+  ! where $\chi_i(r)$ belongs to the EXTRA basis and $\chi_j(r)$ to the REGULAR basis
+  !
+  ! and v_ne^{extra}(r) is the Coulomb potential coming from the EXTRA nuclei
+  END_DOC
+ integer, intent(in) ::i_ao,j_ao
+ double precision :: mu_in,charge,coord(3)
+ double precision :: NAI_pol_mult_erf_ao_extra_mixed
+ mu_in = 1.d10
+ integer :: i
+ v_extra_nucl_mixed_ao = 0.d0
+ do i = 1, extra_nucl_num
+  charge = extra_nucl_charge(i)
+  coord(1:3) = extra_nucl_coord_transp(1:3,i)
+  v_extra_nucl_mixed_ao -= charge * NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, coord)
+ enddo
+end
+
+double precision function v_nucl_mixed_ao(i_ao,j_ao)
+ implicit none
+  BEGIN_DOC
+  !
+  ! Computes the following integral :
+  ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) v_ne(r)$.
+  !
+  !
+  ! where $\chi_i(r)$ belongs to the EXTRA basis and $\chi_j(r)$ to the REGULAR basis
+  !
+  ! and v_ne(r) is the Coulomb potential coming from the REGULAR nuclei
+  END_DOC
+ integer, intent(in) ::i_ao,j_ao
+ double precision :: mu_in,charge,coord(3)
+ double precision :: NAI_pol_mult_erf_ao_extra_mixed
+ mu_in = 1.d10
+ integer :: i
+ v_nucl_mixed_ao = 0.d0
+ do i = 1, nucl_num
+  charge = nucl_charge(i)
+  coord(1:3) = nucl_coord_transp(1:3,i)
+  v_nucl_mixed_ao -= charge * NAI_pol_mult_erf_ao_extra_mixed(i_ao, j_ao, mu_in, coord)
+ enddo
+end
+