From 8eea5d7f7f142103998d8bfa1b3bcc630935f69b Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Wed, 15 May 2024 15:41:35 +0200
Subject: [PATCH] fixed a bug in cholesk_ao_transp

---
 .../tuto_plugins/tuto_I/test_cholesky.irp.f   | 53 +++++++++++++++++++
 src/ao_two_e_ints/cholesky.irp.f              |  2 +-
 2 files changed, 54 insertions(+), 1 deletion(-)
 create mode 100644 plugins/local/tuto_plugins/tuto_I/test_cholesky.irp.f

diff --git a/plugins/local/tuto_plugins/tuto_I/test_cholesky.irp.f b/plugins/local/tuto_plugins/tuto_I/test_cholesky.irp.f
new file mode 100644
index 00000000..d09d100a
--- /dev/null
+++ b/plugins/local/tuto_plugins/tuto_I/test_cholesky.irp.f
@@ -0,0 +1,53 @@
+program my_program_to_print_stuffs
+  implicit none
+  BEGIN_DOC
+! TODO : Put the documentation of the program here
+  END_DOC
+ integer :: i,j,k,l,m
+ double precision :: integral, accu, accu_tot, integral_cholesky
+ double precision :: get_ao_two_e_integral, get_two_e_integral ! declaration of the functions 
+ print*,'AO integrals, physicist notations : <i j|k l>'
+ accu_tot = 0.D0
+ do i = 1, ao_num
+  do j = 1, ao_num
+   do k = 1, ao_num
+    do l = 1, ao_num
+     integral = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
+     integral_cholesky = 0.D0
+     do m = 1, cholesky_ao_num
+      integral_cholesky += cholesky_ao_transp(m,i,k) * cholesky_ao_transp(m,j,l)
+     enddo
+     accu = dabs(integral_cholesky-integral)
+     accu_tot += accu
+     if(accu.gt.1.d-10)then
+      print*,i,j,k,l
+      print*,accu, integral, integral_cholesky
+     endif
+    enddo
+   enddo
+  enddo
+ enddo
+ print*,'accu_tot',accu_tot
+
+ print*,'MO integrals, physicist notations : <i j|k l>'
+ do i = 1, mo_num
+  do j = 1, mo_num
+   do k = 1, mo_num
+    do l = 1, mo_num
+     integral = get_two_e_integral(i, j, k, l, mo_integrals_map)
+     accu = 0.D0
+     integral_cholesky = 0.D0
+     do m = 1, cholesky_mo_num
+      integral_cholesky += cholesky_mo_transp(m,i,k) * cholesky_mo_transp(m,j,l)
+     enddo
+     accu = dabs(integral_cholesky-integral)
+     accu_tot += accu
+     if(accu.gt.1.d-10)then
+      print*,i,j,k,l
+      print*,accu, integral, integral_cholesky
+     endif
+    enddo
+   enddo
+  enddo
+ enddo
+end
diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f
index 33304026..5fbd166c 100644
--- a/src/ao_two_e_ints/cholesky.irp.f
+++ b/src/ao_two_e_ints/cholesky.irp.f
@@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num,
  integer :: i,j,k
  do j=1,ao_num
   do i=1,ao_num
-   do k=1,ao_num
+   do k=1,cholesky_ao_num
     cholesky_ao_transp(k,i,j) = cholesky_ao(i,j,k)
    enddo
   enddo