From a4a799837bc7dba8ca2c7e39abc6716056cf5de7 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 13 Oct 2023 15:10:51 +0200
Subject: [PATCH] Fix natorb with numerical integrals of Jastrow

---
 configure                                  | 19 +++++++++++++++++--
 src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f | 15 ++++++++++++++-
 src/tc_bi_ortho/tc_natorb.irp.f            |  6 ++++++
 3 files changed, 37 insertions(+), 3 deletions(-)

diff --git a/configure b/configure
index c328c4f0..3ccdf37b 100755
--- a/configure
+++ b/configure
@@ -211,6 +211,7 @@ EOF
             execute << EOF
               cd "\${QP_ROOT}"/external
               wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+              rm -rf trexio-${VERSION}
               tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
               cd trexio-${VERSION}
               ./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
@@ -224,6 +225,7 @@ EOF
             execute << EOF
               cd "\${QP_ROOT}"/external
               wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
+              rm -rf trexio-${VERSION}
               tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
               cd trexio-${VERSION}
               ./configure --prefix=\${QP_ROOT} CFLAGS="-g"
@@ -235,11 +237,24 @@ EOF
             execute << EOF
               cd "\${QP_ROOT}"/external
               wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
+              rm -rf qmckl-${VERSION}
               tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
               cd qmckl-${VERSION}
               ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
               make && make -j 4 check && make install
 EOF
+    elif [[ ${PACKAGE} = qmckl-intel ]] ; then
+
+            VERSION=0.5.4
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
+              rm -rf qmckl-${VERSION}
+              tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
+              cd qmckl-${VERSION}
+              ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
+              make && make -j 4 check && make install
+EOF
  
 
     elif [[ ${PACKAGE} = gmp ]] ; then
@@ -378,13 +393,13 @@ fi
 
 TREXIO=$(find_lib -ltrexio)
 if [[ ${TREXIO} = $(not_found) ]] ; then
-        error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
+        error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
         fail
 fi
 
 QMCKL=$(find_lib -lqmckl)
 if [[ ${QMCKL} = $(not_found) ]] ; then
-        error "QMCkl (qmckl) is not installed."
+        error "QMCkl (qmckl | qmckl-intel) is not installed."
         fail
 fi
 
diff --git a/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f b/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
index 6b239cfc..ffcd9b22 100644
--- a/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
+++ b/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
@@ -15,7 +15,20 @@ program tc_natorb_bi_ortho
   PROVIDE tc_grid1_a tc_grid1_r
   my_n_pt_r_grid = tc_grid1_r
   my_n_pt_a_grid = tc_grid1_a
-  touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
+  touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
+
+  if(j1b_type .ge. 100) then
+    my_extra_grid_becke  = .True.
+    PROVIDE tc_grid2_a tc_grid2_r
+    my_n_pt_r_extra_grid = tc_grid2_r
+    my_n_pt_a_extra_grid = tc_grid2_a
+    touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
+
+    call write_int(6, my_n_pt_r_extra_grid, 'radial  internal grid over')
+    call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
+  endif
+
+
 
   read_wf = .True.
   touch read_wf
diff --git a/src/tc_bi_ortho/tc_natorb.irp.f b/src/tc_bi_ortho/tc_natorb.irp.f
index a72d356a..50f448d6 100644
--- a/src/tc_bi_ortho/tc_natorb.irp.f
+++ b/src/tc_bi_ortho/tc_natorb.irp.f
@@ -29,6 +29,12 @@
     write(*, '(100(F16.10,X))') -dm_tmp(:,i)
   enddo
 
+  print *, ' Transition density matrix AO'
+  do i = 1, ao_num
+    write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1)
+  enddo
+  stop
+
   thr_d   = 1.d-6
   thr_nd  = 1.d-6
   thr_deg = 1.d-3