added test in fci_tc_bi_ortho

changed names in ezfio functions in ortho_three_e_ints

changed names in ezfio functions in ortho_three_e_ints

src/fci_tc_bi/13.fci_tc_bi_ortho.bats

@@ -0,0 +1,26 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+
+function run_O() {
+  qp set_file O_tc_scf 
+  FILE=O_tc_scf/tc_bi_ortho/psi_l_coef_bi_ortho.gz
+  if test -f "$FILE"; then
+    rm O_tc_scf/tc_bi_ortho/psi*
+  fi
+  qp set determinants n_det_max 20000
+  file=${EZFIO_FILE}.fci_tc_bi_ortho.out
+  qp run fci_tc_bi_ortho | tee $file
+  eref=-74.971188861115309
+  energy="$(grep 'E(before) +rPT2   =' $file | tail -1 | cut -d '=' -f 2)"
+  eq $energy $eref 1e-4
+}
+
+
+@test "O" {
+ run_O 
+}
+
+

src/ortho_three_e_ints/three_body_tensor.irp.f

@@ -1,29 +1,29 @@
-BEGIN_PROVIDER [ double precision, three_body_ints, (mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)]
+BEGIN_PROVIDER [ double precision, ortho_three_e_ints, (mo_num, mo_num, mo_num, mo_num, mo_num, mo_num)]
  implicit none
  BEGIN_DOC
 ! matrix element of the -L  three-body operator 
 !
-! notice the -1 sign: in this way three_body_ints can be directly used to compute Slater rules :)
+! notice the -1 sign: in this way ortho_three_e_ints can be directly used to compute Slater rules :)
  END_DOC
  integer :: i,j,k,l,m,n
  double precision :: integral, wall1, wall0
  character*(128) :: name_file 
- three_body_ints = 0.d0
+ ortho_three_e_ints = 0.d0
- print*,'Providing the three_body_ints ...'
+ print*,'Providing the ortho_three_e_ints ...'
  call wall_time(wall0)
  name_file = 'six_index_tensor'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
-  call read_fcidump_3_tc(three_body_ints)
+  call read_fcidump_3_tc(ortho_three_e_ints)
  else
-  if(read_three_body_ints)then
+  if(read_ortho_three_e_ints)then
-   print*,'Reading three_body_ints from disk ...'
+   print*,'Reading ortho_three_e_ints from disk ...'
-   call read_array_6_index_tensor(mo_num,three_body_ints,name_file)
+   call read_array_6_index_tensor(mo_num,ortho_three_e_ints,name_file)
   else
   provide x_W_ij_erf_rk
   !$OMP PARALLEL                  &
   !$OMP DEFAULT (NONE)            &
   !$OMP PRIVATE (i,j,k,l,m,n,integral) & 
-  !$OMP SHARED (mo_num,three_body_ints)
+  !$OMP SHARED (mo_num,ortho_three_e_ints)
   !$OMP DO SCHEDULE (dynamic)
    do n = 1, mo_num
     do l = 1, mo_num
@@ -35,31 +35,31 @@ BEGIN_PROVIDER [ double precision, three_body_ints, (mo_num, mo_num, mo_num, mo_
            integral = 0.d0
            call give_integrals_3_body(i,j,m,k,l,n,integral)
  
-           three_body_ints(i,j,m,k,l,n) = -1.d0 * integral 
+           ortho_three_e_ints(i,j,m,k,l,n) = -1.d0 * integral 
    
            ! permutation with k,i
-           three_body_ints(k,j,m,i,l,n) = -1.d0 * integral ! i,k
+           ortho_three_e_ints(k,j,m,i,l,n) = -1.d0 * integral ! i,k
            ! two permutations with k,i
-           three_body_ints(k,l,m,i,j,n) = -1.d0 * integral 
+           ortho_three_e_ints(k,l,m,i,j,n) = -1.d0 * integral 
-           three_body_ints(k,j,n,i,l,m) = -1.d0 * integral 
+           ortho_three_e_ints(k,j,n,i,l,m) = -1.d0 * integral 
            ! three permutations with k,i
-           three_body_ints(k,l,n,i,j,m) = -1.d0 * integral 
+           ortho_three_e_ints(k,l,n,i,j,m) = -1.d0 * integral 
    
            ! permutation with l,j
-           three_body_ints(i,l,m,k,j,n) = -1.d0 * integral ! j,l
+           ortho_three_e_ints(i,l,m,k,j,n) = -1.d0 * integral ! j,l
            ! two permutations with l,j
-           three_body_ints(k,l,m,i,j,n) = -1.d0 * integral 
+           ortho_three_e_ints(k,l,m,i,j,n) = -1.d0 * integral 
-           three_body_ints(i,l,n,k,j,m) = -1.d0 * integral 
+           ortho_three_e_ints(i,l,n,k,j,m) = -1.d0 * integral 
            ! two permutations with l,j
-!!!!        three_body_ints(k,l,n,i,j,m) = -1.d0 * integral 
+!!!!        ortho_three_e_ints(k,l,n,i,j,m) = -1.d0 * integral 
    
            ! permutation with m,n
-           three_body_ints(i,j,n,k,l,m) = -1.d0 * integral ! m,n
+           ortho_three_e_ints(i,j,n,k,l,m) = -1.d0 * integral ! m,n
            ! two permutations with m,n
-           three_body_ints(k,j,n,i,l,m) = -1.d0 * integral ! m,n
+           ortho_three_e_ints(k,j,n,i,l,m) = -1.d0 * integral ! m,n
-           three_body_ints(i,l,n,k,j,m) = -1.d0 * integral ! m,n
+           ortho_three_e_ints(i,l,n,k,j,m) = -1.d0 * integral ! m,n
            ! three permutations with k,i
-!!!!        three_body_ints(k,l,n,i,j,m) = -1.d0 * integral ! m,n
+!!!!        ortho_three_e_ints(k,l,n,i,j,m) = -1.d0 * integral ! m,n
  
 !!         endif
         enddo
@@ -73,11 +73,11 @@ BEGIN_PROVIDER [ double precision, three_body_ints, (mo_num, mo_num, mo_num, mo_
   endif
  endif
  call wall_time(wall1)
- print*,'wall time for three_body_ints',wall1 - wall0
+ print*,'wall time for ortho_three_e_ints',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
-  print*,'Writing three_body_ints on disk ...'
+  print*,'Writing ortho_three_e_ints on disk ...'
-  call write_array_6_index_tensor(mo_num,three_body_ints,name_file)
+  call write_array_6_index_tensor(mo_num,ortho_three_e_ints,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 

src/ortho_three_e_ints/three_e_3_idx.irp.f

@@ -14,8 +14,8 @@ BEGIN_PROVIDER [ double precision, three_body_3_index, (mo_num, mo_num, mo_num)]
  print*,'Providing the three_body_3_index ...'
  name_file = 'three_body_3_index'
  call wall_time(wall0)
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
-  print*,'Reading three_body_ints from disk ...'
+  print*,'Reading ortho_three_e_ints from disk ...'
   call read_array_3_index_tensor(mo_num,three_body_3_index,name_file)
  else
   provide x_W_ij_erf_rk
@@ -42,10 +42,10 @@ BEGIN_PROVIDER [ double precision, three_body_3_index, (mo_num, mo_num, mo_num)]
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_3_index',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_3_index on disk ...' 
   call write_array_3_index_tensor(mo_num,three_body_3_index,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 
@@ -66,8 +66,8 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_12, (mo_num, mo_num,
  name_file = 'three_body_3_index_exch_12'
  print*,'Providing the three_body_3_index_exch_12 ...'
  call wall_time(wall0)
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
-  print*,'Reading three_body_ints from disk ...'
+  print*,'Reading ortho_three_e_ints from disk ...'
   call read_array_3_index_tensor(mo_num,three_body_3_index_exch_12,name_file)
  else
   provide x_W_ij_erf_rk
@@ -95,10 +95,10 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_12, (mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_3_index_exch_12',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_3_index_exch_12 on disk ...' 
   call write_array_3_index_tensor(mo_num,three_body_3_index_exch_12,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 END_PROVIDER 
 
@@ -117,8 +117,8 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_23, (mo_num, mo_num,
  print*,'Providing the three_body_3_index_exch_23 ...'
  call wall_time(wall0)
  name_file = 'three_body_3_index_exch_23'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
-  print*,'Reading three_body_ints from disk ...'
+  print*,'Reading ortho_three_e_ints from disk ...'
   call read_array_3_index_tensor(mo_num,three_body_3_index_exch_23,name_file)
  else
   provide x_W_ij_erf_rk
@@ -145,10 +145,10 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_23, (mo_num, mo_num,
   call wall_time(wall1)
  endif
  print*,'wall time for three_body_3_index_exch_23',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_3_index_exch_23 on disk ...' 
   call write_array_3_index_tensor(mo_num,three_body_3_index_exch_23,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -168,8 +168,8 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_13, (mo_num, mo_num,
  print*,'Providing the three_body_3_index_exch_13 ...'
  call wall_time(wall0)
  name_file = 'three_body_3_index_exch_13'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
-  print*,'Reading three_body_ints from disk ...'
+  print*,'Reading ortho_three_e_ints from disk ...'
   call read_array_3_index_tensor(mo_num,three_body_3_index_exch_13,name_file)
  else
   provide x_W_ij_erf_rk
@@ -197,10 +197,10 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_13, (mo_num, mo_num,
 
  call wall_time(wall1)
  print*,'wall time for three_body_3_index_exch_13',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_3_index_exch_13 on disk ...' 
   call write_array_3_index_tensor(mo_num,three_body_3_index_exch_13,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 END_PROVIDER 
 
@@ -220,8 +220,8 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_231, (mo_num, mo_num,
  print*,'Providing the three_body_3_index_231 ...'
  call wall_time(wall0)
  name_file = 'three_body_3_index_exch_231'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
-  print*,'Reading three_body_ints from disk ...'
+  print*,'Reading ortho_three_e_ints from disk ...'
   call read_array_3_index_tensor(mo_num,three_body_3_index_exch_231,name_file)
  else
   provide x_W_ij_erf_rk
@@ -249,10 +249,10 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_231, (mo_num, mo_num,
  call wall_time(wall1)
  print*,'wall time for three_body_3_index_exch_231 ',wall1 - wall0
 
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_3_index_exch_231 on disk ...' 
   call write_array_3_index_tensor(mo_num,three_body_3_index_exch_231,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -272,8 +272,8 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_312, (mo_num, mo_num,
  print*,'Providing the three_body_3_index_312 ...'
  call wall_time(wall0)
  name_file = 'three_body_3_index_exch_312'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
-  print*,'Reading three_body_ints from disk ...'
+  print*,'Reading ortho_three_e_ints from disk ...'
   call read_array_3_index_tensor(mo_num,three_body_3_index_exch_312,name_file)
  else
   provide x_W_ij_erf_rk
@@ -300,10 +300,10 @@ BEGIN_PROVIDER [ double precision, three_body_3_index_exch_312, (mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_3_index_312',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_3_index_exch_312 on disk ...' 
   call write_array_3_index_tensor(mo_num,three_body_3_index_exch_312,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 

src/ortho_three_e_ints/three_e_4_idx.irp.f

@@ -16,7 +16,7 @@ BEGIN_PROVIDER [ double precision, three_body_4_index, (mo_num, mo_num, mo_num,
  call wall_time(wall0)
 
  name_file = 'three_body_4_index'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_4_index from disk ...'
   call read_array_4_index_tensor(mo_num,three_body_4_index,name_file)
  else
@@ -44,10 +44,10 @@ BEGIN_PROVIDER [ double precision, three_body_4_index, (mo_num, mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_4_index',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_4_index on disk ...' 
   call write_array_4_index_tensor(mo_num,three_body_4_index,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -69,7 +69,7 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12, (mo_num, mo_num,
  call wall_time(wall0)
 
  name_file = 'three_body_4_index_exch_12'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_4_index_exch_12 from disk ...'
   call read_array_4_index_tensor(mo_num,three_body_4_index_exch_12,name_file)
  else
@@ -98,10 +98,10 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12, (mo_num, mo_num,
  call wall_time(wall1)
  print*,'wall time for three_body_4_index_exch_12',wall1 - wall0
 
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_4_index_exch_12 on disk ...' 
   call write_array_4_index_tensor(mo_num,three_body_4_index_exch_12,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -123,7 +123,7 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12_part, (mo_num, mo_
  call wall_time(wall0)
 
  name_file = 'three_body_4_index_exch_12_part'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_4_index_exch_12_part from disk ...'
   call read_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part,name_file)
  else
@@ -150,10 +150,10 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12_part, (mo_num, mo_
   call wall_time(wall1)
  endif
  print*,'wall time for three_body_4_index_exch_12_part',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_4_index_exch_12_part on disk ...' 
   call write_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -175,7 +175,7 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12_part_bis, (mo_num,
  call wall_time(wall0)
 
  name_file = 'three_body_4_index_exch_12_part_bis'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_4_index_exch_12_part_bisfrom disk ...'
   call read_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part_bis,name_file)
  else
@@ -204,10 +204,10 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_12_part_bis, (mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_4_index_exch_12_part_bis',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_4_index_exch_12_part_bis on disk ...' 
   call write_array_4_index_tensor(mo_num,three_body_4_index_exch_12_part_bis,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -229,7 +229,7 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_231, (mo_num, mo_num,
  print*,'Providing the three_body_4_index_exch_231 ...'
  call wall_time(wall0)
  name_file = 'three_body_4_index_exch_231'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_4_index_exch_231 from disk ...'
   call read_array_4_index_tensor(mo_num,three_body_4_index_exch_231,name_file)
  else
@@ -257,10 +257,10 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_231, (mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_4_index_exch_231',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_4_index_exch_231 on disk ...' 
   call write_array_4_index_tensor(mo_num,three_body_4_index_exch_231,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -281,7 +281,7 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_312, (mo_num, mo_num,
  print*,'Providing the three_body_4_index_exch_312 ...'
  call wall_time(wall0)
  name_file = 'three_body_4_index_exch_312'
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_4_index_exch_312 from disk ...'
   call read_array_4_index_tensor(mo_num,three_body_4_index_exch_312,name_file)
  else
@@ -309,10 +309,10 @@ BEGIN_PROVIDER [ double precision, three_body_4_index_exch_312, (mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_4_index_exch_312',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_4_index_exch_312 on disk ...' 
   call write_array_4_index_tensor(mo_num,three_body_4_index_exch_312,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 

src/ortho_three_e_ints/three_e_5_idx.irp.f

@@ -15,7 +15,7 @@ BEGIN_PROVIDER [ double precision, three_body_5_index, (mo_num, mo_num, mo_num,
  print*,'Providing the three_body_5_index ...'
  name_file = 'three_body_5_index'
  call wall_time(wall0)
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_5_index from disk ...'
   call read_array_5_index_tensor(mo_num,three_body_5_index,name_file)
  else
@@ -49,10 +49,10 @@ BEGIN_PROVIDER [ double precision, three_body_5_index, (mo_num, mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_5_index',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_5_index on disk ...' 
   call write_array_5_index_tensor(mo_num,three_body_5_index,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 ! do n = 1, mo_num
 !  do l = 1, mo_num
@@ -87,7 +87,7 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_exch_13, (mo_num, mo_num,
  name_file = 'three_body_5_index_exch_13'
  print*,'Providing the three_body_5_index_exch_13 ...'
  call wall_time(wall0)
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_5_index_exch_13 from disk ...'
   call read_array_5_index_tensor(mo_num,three_body_5_index_exch_13,name_file)
  else
@@ -120,10 +120,10 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_exch_13, (mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_5_index_exch_13',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_5_index_exch_13 on disk ...' 
   call write_array_5_index_tensor(mo_num,three_body_5_index_exch_13,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 ! do n = 1, mo_num
 !  do l = 1, mo_num
@@ -157,7 +157,7 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_exch_32, (mo_num, mo_num,
  print*,'Providing the three_body_5_index_exch_32 ...'
  call wall_time(wall0)
 
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_5_index_exch_32 from disk ...'
   call read_array_5_index_tensor(mo_num,three_body_5_index_exch_32,name_file)
  else
@@ -191,10 +191,10 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_exch_32, (mo_num, mo_num,
  endif
  call wall_time(wall1)
  print*,'wall time for three_body_5_index_exch_32',wall1 - wall0
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_5_index_exch_32 on disk ...' 
   call write_array_5_index_tensor(mo_num,three_body_5_index_exch_32,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 ! do n = 1, mo_num
 !  do l = 1, mo_num
@@ -228,7 +228,7 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_exch_12, (mo_num, mo_num,
  print*,'Providing the three_body_5_index_exch_12 ...'
  call wall_time(wall0)
 
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_5_index_exch_12 from disk ...'
   call read_array_5_index_tensor(mo_num,three_body_5_index_exch_12,name_file)
  else
@@ -273,10 +273,10 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_exch_12, (mo_num, mo_num,
 !   enddo
 !  enddo
 ! enddo
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_5_index_exch_12 on disk ...' 
   call write_array_5_index_tensor(mo_num,three_body_5_index_exch_12,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -300,7 +300,7 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_312, (mo_num, mo_num, mo_n
  print*,'Providing the three_body_5_index_312 ...'
  call wall_time(wall0)
 
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_5_index_312 from disk ...'
   call read_array_5_index_tensor(mo_num,three_body_5_index_312,name_file)
  else
@@ -345,10 +345,10 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_312, (mo_num, mo_num, mo_n
 !   enddo
 !  enddo
 ! enddo
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_5_index_312 on disk ...' 
   call write_array_5_index_tensor(mo_num,three_body_5_index_312,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 
@@ -370,7 +370,7 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_132, (mo_num, mo_num, mo_n
  print*,'Providing the three_body_5_index_132 ...'
  call wall_time(wall0)
 
- if(read_three_body_ints)then
+ if(read_ortho_three_e_ints)then
   print*,'Reading three_body_5_index_132 from disk ...'
   call read_array_5_index_tensor(mo_num,three_body_5_index_132,name_file)
  else
@@ -415,10 +415,10 @@ BEGIN_PROVIDER [ double precision, three_body_5_index_132, (mo_num, mo_num, mo_n
 !   enddo
 !  enddo
 ! enddo
- if(write_three_body_ints)then
+ if(write_ortho_three_e_ints)then
   print*,'Writing three_body_5_index_132 on disk ...' 
   call write_array_5_index_tensor(mo_num,three_body_5_index_132,name_file)
-  call ezfio_set_three_body_ints_io_three_body_ints("Read")
+  call ezfio_set_ortho_three_e_ints_io_ortho_three_e_ints("Read")
  endif
 
 END_PROVIDER 

src/tc_bi_ortho/12.tc_bi_ortho.bats

@@ -7,9 +7,9 @@ source $QP_ROOT/quantum_package.rc
 function run_Ne() {
   qp set_file Ne_tc_scf 
   qp run cisd 
-  qp run tc_bi_ortho | tee Ne.ezfio.cisd_tc_bi_ortho.out  
+  qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out  
   eref=-128.77020441279302
-  energy="$(grep "eigval_right_tc_bi_orth =" Ne.ezfio.cisd_tc_bi_ortho.out)"
+  energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
   eq $energy $eref 1e-6
 }
 
@@ -18,3 +18,32 @@ function run_Ne() {
  run_Ne 
 }
 
+
+function run_C() {
+  qp set_file C_tc_scf 
+  qp run cisd 
+  qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out  
+  eref=-37.757536149952514
+  energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "C" {
+ run_C 
+}
+
+function run_O() {
+  qp set_file C_tc_scf 
+  qp run cisd 
+  qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out  
+  eref=-74.908518517716161
+  energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "O" {
+ run_O 
+}
+

src/tc_scf/11.tc_scf.bats

@@ -9,11 +9,13 @@ function run_Ne() {
   echo Ne > Ne.xyz
   qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
   qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen [1.5] 
   qp set tc_keywords bi_ortho True 
   qp set tc_keywords test_cycle_tc True
-  qp set ao_two_e_erf_ints mu_erf 0.87 
+
-  qp set tc_keywords j1b_pen [1.5]
-  qp set tc_keywords j1b_type 3 
   qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
   eref=-128.552134
   energy="$(qp get tc_scf bitc_energy)"
@@ -25,3 +27,75 @@ function run_Ne() {
  run_Ne 
 }
 
+function run_C() {
+  rm -rf C_tc_scf
+  echo C  > C.xyz
+  qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
+  qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen [1.5] 
+  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords test_cycle_tc True
+
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  eref=-37.691254356408791
+  energy="$(qp get tc_scf bitc_energy)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "C" {
+ run_C 
+}
+
+
+function run_O() {
+  rm -rf O_tc_scf
+  echo O  > O.xyz
+  qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
+  qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen [1.5] 
+  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords test_cycle_tc True
+
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  eref=-74.814687229354590
+  energy="$(qp get tc_scf bitc_energy)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "O" {
+ run_O 
+}
+
+
+
+function run_ch2() {
+  rm -rf ch2_tc_scf
+  cp ${QP_ROOT}/tests/input/ch2.xyz .
+  qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf 
+  qp run scf 
+
+  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set tc_keywords j1b_type 3
+  qp set tc_keywords j1b_pen '[1.5,10000,10000]'
+  qp set tc_keywords bi_ortho True
+  qp set tc_keywords test_cycle_tc True
+
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  eref=-38.903247818077737
+  energy="$(qp get tc_scf bitc_energy)"
+  eq $energy $eref 1e-6
+}
+
+
+@test "ch2" {
+ run_ch2 
+}
+

tests/input/ch2.xyz

@@ -0,0 +1,5 @@
+3
+
+C                    6.000000     0.000000     0.000000     0.173480
+H                    1.000000     0.000000    -0.861500    -0.520430
+H                    1.000000     0.000000     0.861500    -0.520430