Improvements to read cholesky integrals from a trexio file

ocaml/Input_ao_basis.ml

@@ -58,26 +58,36 @@ end = struct
   ;;
 
   let read_ao_prim_num () =
+    if Ezfio.has_ao_basis_ao_prim_num () then
       Ezfio.get_ao_basis_ao_prim_num ()
       |> Ezfio.flattened_ezfio
       |> Array.map AO_prim_number.of_int
+    else
+      [||]
   ;;
 
   let read_ao_prim_num_max () =
+    if Ezfio.has_ao_basis_ao_prim_num () then
       Ezfio.get_ao_basis_ao_prim_num ()
       |> Ezfio.flattened_ezfio
       |> Array.fold_left (fun x y -> if x>y then x else y) 0
       |> AO_prim_number.of_int
+    else
+      AO_prim_number.of_int 0
   ;;
 
   let read_ao_nucl () =
+    if Ezfio.has_ao_basis_ao_nucl () then
       let nmax = Nucl_number.get_max () in
       Ezfio.get_ao_basis_ao_nucl ()
       |> Ezfio.flattened_ezfio
       |> Array.map (fun x-> Nucl_number.of_int ~max:nmax x)
+    else
+      [||]
   ;;
 
   let read_ao_power () =
+    if Ezfio.has_ao_basis_ao_power () then
       let x = Ezfio.get_ao_basis_ao_power () in
       let dim = x.Ezfio.dim.(0) in
       let data = Ezfio.flattened_ezfio x in
@@ -92,18 +102,26 @@ end = struct
           result.(i-1) <- result.(i-1)^"z"^(string_of_int data.(2*dim+i-1));
       done;
       Array.map Angmom.Xyz.of_string result
+    else
+      [||]
   ;;
 
   let read_ao_coef () =
+    if Ezfio.has_ao_basis_ao_coef () then
       Ezfio.get_ao_basis_ao_coef ()
       |> Ezfio.flattened_ezfio
       |> Array.map AO_coef.of_float
+    else
+      [||]
   ;;
 
   let read_ao_expo () =
+    if Ezfio.has_ao_basis_ao_expo () then
       Ezfio.get_ao_basis_ao_expo ()
       |> Ezfio.flattened_ezfio
       |> Array.map AO_expo.of_float
+    else
+      [||]
   ;;
 
   let read_ao_cartesian () =

src/ao_two_e_ints/cholesky.irp.f

@@ -79,7 +79,7 @@ END_PROVIDER
    type(mmap_type) :: map
 
    PROVIDE nproc ao_cholesky_threshold do_direct_integrals qp_max_mem
-   PROVIDE nucl_coord ao_two_e_integral_schwartz
+   PROVIDE nucl_coord
    call set_multiple_levels_omp(.False.)
 
    call wall_time(wall0)

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -1,6 +1,22 @@
 
 ! ---
 
+logical function do_schwartz_accel(i,j,k,l)
+ implicit none
+ BEGIN_DOC
+ ! If true, use Schwatrz to accelerate direct integral calculation
+ END_DOC
+  integer, intent(in)            :: i, j, k, l
+  if (do_ao_cholesky) then
+    do_schwartz_accel = .False.
+  else
+    do_schwartz_accel = (ao_prim_num(i) * ao_prim_num(j) * &
+                         ao_prim_num(k) * ao_prim_num(l) > 1024 )
+  endif
+
+end function
+
+
 double precision function ao_two_e_integral(i, j, k, l)
 
   BEGIN_DOC
@@ -25,6 +41,7 @@ double precision function ao_two_e_integral(i, j, k, l)
   double precision, external     :: ao_two_e_integral_cosgtos
   double precision, external     :: ao_two_e_integral_schwartz_accel
 
+  logical, external :: do_schwartz_accel
 
   if(use_cosgtos) then
     !print *, ' use_cosgtos for ao_two_e_integral ?', use_cosgtos
@@ -35,7 +52,7 @@ double precision function ao_two_e_integral(i, j, k, l)
 
     ao_two_e_integral = ao_two_e_integral_erf(i, j, k, l)
 
-  else if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
+  else if (do_schwartz_accel(i,j,k,l)) then
 
        ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
 

src/tools/print_energy.irp.f

@@ -16,20 +16,20 @@ subroutine run
  implicit none
  call print_mol_properties
  print *, psi_energy + nuclear_repulsion
-! call print_energy_components
+ call print_energy_components
-! print *, 'E(HF) = ', HF_energy
+ print *, 'E(HF) = ', HF_energy
-! print *, 'E(CI) = ', psi_energy + nuclear_repulsion
+ print *, 'E(CI) = ', psi_energy + nuclear_repulsion
-! print *, ''
+ print *, ''
-! print *, 'E_kin(CI) = ', ref_bitmask_kinetic_energy
+ print *, 'E_kin(CI) = ', ref_bitmask_kinetic_energy
-! print *, 'E_kin(HF) = ', HF_kinetic_energy
+ print *, 'E_kin(HF) = ', HF_kinetic_energy
-! print *, ''
+ print *, ''
-! print *, 'E_ne (CI) = ', ref_bitmask_n_e_energy
+ print *, 'E_ne (CI) = ', ref_bitmask_n_e_energy
-! print *, 'E_ne (HF) = ', HF_n_e_energy
+ print *, 'E_ne (HF) = ', HF_n_e_energy
-! print *, ''
+ print *, ''
-! print *, 'E_1e (CI) = ', ref_bitmask_one_e_energy
+ print *, 'E_1e (CI) = ', ref_bitmask_one_e_energy
-! print *, 'E_1e (HF) = ', HF_one_electron_energy
+ print *, 'E_1e (HF) = ', HF_one_electron_energy
-! print *, ''
+ print *, ''
-! print *, 'E_2e (CI) = ', ref_bitmask_two_e_energy
+ print *, 'E_2e (CI) = ', ref_bitmask_two_e_energy
-! print *, 'E_2e (HF) = ', HF_two_electron_energy
+ print *, 'E_2e (HF) = ', HF_two_electron_energy
 
 end

src/trexio/import_trexio_integrals.irp.f

@@ -46,6 +46,8 @@ subroutine run(f)
   double precision, allocatable :: tmp(:,:,:)
   integer*8 :: offset, icount
 
+  integer :: k_num
+
   integer, external :: getUnitAndOpen
 
   if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
@@ -163,7 +165,8 @@ subroutine run(f)
 
           deallocate(Vi, V, tmp)
           print *, 'Cholesky AO integrals read from TREXIO file'
-      endif
+
+      else
 
           rc = trexio_has_ao_2e_int_eri(f)
           if (rc /= TREXIO_HAS_NOT) then
@@ -204,6 +207,7 @@ subroutine run(f)
               deallocate(buffer_i, buffer_values, Vi, V)
               print *, 'AO integrals read from TREXIO file'
           endif
+      endif
   else
       print *, 'AO integrals not found in TREXIO file'
   endif
@@ -270,7 +274,8 @@ subroutine run(f)
 
           deallocate(Vi, V, tmp)
           print *, 'Cholesky MO integrals read from TREXIO file'
-      endif
+
+      else
 
         rc = trexio_has_mo_2e_int_eri(f)
         if (rc /= TREXIO_HAS_NOT) then
@@ -310,6 +315,8 @@ subroutine run(f)
             print *, 'MO integrals read from TREXIO file'
         endif
 
+      endif
+
   else
       print *, 'MO integrals not found in TREXIO file'
   endif