Fixed dimensions in cholesky

devel/trexio/EZFIO.cfg

@@ -34,9 +34,21 @@ doc: If True, export two-electron integrals in AO basis
 interface: ezfio, ocaml, provider
 default: False
 
+[export_ao_two_e_ints_cholesky]
+type: logical
+doc: If True, export Cholesky-decomposed two-electron integrals in AO basis
+interface: ezfio, ocaml, provider
+default: False
+
 [export_mo_two_e_ints]
 type: logical
 doc: If True, export two-electron integrals in MO basis
 interface: ezfio, ocaml, provider
 default: False
 
+[export_mo_two_e_ints_cholesky]
+type: logical
+doc: If True, export Cholesky-decomposed two-electron integrals in MO basis
+interface: ezfio, ocaml, provider
+default: False
+

devel/trexio/export_trexio_routines.irp.f

@@ -319,6 +319,47 @@ subroutine export_trexio
     end if
   end if
 
+! Two-e AO integrals - Cholesky
+! -----------------------------
+
+  integer(4) :: chol_index(3,BUFSIZE)
+  double precision :: chol_buffer(BUFSIZE)
+
+  if (export_ao_two_e_ints_cholesky) then
+    print *, 'AO two-e integrals Cholesky'
+
+    rc = trexio_write_ao_2e_int_eri_cholesky_num(f, cholesky_ao_num)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    icount = 0_8
+    offset = 0_8
+    do k=1,cholesky_ao_num
+     do j=1,ao_num
+      do i=1,ao_num
+         integral = cholesky_ao(i,j,k)
+         if (integral == 0.d0) cycle
+         icount += 1_8
+         chol_buffer(icount) = integral
+         chol_index(1,icount) = i
+         chol_index(2,icount) = j
+         chol_index(3,icount) = k
+         if (icount == BUFSIZE) then
+           rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           offset += icount
+           icount = 0_8
+         end if
+      end do
+     end do
+    end do
+
+    if (icount > 0_8) then
+      rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end if
+  end if
+
+
 
 ! Molecular orbitals
 ! ------------------
@@ -404,6 +445,42 @@ subroutine export_trexio
     end if
   end if
 
+! Two-e MO integrals - Cholesky
+! -----------------------------
+
+  if (export_mo_two_e_ints_cholesky) then
+    print *, 'MO two-e integrals Cholesky'
+
+    rc = trexio_write_mo_2e_int_eri_cholesky_num(f, cholesky_ao_num)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    icount = 0_8
+    offset = 0_8
+    do k=1,cholesky_ao_num
+     do j=1,mo_num
+      do i=1,mo_num
+         integral = cholesky_mo(i,j,k)
+         if (integral == 0.d0) cycle
+         icount += 1_8
+         chol_buffer(icount) = integral
+         chol_index(1,icount) = i
+         chol_index(2,icount) = j
+         chol_index(3,icount) = k
+         if (icount == BUFSIZE) then
+           rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           offset += icount
+           icount = 0_8
+         end if
+      end do
+     end do
+    end do
+
+    if (icount > 0_8) then
+      rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    end if
+  end if
 
 
 ! One-e RDM

devel/trexio/install

@@ -16,7 +16,7 @@ scripts_list="qp_import_trexio.py"
 # ${QP_ROOT}/scripts/ directory.
 for i in $scripts_list
 do
-  find ${QP_ROOT}/scripts/$i -type l -delete
+  find ${QP_ROOT}/scripts/$i -type l -delete 2> /dev/null
 done
 
 # Create symlink in scripts