Fixed NAO import TREXIO

src/determinants/ref_bitmask.irp.f

@@ -1,9 +1,121 @@
- BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
+BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
+
-&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
+  use bitmasks
-&BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
+  implicit none
-&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
+  BEGIN_DOC
-&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
+  ! One-electron energy of the reference bitmask used in Slater rules
+  END_DOC
+
+  integer                        :: occ(N_int*bit_kind_size,2)
+  integer                        :: i
+
+  call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
+  call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
+
+
+  ref_bitmask_one_e_energy = 0.d0
+
+  do i = 1, elec_beta_num
+    ref_bitmask_one_e_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
+  enddo
+
+  do i = elec_beta_num+1,elec_alpha_num
+    ref_bitmask_one_e_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
+  enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
+
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Kinetic energy of the reference bitmask used in Slater rules
+  END_DOC
+
+  integer                        :: occ(N_int*bit_kind_size,2)
+  integer                        :: i
+
+  call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
+  call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
+
+
+  ref_bitmask_kinetic_energy   = 0.d0
+
+  do i = 1, elec_beta_num
+    ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
+  enddo
+
+  do i = elec_beta_num+1,elec_alpha_num
+    ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
+  enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
+
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Nucleus-electron energy of the reference bitmask used in Slater rules
+  END_DOC
+
+  integer                        :: occ(N_int*bit_kind_size,2)
+  integer                        :: i
+
+  call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
+  call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
+
+
+  ref_bitmask_n_e_energy = 0.d0
+
+  do i = 1, elec_beta_num
+    ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
+  enddo
+
+  do i = elec_beta_num+1,elec_alpha_num
+    ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
+  enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
+
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Energy of the reference bitmask used in Slater rules
+  END_DOC
+
+  integer                        :: occ(N_int*bit_kind_size,2)
+  integer                        :: i,j
+
+  call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
+  call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
+
+  ref_bitmask_two_e_energy = 0.d0
+
+  do i = 1, elec_beta_num
+    do j = i+1, elec_alpha_num
+      ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
+    enddo
+    do j= 1, elec_alpha_num
+      ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
+    enddo
+    do j = i+1, elec_beta_num
+      ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
+    enddo
+  enddo
+
+  do i = elec_beta_num+1,elec_alpha_num
+    do j = i+1, elec_alpha_num
+      ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
+    enddo
+  enddo
+
+END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
 &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
 &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
 
@@ -19,43 +131,6 @@
   call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
   call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
 
-
-  ref_bitmask_energy = 0.d0
-  ref_bitmask_one_e_energy = 0.d0
-  ref_bitmask_kinetic_energy   = 0.d0
-  ref_bitmask_n_e_energy = 0.d0
-  ref_bitmask_two_e_energy = 0.d0
-
-  do i = 1, elec_beta_num
-    ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
-    ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
-    ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
-    do j = i+1, elec_alpha_num
-      ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
-      ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
-    enddo
-    do j= 1, elec_alpha_num
-      ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
-      ref_bitmask_energy += mo_two_e_integrals_jj(occ(j,1),occ(i,2))
-    enddo
-    do j = i+1, elec_beta_num
-      ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
-      ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,2),occ(i,2))
-    enddo
-  enddo
-
-  do i = elec_beta_num+1,elec_alpha_num
-    ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
-    ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
-    ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
-    do j = i+1, elec_alpha_num
-      ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
-      ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(j,1),occ(i,1))
-    enddo
-  enddo
-
-  ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy +   ref_bitmask_n_e_energy
-
   ref_bitmask_energy_ab = 0.d0
   do i = 1, elec_alpha_num
    do j = 1, elec_beta_num
@@ -79,6 +154,17 @@
   enddo
   ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
 
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
+
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Energy of the reference bitmask used in Slater rules
+  END_DOC
+
+  ref_bitmask_energy = ref_bitmask_one_e_energy + ref_bitmask_two_e_energy
 
 
 END_PROVIDER

src/trexio/import_trexio_integrals.irp.f

@@ -165,6 +165,7 @@ subroutine run(f)
           write(iunit) tmp(:,:,:)
           close(iunit)
           call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read')
+          call ezfio_set_ao_two_e_ints_do_ao_cholesky(.True.)
 
           deallocate(Vi, V, tmp)
           print *, 'Cholesky AO integrals read from TREXIO file'
@@ -206,6 +207,7 @@ subroutine run(f)
 
               call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
               call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
+              call ezfio_set_ao_two_e_ints_do_ao_cholesky(.False.)
 
               deallocate(buffer_i, buffer_values, Vi, V)
               print *, 'AO integrals read from TREXIO file'
@@ -274,6 +276,7 @@ subroutine run(f)
           write(iunit) tmp(:,:,:)
           close(iunit)
           call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read')
+          call ezfio_set_ao_two_e_ints_do_ao_cholesky(.True.)
 
           deallocate(Vi, V, tmp)
           print *, 'Cholesky MO integrals read from TREXIO file'
@@ -314,6 +317,7 @@ subroutine run(f)
 
             call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
             call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
+            call ezfio_set_ao_two_e_ints_do_ao_cholesky(.False.)
             deallocate(buffer_i, buffer_values, Vi, V)
             print *, 'MO integrals read from TREXIO file'
         endif