Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 in…

…to dev-stable
QuantumPackage · Dec 16, 2024 · b3f481b · b3f481b
2 parents fe675fa + f6661b6
commit b3f481b
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diff --git a/src/determinants/ref_bitmask.irp.f b/src/determinants/ref_bitmask.irp.f
@@ -1,84 +1,170 @@
- BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
-&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
+BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
 
   use bitmasks
   implicit none
   BEGIN_DOC
-  ! Energy of the reference bitmask used in Slater rules
+  ! One-electron energy of the reference bitmask used in Slater rules
   END_DOC
 
   integer                        :: occ(N_int*bit_kind_size,2)
-  integer                        :: i,j
+  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_energy = 0.d0
   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
-  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))
+  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))
-      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
+END_PROVIDER
 
- ref_bitmask_energy_ab = 0.d0
- do i = 1, elec_alpha_num
-  do j = 1, elec_beta_num
-   ref_bitmask_energy_ab += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
+ BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
+&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
+&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
+
+  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_energy_ab = 0.d0
+  do i = 1, elec_alpha_num
+   do j = 1, elec_beta_num
+    ref_bitmask_energy_ab += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
+   enddo
   enddo
- enddo
 
- ref_bitmask_energy_aa = 0.d0
- do i = 1, elec_alpha_num
-  do j = 1, elec_alpha_num
-   ref_bitmask_energy_aa += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
+  ref_bitmask_energy_aa = 0.d0
+  do i = 1, elec_alpha_num
+   do j = 1, elec_alpha_num
+    ref_bitmask_energy_aa += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
+   enddo
   enddo
- enddo
- ref_bitmask_energy_aa = ref_bitmask_energy_aa * 0.5d0
+  ref_bitmask_energy_aa = ref_bitmask_energy_aa * 0.5d0
 
- ref_bitmask_energy_bb = 0.d0
- do i = 1, elec_beta_num
-  do j = 1, elec_beta_num
-   ref_bitmask_energy_bb += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
+  ref_bitmask_energy_bb = 0.d0
+  do i = 1, elec_beta_num
+   do j = 1, elec_beta_num
+    ref_bitmask_energy_bb += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
+   enddo
   enddo
- enddo
- ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
+  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

diff --git a/src/trexio/import_trexio_integrals.irp.f b/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