1e integrals in EZFIO

src/AO_Basis/EZFIO.cfg

@@ -77,3 +77,11 @@ interface: ezfio
 default: false
 
 
+[integral_pseudo]
+type: double precision
+doc: Pseudopotential integrals in AO basis set
+size: (ao_basis.ao_num,ao_basis.ao_num)
+interface: ezfio
+default: false
+
+

src/AO_Basis/ao_overlap.irp.f

@@ -14,10 +14,10 @@
   double precision :: alpha, beta, c
   double precision :: A_center(3), B_center(3)
   integer :: power_A(3), power_B(3)
-!   if (read_ao_one_integrals) then
+   if (read_ao_one_integrals) then
-!     call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
+     call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
-!     print *,  'AO overlap integrals read from disk'
+     print *,  'AO overlap integrals read from disk'
-!  else
+  else
     dim1=100
     !$OMP PARALLEL DO SCHEDULE(GUIDED) &
     !$OMP DEFAULT(NONE) &
@@ -60,11 +60,11 @@
     enddo
     enddo
     !$OMP END PARALLEL DO
-!  endif
+  endif
-!  if (write_ao_one_integrals) then
+  if (write_ao_one_integrals) then
-!     call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
+     call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
-!     print *,  'AO overlap integrals written to disk'
+     print *,  'AO overlap integrals written to disk'
-!  endif
+  endif
 
 END_PROVIDER
 

src/Integrals_Monoelec/kin_ao_ints.irp.f

@@ -128,8 +128,7 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num,ao_num)]
   integer                        :: i,j,k,l
   
   if (read_ao_one_integrals) then
-    call read_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
+    call ezfio_get_ao_basis_integral_kinetic(ao_kinetic_integral)
-        size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
     print *,  'AO kinetic integrals read from disk'
   else
     !$OMP PARALLEL DO DEFAULT(NONE) &
@@ -143,8 +142,7 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num,ao_num)]
     !$OMP END PARALLEL DO
   endif
   if (write_ao_one_integrals) then
-    call write_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
+    call ezfio_set_ao_basis_integral_kinetic(ao_kinetic_integral)
-        size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
     print *,  'AO kinetic integrals written to disk'
   endif
 END_PROVIDER

src/Integrals_Monoelec/kin_mo_ints.irp.f

@@ -5,8 +5,7 @@ BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num,mo_tot_num)]
   END_DOC
 
   if (read_mo_one_integrals) then
-    call read_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+    call ezfio_get_mo_basis_integral_kinetic(mo_kinetic_integral)
-        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
     print *,  'MO kinetic integrals read from disk'
   else
     call ao_to_mo(                                                   &
@@ -17,8 +16,7 @@ BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num,mo_tot_num)]
         )
   endif
   if (write_mo_one_integrals) then
-    call write_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+    call ezfio_set_mo_basis_integral_kinetic(mo_kinetic_integral)
-        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
     print *,  'MO kinetic integrals written to disk'
   endif
 

src/Integrals_Monoelec/pot_ao_ints.irp.f

@@ -11,8 +11,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num,ao_num)]
    double precision               :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
    
    if (read_ao_one_integrals) then
-    call read_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral,      &
+     call ezfio_get_ao_basis_integral_nuclear(ao_nucl_elec_integral)
-            size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
      print *,  'AO N-e integrals read from disk'
    else
      
@@ -74,8 +73,7 @@ BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num,ao_num)]
      !$OMP END PARALLEL
    endif
    if (write_ao_one_integrals) then
-    call write_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
+     call ezfio_set_ao_basis_integral_nuclear(ao_nucl_elec_integral)
-            size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
      print *,  'AO N-e integrals written to disk'
    endif
    

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -5,8 +5,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num,ao_num)]
   END_DOC
   
   if (read_ao_one_integrals) then
-    call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
+    call ezfio_get_ao_basis_integral_pseudo(ao_pseudo_integral)
-        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
     print *,  'AO pseudopotential integrals read from disk'
   else
     
@@ -22,8 +21,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num,ao_num)]
   endif
   
   if (write_ao_one_integrals) then
-    call write_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
+    call ezfio_set_ao_basis_integral_pseudo(ao_pseudo_integral)
-        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
     print *,  'AO pseudopotential integrals written to disk'
   endif
   

src/Integrals_Monoelec/pot_mo_ints.irp.f

@@ -5,8 +5,7 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num,mo_tot_num)
  END_DOC
 
   if (read_mo_one_integrals) then
-    call read_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral,      &
+     call ezfio_get_mo_basis_integral_nuclear(mo_nucl_elec_integral)
-        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
     print *,  'MO N-e integrals read from disk'
   else
     call ao_to_mo(                                                   &
@@ -17,8 +16,7 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num,mo_tot_num)
         )
   endif
   if (write_mo_one_integrals) then
-    call write_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral, &
+     call ezfio_set_mo_basis_integral_nuclear(mo_nucl_elec_integral)
-        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
     print *,  'MO N-e integrals written to disk'
   endif
 

src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f

@@ -5,8 +5,7 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num,mo_tot_num)]
   END_DOC
   
   if (read_mo_one_integrals) then
-    call read_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
+    call ezfio_get_mo_basis_integral_pseudo(mo_pseudo_integral)
-        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
     print *,  'MO pseudopotential integrals read from disk'
   else
     call ao_to_mo(                                                   &
@@ -17,8 +16,7 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num,mo_tot_num)]
         )
   endif
   if (write_mo_one_integrals) then
-    call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
+    call ezfio_set_mo_basis_integral_pseudo(mo_pseudo_integral)
-        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
     print *,  'MO pseudopotential integrals written to disk'
   endif
 

src/MO_Basis/EZFIO.cfg

@@ -30,3 +30,27 @@ size: (mo_basis.mo_tot_num)
 type: character*(32)
 doc: Ao_md5
 interface: ezfio
+
+[integral_nuclear]
+type: double precision
+doc: Nucleus-electron integrals in MO basis set
+size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num)
+interface: ezfio
+default: false
+
+[integral_kinetic]
+type: double precision
+doc: Kinetic energy integrals in MO basis set
+size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num)
+interface: ezfio
+default: false
+
+
+[integral_pseudo]
+type: double precision
+doc: Pseudopotential integrals in MO basis set
+size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num)
+interface: ezfio
+default: false
+
+