Fixing import_integrals_mo

devel/import_integrals/import_integrals_ao.irp.f

@@ -53,7 +53,7 @@ subroutine run
   close(iunit)
   if (A(1,1) /= huge(1.d0)) then
     call ezfio_set_nuclei_nuclear_repulsion(A(1,1))
-    call ezfio_set_nuclei_io_nuclear_repulsion("Read")
+    call ezfio_set_nuclei_io_nuclear_repulsion('Read')
   endif
 
   A = 0.d0
@@ -65,7 +65,7 @@ subroutine run
   10 continue
   close(iunit)
   call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A(1:ao_num, 1:ao_num))
-  call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read")
+  call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
 
   A = 0.d0
   iunit = getunitandopen('S.qp','r')
@@ -76,7 +76,7 @@ subroutine run
   11 continue
   close(iunit)
   call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A(1:ao_num, 1:ao_num))
-  call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read")
+  call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
 
   A = 0.d0
   iunit = getunitandopen('P.qp','r')
@@ -87,7 +87,7 @@ subroutine run
   14 continue
   close(iunit)
   call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A(1:ao_num,1:ao_num))
-  call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read")
+  call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
 
   A = 0.d0
   iunit = getunitandopen('V.qp','r')
@@ -98,7 +98,7 @@ subroutine run
   12 continue
   close(iunit)
   call ezfio_set_ao_one_e_ints_ao_integrals_e_n(A(1:ao_num, 1:ao_num))
-  call ezfio_set_ao_one_e_ints_io_ao_integrals_e_n("Read")
+  call ezfio_set_ao_one_e_ints_io_ao_integrals_e_n('Read')
 
   allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
   iunit = getunitandopen('W.qp','r')

devel/import_integrals/import_integrals_mo.irp.f

@@ -1,4 +1,5 @@
 program import_integrals_mo
+  PROVIDE mo_num
   call run
 end
 
@@ -39,8 +40,7 @@ subroutine run
   integer(key_kind), allocatable   :: buffer_i(:) 
   real(integral_kind), allocatable :: buffer_values(:)
 
-  call ezfio_set_mo_basis_mo_num(mo_num)
+  allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
-
   allocate (A(mo_num,mo_num))
   
   A(1,1) = huge(1.d0)
@@ -50,53 +50,93 @@ subroutine run
   close(iunit)
   if (A(1,1) /= huge(1.d0)) then
     call ezfio_set_nuclei_nuclear_repulsion(A(1,1))
-    call ezfio_set_nuclei_io_nuclear_repulsion("Read")
+    call ezfio_set_nuclei_io_nuclear_repulsion('Read')
   endif
 
   A = 0.d0
   iunit = getunitandopen('Tmo.qp','r')
   do 
     read (iunit,*,end=10) i,j, integral
+    if (i<0 .or. i>mo_num) then
+       print *, i
+       stop 'i out of bounds in Tmo.qp'
+    endif
+    if (j<0 .or. j>mo_num) then
+       print *, j
+       stop 'j out of bounds in Tmo.qp'
+    endif
     A(i,j) = integral
   enddo
   10 continue
   close(iunit)
-  call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A(1:mo_num, 1:mo_num))
+  call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A)
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic("Read")
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
 
   A = 0.d0
   iunit = getunitandopen('Pmo.qp','r')
   do 
     read (iunit,*,end=14) i,j, integral
+    if (i<0 .or. i>mo_num) then
+       print *, i
+       stop 'i out of bounds in Pmo.qp'
+    endif
+    if (j<0 .or. j>mo_num) then
+       print *, j
+       stop 'j out of bounds in Pmo.qp'
+    endif
     A(i,j) = integral
   enddo
   14 continue
   close(iunit)
-  call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A(1:mo_num,1:mo_num))
+  call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo("Read")
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
 
   A = 0.d0
   iunit = getunitandopen('Vmo.qp','r')
   do 
     read (iunit,*,end=12) i,j, integral
+    if (i<0 .or. i>mo_num) then
+       print *, i
+       stop 'i out of bounds in Vmo.qp'
+    endif
+    if (j<0 .or. j>mo_num) then
+       print *, j
+       stop 'j out of bounds in Vmo.qp'
+    endif
     A(i,j) = integral
   enddo
   12 continue
   close(iunit)
-  call ezfio_set_mo_one_e_ints_mo_integrals_e_n(A(1:mo_num, 1:mo_num))
+  call ezfio_set_mo_one_e_ints_mo_integrals_e_n(A)
-  call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n("Read")
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('Read')
 
-  allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
   iunit = getunitandopen('Wmo.qp','r')
   n_integrals=0
   buffer_values = 0.d0
   do 
     read (iunit,*,end=13) i,j,k,l, integral
+    if (i<0 .or. i>mo_num) then
+       print *, i
+       stop 'i out of bounds in Wmo.qp'
+    endif
+    if (j<0 .or. j>mo_num) then
+       print *, j
+       stop 'j out of bounds in Wmo.qp'
+    endif
+    if (k<0 .or. k>mo_num) then
+       print *, k
+       stop 'k out of bounds in Wmo.qp'
+    endif
+    if (l<0 .or. l>mo_num) then
+       print *, l
+       stop 'l out of bounds in Wmo.qp'
+    endif
     n_integrals += 1
-    call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
+    call mo_two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
     buffer_values(n_integrals) = integral
     if (n_integrals == size(buffer_i)) then
-      call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
+      call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
+             real(mo_integrals_threshold,integral_kind))
       n_integrals = 0
     endif
   enddo
@@ -104,11 +144,11 @@ subroutine run
   close(iunit)
   
   if (n_integrals > 0) then
-    call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values)
+    call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
+          real(mo_integrals_threshold,integral_kind))
   endif
 
-  call map_sort(mo_integrals_map)
+  call map_merge(mo_integrals_map)
-  call map_unique(mo_integrals_map)
 
   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')