map_unique

devel/cc/spatial_to_spin_MO.irp.f

@@ -96,7 +96,7 @@ subroutine get_fock_matrix_alpha(det,F)
 
   integer :: i,j,k
 
-  F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
+  F(:,:) = fock_op_cshell_ref_bitmask(:,:)
 
 end    
 
@@ -112,7 +112,7 @@ subroutine get_fock_matrix_beta(det,F)
 
   integer :: i,j,k
 
-  F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
+  F(:,:) = fock_op_cshell_ref_bitmask(:,:)
 
 end    
 

devel/import_integrals/import_integrals_ao.irp.f

@@ -57,9 +57,19 @@ subroutine run
   endif
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('T.qp','r')
   do
     read (iunit,*,end=10) i,j, integral
+    if (i<0 .or. i>ao_num) then
+       print *, i
+       stop 'i out of bounds in T.qp'
+    endif
+    if (j<0 .or. j>ao_num) then
+       print *, j
+       stop 'j out of bounds in T.qp'
+    endif
     A(i,j) = integral
   enddo
   10 continue
@@ -68,9 +78,19 @@ subroutine run
   call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('S.qp','r')
   do
     read (iunit,*,end=11) i,j, integral
+    if (i<0 .or. i>ao_num) then
+       print *, i
+       stop 'i out of bounds in S.qp'
+    endif
+    if (j<0 .or. j>ao_num) then
+       print *, j
+       stop 'j out of bounds in S.qp'
+    endif
     A(i,j) = integral
   enddo
   11 continue
@@ -79,8 +99,18 @@ subroutine run
   call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('P.qp','r')
   do
+    if (i<0 .or. i>ao_num) then
+       print *, i
+       stop 'i out of bounds in P.qp'
+    endif
+    if (j<0 .or. j>ao_num) then
+       print *, j
+       stop 'j out of bounds in P.qp'
+    endif
     read (iunit,*,end=14) i,j, integral
     A(i,j) = integral
   enddo
@@ -90,9 +120,19 @@ subroutine run
   call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('V.qp','r')
   do
     read (iunit,*,end=12) i,j, integral
+    if (i<0 .or. i>ao_num) then
+       print *, i
+       stop 'i out of bounds in V.qp'
+    endif
+    if (j<0 .or. j>ao_num) then
+       print *, j
+       stop 'j out of bounds in V.qp'
+    endif
     A(i,j) = integral
   enddo
   12 continue
@@ -103,9 +143,29 @@ subroutine run
   allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
   iunit = getunitandopen('W.qp','r')
   n_integrals=0
+  i = 1
+  j = 1
+  k = 1
+  l = 1
   buffer_values = 0.d0
   do
     read (iunit,*,end=13) i,j,k,l, integral
+    if (i<0 .or. i>ao_num) then
+       print *, i
+       stop 'i out of bounds in W.qp'
+    endif
+    if (j<0 .or. j>ao_num) then
+       print *, j
+       stop 'j out of bounds in W.qp'
+    endif
+    if (k<0 .or. k>ao_num) then
+       print *, k
+       stop 'k out of bounds in W.qp'
+    endif
+    if (l<0 .or. l>ao_num) then
+       print *, l
+       stop 'l out of bounds in W.qp'
+    endif
     n_integrals += 1
     call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
     buffer_values(n_integrals) = integral

devel/import_integrals/import_integrals_mo.irp.f

@@ -54,6 +54,8 @@ subroutine run
   endif
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('Tmo.qp','r')
   do
     read (iunit,*,end=10) i,j, integral
@@ -73,6 +75,8 @@ subroutine run
   call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('Pmo.qp','r')
   do
     read (iunit,*,end=14) i,j, integral
@@ -92,6 +96,8 @@ subroutine run
   call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('Vmo.qp','r')
   do
     read (iunit,*,end=12) i,j, integral
@@ -112,6 +118,10 @@ subroutine run
 
   iunit = getunitandopen('Wmo.qp','r')
   n_integrals=0
+  i = 1
+  j = 1
+  k = 1
+  l = 1
   buffer_values = 0.d0
   do
     read (iunit,*,end=13) i,j,k,l, integral
@@ -148,7 +158,7 @@ subroutine run
           real(mo_integrals_threshold,integral_kind))
   endif
 
-  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')