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

@@ -11,8 +11,8 @@ subroutine run
   BEGIN_DOC
 ! Program to import integrals in the AO basis.
 !
-! one-electron integrals : format is : i j value 
-! two-electron integrals : format is : i j k l value  
+! one-electron integrals : format is : i j value
+! two-electron integrals : format is : i j k l value
 !  Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
 !
 ! These files are read:
@@ -30,7 +30,7 @@ subroutine run
 ! W.qp : electron repulsion integrals
 !
   END_DOC
-  
+
   integer :: iunit
   integer :: getunitandopen
 
@@ -38,14 +38,14 @@ subroutine run
   double precision :: integral
   double precision, allocatable :: A(:,:)
 
-  integer             :: n_integrals 
-  integer(key_kind), allocatable   :: buffer_i(:) 
+  integer             :: n_integrals
+  integer(key_kind), allocatable   :: buffer_i(:)
   real(integral_kind), allocatable :: buffer_values(:)
 
   call ezfio_set_ao_basis_ao_num(ao_num)
 
   allocate (A(ao_num,ao_num))
-  
+
   A(1,1) = huge(1.d0)
   iunit = getunitandopen('E.qp','r')
   read (iunit,*,end=9) A(1,1)
@@ -57,9 +57,19 @@ subroutine run
   endif
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('T.qp','r')
-  do 
+  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 
+  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 
+  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 
+  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 
+  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
@@ -116,7 +176,7 @@ subroutine run
   enddo
   13 continue
   close(iunit)
-  
+
   if (n_integrals > 0) then
     call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
   endif
@@ -126,5 +186,5 @@ subroutine run
 
   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')
-  
+
 end

devel/import_integrals/import_integrals_mo.irp.f

@@ -9,8 +9,8 @@ subroutine run
   BEGIN_DOC
 ! Program to import integrals in the MO basis.
 !
-! one-electron integrals : format is : i j value 
-! two-electron integrals : format is : i j k l value  
+! one-electron integrals : format is : i j value
+! two-electron integrals : format is : i j k l value
 !  Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
 !
 ! These files are read:
@@ -28,7 +28,7 @@ subroutine run
 ! Wmo.qp : electron repulsion integrals
 !
   END_DOC
-  
+
   integer :: iunit
   integer :: getunitandopen
 
@@ -36,13 +36,13 @@ subroutine run
   double precision :: integral
   double precision, allocatable :: A(:,:)
 
-  integer             :: n_integrals 
-  integer(key_kind), allocatable   :: buffer_i(:) 
+  integer             :: n_integrals
+  integer(key_kind), allocatable   :: buffer_i(:)
   real(integral_kind), allocatable :: buffer_values(:)
 
   allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
   allocate (A(mo_num,mo_num))
-  
+
   A(1,1) = huge(1.d0)
   iunit = getunitandopen('E.qp','r')
   read (iunit,*,end=9) A(1,1)
@@ -54,8 +54,10 @@ subroutine run
   endif
 
   A = 0.d0
+  i = 1
+  j = 1
   iunit = getunitandopen('Tmo.qp','r')
-  do 
+  do
     read (iunit,*,end=10) i,j, integral
     if (i<0 .or. i>mo_num) then
        print *, i
@@ -73,8 +75,10 @@ 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 
+  do
     read (iunit,*,end=14) i,j, integral
     if (i<0 .or. i>mo_num) then
        print *, i
@@ -92,8 +96,10 @@ 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 
+  do
     read (iunit,*,end=12) i,j, integral
     if (i<0 .or. i>mo_num) then
        print *, i
@@ -112,8 +118,12 @@ subroutine run
 
   iunit = getunitandopen('Wmo.qp','r')
   n_integrals=0
+  i = 1
+  j = 1
+  k = 1
+  l = 1
   buffer_values = 0.d0
-  do 
+  do
     read (iunit,*,end=13) i,j,k,l, integral
     if (i<0 .or. i>mo_num) then
        print *, i
@@ -142,15 +152,15 @@ subroutine run
   enddo
   13 continue
   close(iunit)
-  
+
   if (n_integrals > 0) then
     call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
           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')
-  
+
 end