Fixing import_integrals_mo

devel/import_integrals/NEED

@@ -0,0 +1,3 @@
+nuclei
+ao_one_e_ints ao_two_e_ints
+mo_one_e_ints mo_two_e_ints

devel/import_integrals/import_integrals_ao.irp.f

@@ -1,4 +1,4 @@
-program print_integrals
+program import_integrals_ao
   print *, 'Number of AOs?'
   read(*,*) ao_num
   TOUCH ao_num
@@ -8,6 +8,28 @@ end
 subroutine run
   use map_module
   implicit none
+  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  
+!  Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
+!
+! These files are read:
+!
+! E.qp : Contains the nuclear repulsion energy
+!
+! T.qp : kinetic energy integrals
+!
+! S.qp : overlap matrix
+!
+! P.qp : pseudopotential integrals
+!
+! V.qp : electron-nucleus potential
+!
+! W.qp : electron repulsion integrals
+!
+  END_DOC
   
   integer :: iunit
   integer :: getunitandopen
@@ -31,7 +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
@@ -43,7 +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')
@@ -54,7 +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')
@@ -65,7 +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')
@@ -76,7 +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

@@ -0,0 +1,156 @@
+program import_integrals_mo
+  PROVIDE mo_num
+  call run
+end
+
+subroutine run
+  use map_module
+  implicit none
+  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  
+!  Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
+!
+! These files are read:
+!
+! E.qp : Contains the nuclear repulsion energy
+!
+! Tmo.qp : kinetic energy integrals
+!
+! Smo.qp : overlap matrix
+!
+! Pmo.qp : pseudopotential integrals
+!
+! Vmo.qp : electron-nucleus potential
+!
+! Wmo.qp : electron repulsion integrals
+!
+  END_DOC
+  
+  integer :: iunit
+  integer :: getunitandopen
+
+  integer ::i,j,k,l
+  double precision :: integral
+  double precision, allocatable :: A(:,:)
+
+  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)
+  9 continue
+  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')
+  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)
+  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)
+  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)
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('Read')
+
+  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 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, &
+             real(mo_integrals_threshold,integral_kind))
+      n_integrals = 0
+    endif
+  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_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

devel/import_integrals_ao/NEED

@@ -1 +0,0 @@
-nuclei ao_one_e_ints ao_two_e_ints