devel/import_integrals/NEED

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

devel/import_integrals/import_integrals_mo.irp.f

@@ -1,156 +0,0 @@
-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

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

devel/import_integrals_ao/import_integrals_ao.irp.f

@@ -1,4 +1,4 @@
-program import_integrals_ao
+program print_integrals
   print *, 'Number of AOs?'
   read(*,*) ao_num
   TOUCH ao_num
@@ -8,28 +8,6 @@ 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
@@ -53,7 +31,7 @@ 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 +43,7 @@ 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 +54,7 @@ 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 +65,7 @@ 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 +76,7 @@ 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')