Parallel and OK.

Makefile

@@ -1,5 +1,5 @@
-IRPF90 = irpf90  #-a -d
+IRPF90 = irpf90 -DMPI #-a -d
-FC     = ifort
+FC     = mpif90 
 FCFLAGS= -O3 -xT
 
 SRC=

debug.irp.f

@@ -39,4 +39,9 @@ program debug
  print *, 'EPLF gamma         : ', eplf_gamma
  print *, 'EPLF integral      :', eplf_integral(i,j,eplf_gamma,point)
  print *, 'EPLF integral N    :', eplf_integral_numeric(i,j,eplf_gamma,point)
+ 
+ print *, ''
+ print *, 'EPLF grid Npoints  :', grid_eplf_x_num, grid_eplf_y_num, grid_eplf_z_num
+ print *, 'EPLF grid step     :', grid_eplf_step(:)
+ print *, 'EPLF grid origin   :', grid_eplf_origin(:)
 end

eplf.irp.f

@@ -3,7 +3,7 @@ BEGIN_PROVIDER  [ real, eplf_gamma ]
  BEGIN_DOC  
 ! Value of the gaussian for the EPLF
  END_DOC
- eplf_gamma = 10.
+ eplf_gamma = 1000.
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, eplf_integral_matrix, (ao_num,ao_num) ]
@@ -29,7 +29,9 @@ END_PROVIDER
  END_DOC
 
  integer :: i, j, k, l, m, n
+ double precision :: thr
 
+ thr = 1.d-12 / eplf_gamma
  eplf_up_up = 0.
  eplf_up_dn = 0.
 
@@ -40,35 +42,29 @@ END_PROVIDER
    double precision :: ao_mn
    ao_mn = eplf_integral_matrix(m,n)
 
-   if (ao_mn /= 0.d0) then
+   if (abs(ao_mn) > thr) then
     
     do k=1,ao_num
      do l=1,ao_num
       double precision :: ao_klmn
       ao_klmn = ao_mn*ao_value_p(k)*ao_value_p(l)
     
-      if (ao_klmn /= 0.d0) then
+      if (abs(ao_klmn) > thr) then
 
-       do j=1,elec_beta_num
+       do j=1,elec_alpha_num
         if (mo_coef_transp(j,n) /= 0.d0) then
-          do i=1,elec_beta_num
+          do i=1,elec_alpha_num
-           eplf_up_up = eplf_up_up + 2.d0*ao_klmn* &
+           eplf_up_up = eplf_up_up + ao_klmn* &
              mo_coef_transp(i,k)*mo_coef_transp(j,n) * &
             (mo_coef_transp(i,l)*mo_coef_transp(j,m) - &
              mo_coef_transp(i,m)*mo_coef_transp(j,l) )
           enddo
         endif
        enddo
-    
+
-       do j=1+elec_beta_num, elec_alpha_num
+       do j=1,elec_beta_num
         if (mo_coef_transp(j,n) /= 0.d0) then
           do i=1,elec_beta_num
-           eplf_up_up = eplf_up_up + 2.d0*ao_klmn* &
-             mo_coef_transp(i,k)*mo_coef_transp(j,n) * &
-            (mo_coef_transp(i,l)*mo_coef_transp(j,m) - &
-             mo_coef_transp(i,m)*mo_coef_transp(j,l) )
-          enddo
-          do i=1+elec_beta_num,elec_alpha_num
            eplf_up_up = eplf_up_up + ao_klmn* &
              mo_coef_transp(i,k)*mo_coef_transp(j,n) * &
             (mo_coef_transp(i,l)*mo_coef_transp(j,m) - &

eplf_grid.irp.f

@@ -0,0 +1,184 @@
+BEGIN_PROVIDER [ character*(100), grid_data_filename ]
+ BEGIN_DOC  
+! Name of the file containing the parameters of the grid
+ END_DOC
+ grid_data_filename = 'eplf_grid.data'
+END_PROVIDER
+
+BEGIN_PROVIDER [ character*(100), grid_cube_filename ]
+ BEGIN_DOC  
+! Name of the file containing the parameters of the grid
+ END_DOC
+ grid_cube_filename = 'eplf_grid.cube'
+END_PROVIDER
+
+ BEGIN_PROVIDER [ integer, grid_eplf_x_num ]
+&BEGIN_PROVIDER [ integer, grid_eplf_y_num ]
+&BEGIN_PROVIDER [ integer, grid_eplf_z_num ]
+&BEGIN_PROVIDER [ real   , grid_eplf_step  , (3) ]
+&BEGIN_PROVIDER [ real   , grid_eplf_origin, (3) ]
+
+ real, parameter :: UNDEFINED=123456789.123456789
+
+ BEGIN_DOC  
+! Number of grid points in x, y, z directions
+ END_DOC
+
+ integer :: Npoints(3)
+ real :: step_size(3)
+ real :: origin(3)
+ real :: opposite(3)
+
+ namelist /eplf_grid/ Npoints, step_size, origin, opposite
+
+ Npoints  (:)  = 80
+ origin   (:)  = UNDEFINED
+ opposite (:)  = UNDEFINED
+ step_size(:)  = UNDEFINED
+ 
+ logical :: do_next
+ inquire(file=grid_data_filename,exist=do_next)
+ if (do_next) then
+   open(99,file=grid_data_filename,action='READ',status='OLD')
+   read(99,eplf_grid,end=90,err=80)
+   close(99)
+ endif
+ 
+ 90 continue
+
+ if (origin(1) == UNDEFINED) then
+   integer :: i,l
+   do l=1,3
+    origin(l) = nucl_coord(1,l)
+    do i=2,nucl_num
+     origin(l) = min(origin(l),nucl_coord(i,l))
+    enddo
+    origin(l) = origin(l) - 4.
+   enddo
+ endif
+
+ if (opposite(1) == UNDEFINED) then
+   do l=1,3
+    opposite(l) = nucl_coord(1,l)
+    do i=2,nucl_num
+     opposite(l) = max(opposite(l),nucl_coord(i,l))
+    enddo
+    opposite(l) = opposite(l) + 4.
+   enddo
+ endif
+
+ if (step_size(1) == UNDEFINED) then
+   do l=1,3
+     step_size(l) = (opposite(l) - origin(l))/float(Npoints(l))
+   enddo
+ endif
+
+ do l=1,3
+   grid_eplf_origin(l) = origin(l)
+   grid_eplf_step(l)   = step_size(l)
+ enddo
+ grid_eplf_x_num = Npoints(1)
+ grid_eplf_y_num = Npoints(2)
+ grid_eplf_z_num = Npoints(3)
+
+ return
+
+ 80 continue
+ print *, 'Error in input file'
+ stop 1
+ 
+END_PROVIDER
+
+BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_num) ]
+ implicit none
+ BEGIN_DOC
+! EPLF on a grid
+ END_DOC
+
+ IRP_IF MPI
+   include 'mpif.h'
+ IRP_ENDIF
+
+ integer :: ix, iy, iz
+ integer :: ibegin, iend
+
+ do iz=1,grid_eplf_z_num 
+  do iy=1,grid_eplf_y_num 
+   do ix=1,grid_eplf_x_num 
+    grid_eplf(ix,iy,iz) = 0.
+   enddo
+  enddo
+ enddo
+
+ integer :: icount
+ icount = mpi_size
+ do iz=1,grid_eplf_z_num
+  if (mpi_master) then
+    print *,  iz
+  endif
+  point(3) = grid_eplf_origin(3)+(iz-1)*grid_eplf_step(3)
+  do iy=1,grid_eplf_y_num 
+   point(2) = grid_eplf_origin(2)+(iy-1)*grid_eplf_step(2)
+   do ix=1,grid_eplf_x_num 
+    icount = icount-1
+    if (icount == mpi_rank) then
+     point(1) = grid_eplf_origin(1)+(ix-1)*grid_eplf_step(1)
+     TOUCH point
+     grid_eplf(ix,iy,iz) = eplf_value
+    endif
+    if (icount == 0) then
+      icount = mpi_size
+    endif
+   enddo
+  enddo
+ enddo
+
+ IRP_IF MPI
+   integer :: dim, ierr
+   real   :: buffer(grid_eplf_x_num*grid_eplf_y_num*grid_eplf_z_num)
+   icount = 0
+   do iz=1,grid_eplf_z_num 
+    do iy=1,grid_eplf_y_num 
+     do ix=1,grid_eplf_x_num 
+      buffer(icount+ix) = grid_eplf(ix,iy,iz)
+     enddo
+     icount = icount + grid_eplf_x_num
+    enddo
+   enddo
+   dim = grid_eplf_x_num * grid_eplf_y_num * grid_eplf_z_num
+   call MPI_REDUCE(buffer,grid_eplf,dim,mpi_real, &
+       mpi_sum,0,MPI_COMM_WORLD,ierr)
+   call MPI_BARRIER(MPI_COMM_WORLD,ierr)
+ IRP_ENDIF
+
+END_PROVIDER
+
+subroutine write_grid_eplf
+ implicit none
+ integer :: i
+ integer :: l
+ integer :: ix, iy, iz
+ if (.not.mpi_master) then
+  return
+ endif
+ open(unit=99,file=grid_cube_filename,status='UNKNOWN',action='WRITE')
+ write (99,*) 'Cube File'
+ write (99,*) 'Analytical EPLF grid'
+ write (99,10) nucl_num,(grid_eplf_origin(i), i=1,3)
+ write (99,10) grid_eplf_x_num, grid_eplf_step(1), 0., 0.
+ write (99,10) grid_eplf_y_num, 0., grid_eplf_step(2), 0.
+ write (99,10) grid_eplf_z_num, 0., 0., grid_eplf_step(3)
+ do i=1,nucl_num
+  write (99,11) int(nucl_charge(i)), nucl_charge(i), (nucl_coord(i,l),l=1,3)
+ enddo
+ do ix = 1, grid_eplf_x_num
+  do iy = 1, grid_eplf_y_num
+    write (99,20) (grid_eplf(ix,iy,iz), iz=1, grid_eplf_z_num)
+  enddo
+ enddo
+ 10   format (2X,I3,3(2X,F10.6))
+ 11   format (2X,I3,4(2X,F10.6))
+ 20   format (6(E13.5))
+ close(99)
+end    
+

eplf_hf.irp.f

@@ -0,0 +1,5 @@
+program debug
+ PROVIDE ao_prim_num_max
+ call write_grid_eplf()
+end
+

mpi.irp.f

@@ -0,0 +1,35 @@
+ BEGIN_PROVIDER [ integer, mpi_rank   ]
+&BEGIN_PROVIDER [ integer, mpi_size   ]
+&BEGIN_PROVIDER [ logical, mpi_master ]
+ implicit none
+
+ IRP_IF MPI
+  include 'mpif.h'
+ IRP_ENDIF
+
+ BEGIN_DOC  
+! mpi_rank   : ID of the current processor
+!
+! mpi_size   : Total number of processors
+!
+! mpi_master : True if the current processor is the master
+ END_DOC
+
+
+ mpi_size   = 1
+ mpi_rank   = 0
+
+ IRP_IF  MPI
+
+  integer :: ierr
+  call MPI_INIT(ierr)
+  call MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
+  call MPI_COMM_SIZE(MPI_COMM_WORLD, mpi_size, ierr)
+
+ IRP_ENDIF
+
+ mpi_master = (mpi_rank == 0)
+
+END_PROVIDER
+
+