mirror of
https://gitlab.com/scemama/eplf
synced 2024-11-19 04:22:38 +01:00
185 lines
4.2 KiB
Fortran
185 lines
4.2 KiB
Fortran
BEGIN_PROVIDER [ character*(100), grid_data_filename ]
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BEGIN_DOC
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! Name of the file containing the parameters of the grid
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END_DOC
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grid_data_filename = 'eplf_grid.data'
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END_PROVIDER
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BEGIN_PROVIDER [ character*(100), grid_cube_filename ]
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BEGIN_DOC
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! Name of the file containing the parameters of the grid
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END_DOC
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grid_cube_filename = 'eplf_grid.cube'
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END_PROVIDER
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BEGIN_PROVIDER [ integer, grid_eplf_x_num ]
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&BEGIN_PROVIDER [ integer, grid_eplf_y_num ]
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&BEGIN_PROVIDER [ integer, grid_eplf_z_num ]
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&BEGIN_PROVIDER [ real , grid_eplf_step , (3) ]
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&BEGIN_PROVIDER [ real , grid_eplf_origin, (3) ]
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real, parameter :: UNDEFINED=123456789.123456789
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BEGIN_DOC
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! Number of grid points in x, y, z directions
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END_DOC
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integer :: Npoints(3)
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real :: step_size(3)
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real :: origin(3)
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real :: opposite(3)
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namelist /eplf_grid/ Npoints, step_size, origin, opposite
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Npoints (:) = 80
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origin (:) = UNDEFINED
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opposite (:) = UNDEFINED
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step_size(:) = UNDEFINED
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logical :: do_next
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inquire(file=grid_data_filename,exist=do_next)
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if (do_next) then
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open(99,file=grid_data_filename,action='READ',status='OLD')
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read(99,eplf_grid,end=90,err=80)
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close(99)
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endif
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90 continue
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if (origin(1) == UNDEFINED) then
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integer :: i,l
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do l=1,3
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origin(l) = nucl_coord(1,l)
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do i=2,nucl_num
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origin(l) = min(origin(l),nucl_coord(i,l))
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enddo
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origin(l) = origin(l) - 4.
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enddo
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endif
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if (opposite(1) == UNDEFINED) then
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do l=1,3
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opposite(l) = nucl_coord(1,l)
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do i=2,nucl_num
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opposite(l) = max(opposite(l),nucl_coord(i,l))
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enddo
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opposite(l) = opposite(l) + 4.
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enddo
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endif
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if (step_size(1) == UNDEFINED) then
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do l=1,3
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step_size(l) = (opposite(l) - origin(l))/float(Npoints(l))
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enddo
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endif
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do l=1,3
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grid_eplf_origin(l) = origin(l)
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grid_eplf_step(l) = step_size(l)
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enddo
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grid_eplf_x_num = Npoints(1)
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grid_eplf_y_num = Npoints(2)
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grid_eplf_z_num = Npoints(3)
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return
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80 continue
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print *, 'Error in input file'
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stop 1
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END_PROVIDER
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BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_num) ]
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implicit none
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BEGIN_DOC
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! EPLF on a grid
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END_DOC
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IRP_IF MPI
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include 'mpif.h'
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IRP_ENDIF
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integer :: ix, iy, iz
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integer :: ibegin, iend
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do iz=1,grid_eplf_z_num
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do iy=1,grid_eplf_y_num
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do ix=1,grid_eplf_x_num
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grid_eplf(ix,iy,iz) = 0.
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enddo
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enddo
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enddo
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integer :: icount
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icount = mpi_size
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do iz=1,grid_eplf_z_num
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if (mpi_master) then
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print *, iz
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endif
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point(3) = grid_eplf_origin(3)+(iz-1)*grid_eplf_step(3)
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do iy=1,grid_eplf_y_num
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point(2) = grid_eplf_origin(2)+(iy-1)*grid_eplf_step(2)
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do ix=1,grid_eplf_x_num
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icount = icount-1
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if (icount == mpi_rank) then
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point(1) = grid_eplf_origin(1)+(ix-1)*grid_eplf_step(1)
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TOUCH point
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grid_eplf(ix,iy,iz) = eplf_value
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endif
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if (icount == 0) then
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icount = mpi_size
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endif
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enddo
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enddo
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enddo
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IRP_IF MPI
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integer :: dim, ierr
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real :: buffer(grid_eplf_x_num*grid_eplf_y_num*grid_eplf_z_num)
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icount = 0
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do iz=1,grid_eplf_z_num
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do iy=1,grid_eplf_y_num
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do ix=1,grid_eplf_x_num
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buffer(icount+ix) = grid_eplf(ix,iy,iz)
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enddo
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icount = icount + grid_eplf_x_num
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enddo
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enddo
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dim = grid_eplf_x_num * grid_eplf_y_num * grid_eplf_z_num
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call MPI_REDUCE(buffer,grid_eplf,dim,mpi_real, &
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mpi_sum,0,MPI_COMM_WORLD,ierr)
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call MPI_BARRIER(MPI_COMM_WORLD,ierr)
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IRP_ENDIF
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END_PROVIDER
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subroutine write_grid_eplf
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implicit none
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integer :: i
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integer :: l
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integer :: ix, iy, iz
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if (.not.mpi_master) then
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return
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endif
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open(unit=99,file=grid_cube_filename,status='UNKNOWN',action='WRITE')
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write (99,*) 'Cube File'
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write (99,*) 'Analytical EPLF grid'
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write (99,10) nucl_num,(grid_eplf_origin(i), i=1,3)
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write (99,10) grid_eplf_x_num, grid_eplf_step(1), 0., 0.
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write (99,10) grid_eplf_y_num, 0., grid_eplf_step(2), 0.
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write (99,10) grid_eplf_z_num, 0., 0., grid_eplf_step(3)
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do i=1,nucl_num
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write (99,11) int(nucl_charge(i)), nucl_charge(i), (nucl_coord(i,l),l=1,3)
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enddo
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do ix = 1, grid_eplf_x_num
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do iy = 1, grid_eplf_y_num
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write (99,20) (grid_eplf(ix,iy,iz), iz=1, grid_eplf_z_num)
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enddo
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enddo
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10 format (2X,I3,3(2X,F10.6))
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11 format (2X,I3,4(2X,F10.6))
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20 format (6(E13.5))
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close(99)
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end
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