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https://gitlab.com/scemama/eplf
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Repaired MPI and output grids to EZFIO
This commit is contained in:
Anthony Scemama
parent
6fcf244b85
commit
895a341298
25
eplf.config
25
eplf.config
@ -37,4 +37,29 @@ grid
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step_size real (3)
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step_size real (3)
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origin real (3)
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origin real (3)
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opposite real (3)
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opposite real (3)
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num_x integer = grid_point_num(1)
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num_y integer = grid_point_num(2)
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num_z integer = grid_point_num(3)
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grid_data
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eplf real (grid_num_x,grid_num_y,grid_num_z)
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eplf_grad real (grid_num_x,grid_num_y,grid_num_z,4)
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eplf_lapl real (grid_num_x,grid_num_y,grid_num_z)
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elf real (grid_num_x,grid_num_y,grid_num_z)
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elf_grad real (grid_num_x,grid_num_y,grid_num_z,4)
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elf_lapl real (grid_num_x,grid_num_y,grid_num_z)
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density real (grid_num_x,grid_num_y,grid_num_z)
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density_grad real (grid_num_x,grid_num_y,grid_num_z,4)
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density_lapl real (grid_num_x,grid_num_y,grid_num_z)
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compute
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eplf logical
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eplf_grad logical
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eplf_lapl logical
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elf logical
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elf_grad logical
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elf_lapl logical
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density logical
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density_grad logical
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density_lapl logical
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@ -1,5 +1,5 @@
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# MPI-ifort
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# MPI-ifort
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IRPF90 = irpf90 # -DMPI #-a -d
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IRPF90 = irpf90 -DMPI #-a -d
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FC = mpif90 -xT -ip -finline
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FC = mpif90 -xT -ip -finline
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FCFLAGS= -O3
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FCFLAGS= -O3
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@ -17,6 +17,9 @@ SRC=
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OBJ=
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OBJ=
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LIB=../EZFIO/lib/libezfio.a
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LIB=../EZFIO/lib/libezfio.a
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eplf: main
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mv main eplf
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include irpf90.make
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include irpf90.make
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irpf90.make: $(wildcard *.irp.f)
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irpf90.make: $(wildcard *.irp.f)
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29
src/compute.irp.f
Normal file
29
src/compute.irp.f
Normal file
@ -0,0 +1,29 @@
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BEGIN_SHELL [ /usr/bin/python ]
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to_compute = [\
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"eplf",
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"eplf_grad",
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"eplf_lapl",
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"elf",
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"elf_grad",
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"elf_lapl",
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"density",
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"density_grad",
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"density_lapl",
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]
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template = """
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BEGIN_PROVIDER [ logical, comp_$X ]
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implicit none
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BEGIN_DOC
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! If true, $X
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END_DOC
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comp_$X = .False.
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call get_compute_$X(comp_$X)
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END_PROVIDER
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"""
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for t in to_compute:
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print template.replace("$X",t)
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END_SHELL
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@ -46,8 +46,8 @@ program debug
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print *, 'EPLF integral N :', ao_eplf_integral_numeric(i,j,eplf_gamma,point)
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print *, 'EPLF integral N :', ao_eplf_integral_numeric(i,j,eplf_gamma,point)
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print *, ''
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print *, ''
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print *, 'EPLF grid Npoints :', grid_eplf_x_num, grid_eplf_y_num, grid_eplf_z_num
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print *, 'EPLF grid Npoints :', grid_x_num, grid_y_num, grid_z_num
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print *, 'EPLF grid step :', grid_eplf_step(:)
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print *, 'EPLF grid step :', grid_step(:)
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print *, 'EPLF grid origin :', grid_eplf_origin(:)
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print *, 'EPLF grid origin :', grid_origin(:)
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end
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end
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@ -1,6 +0,0 @@
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program eplf
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provide mpi_rank
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call write_grid_eplf()
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call finish()
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end
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@ -111,7 +111,7 @@ END_PROVIDER
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ real, eplf_value ]
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BEGIN_PROVIDER [ real, eplf_value_p ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Value of the EPLF at the current point.
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! Value of the EPLF at the current point.
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@ -128,9 +128,9 @@ BEGIN_PROVIDER [ real, eplf_value ]
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ab = -(dlog(ab)/eplf_gamma)
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ab = -(dlog(ab)/eplf_gamma)
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aa = dsqrt(aa)
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aa = dsqrt(aa)
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ab = dsqrt(ab)
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ab = dsqrt(ab)
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eplf_value = (aa-ab)/(aa+ab+eps)
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eplf_value_p = (aa-ab)/(aa+ab+eps)
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else
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else
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eplf_value = 0.d0
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eplf_value_p = 0.d0
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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@ -1,163 +0,0 @@
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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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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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call get_grid_point_num(Npoints)
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call get_grid_origin(origin)
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call get_grid_opposite(opposite)
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call get_grid_step_size(step_size)
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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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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 *, int(100*dble(iz)/dble(grid_eplf_z_num)), '%'
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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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do iz=1,grid_eplf_z_num
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real :: buffer(grid_eplf_x_num*grid_eplf_y_num)
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icount = 0
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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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dim = grid_eplf_x_num * grid_eplf_y_num
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call MPI_REDUCE(buffer,grid_eplf(1,1,iz),dim,mpi_real, &
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mpi_sum,0,MPI_COMM_WORLD,ierr)
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enddo
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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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@ -21,6 +21,15 @@ data = [ \
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("grid_step_size" , "real" , "(3)" ),
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("grid_step_size" , "real" , "(3)" ),
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("grid_origin" , "real" , "(3)" ),
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("grid_origin" , "real" , "(3)" ),
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("grid_opposite" , "real" , "(3)" ),
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("grid_opposite" , "real" , "(3)" ),
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("compute_eplf" , "logical" , "" ),
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("compute_eplf_grad" , "logical" , "" ),
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("compute_eplf_lapl" , "logical" , "" ),
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("compute_elf" , "logical" , "" ),
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("compute_elf_grad" , "logical" , "" ),
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("compute_elf_lapl" , "logical" , "" ),
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("compute_density" , "logical" , "" ),
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("compute_density_grad" , "logical" , "" ),
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("compute_density_lapl" , "logical" , "" ),
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]
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]
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data_no_set = [\
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data_no_set = [\
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@ -5,14 +5,12 @@ subroutine abrt (here,message)
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IRP_ENDIF
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IRP_ENDIF
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character*(*) :: here
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character*(*) :: here
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character*(*) :: message
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character*(*) :: message
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if (mpi_master) then
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print *, ''
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print *, ''
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print *, '-------------------------'
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print *, '-------------------------'
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print *, 'Error in '//trim(here)//':'
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print *, 'Error in '//trim(here)//':'
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print *, '-------------------------'
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print *, '-------------------------'
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print *, trim(message)//'.'
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print *, trim(message)//'.'
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print *, '-------------------------'
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print *, '-------------------------'
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endif
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IRP_IF MPI
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IRP_IF MPI
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integer :: ierr
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integer :: ierr
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41
src/gradients.irp.f
Normal file
41
src/gradients.irp.f
Normal file
@ -0,0 +1,41 @@
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BEGIN_SHELL [ /usr/bin/python ]
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values = [\
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"eplf",
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"elf",
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]
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template = """
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BEGIN_PROVIDER [ real, $X_grad_p, (3) ]
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&BEGIN_PROVIDER [ real, $X_lapl_p ]
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implicit none
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BEGIN_DOC
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! Gradient and Laplacian of the EPLF at the current point.
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END_DOC
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real, parameter :: Delta=0.001
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integer :: l
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$X_lapl_p = -6.*$X_value_p
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do l=1,3
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point(l) = point(l)+Delta
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TOUCH point
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$X_grad_p(l) = $X_value_p
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$X_lapl_p = $X_lapl_p + $X_value_p
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point(l) = point(l)-Delta-Delta
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TOUCH point
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$X_grad_p(l) = 0.5*($X_grad_p(l) - $X_value_p)/Delta
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$X_lapl_p = $X_lapl_p + $X_value_p
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point(l) = point(l) + Delta
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enddo
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$X_lapl_p = $X_lapl_p/Delta**2
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TOUCH point
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END_PROVIDER
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"""
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for value in values:
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print template.replace("$X",value)
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|
||||||
|
END_SHELL
|
||||||
284
src/grid.irp.f
Normal file
284
src/grid.irp.f
Normal file
@ -0,0 +1,284 @@
|
|||||||
|
BEGIN_PROVIDER [ integer, grid_x_num ]
|
||||||
|
&BEGIN_PROVIDER [ integer, grid_y_num ]
|
||||||
|
&BEGIN_PROVIDER [ integer, grid_z_num ]
|
||||||
|
&BEGIN_PROVIDER [ real , grid_step , (3) ]
|
||||||
|
&BEGIN_PROVIDER [ real , grid_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)
|
||||||
|
|
||||||
|
Npoints (:) = 80
|
||||||
|
origin (:) = UNDEFINED
|
||||||
|
opposite (:) = UNDEFINED
|
||||||
|
step_size(:) = UNDEFINED
|
||||||
|
|
||||||
|
call get_grid_point_num(Npoints)
|
||||||
|
call get_grid_origin(origin)
|
||||||
|
call get_grid_opposite(opposite)
|
||||||
|
call get_grid_step_size(step_size)
|
||||||
|
|
||||||
|
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_origin(l) = origin(l)
|
||||||
|
grid_step(l) = step_size(l)
|
||||||
|
enddo
|
||||||
|
grid_x_num = Npoints(1)
|
||||||
|
grid_y_num = Npoints(2)
|
||||||
|
grid_z_num = Npoints(3)
|
||||||
|
|
||||||
|
call get_grid_point_num(Npoints)
|
||||||
|
call get_grid_origin(origin)
|
||||||
|
call get_grid_opposite(opposite)
|
||||||
|
call get_grid_step_size(step_size)
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
BEGIN_SHELL [ /usr/bin/python ]
|
||||||
|
|
||||||
|
grids = [ \
|
||||||
|
"eplf",
|
||||||
|
"elf",
|
||||||
|
"density",
|
||||||
|
]
|
||||||
|
|
||||||
|
template = """
|
||||||
|
BEGIN_PROVIDER [ real, grid_$X, (grid_x_num,grid_y_num,grid_z_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! $X on a grid
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
IRP_IF MPI
|
||||||
|
include 'mpif.h'
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
integer :: ix, iy, iz
|
||||||
|
integer :: ibegin, iend
|
||||||
|
|
||||||
|
do iz=1,grid_z_num
|
||||||
|
do iy=1,grid_y_num
|
||||||
|
do ix=1,grid_x_num
|
||||||
|
grid_$X(ix,iy,iz) = 0.
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
integer :: icount
|
||||||
|
icount = mpi_size
|
||||||
|
do iz=1,grid_z_num
|
||||||
|
if (mpi_master) then
|
||||||
|
print *, int(100*dble(iz)/dble(grid_z_num)), '%'
|
||||||
|
endif
|
||||||
|
point(3) = grid_origin(3)+(iz-1)*grid_step(3)
|
||||||
|
do iy=1,grid_y_num
|
||||||
|
point(2) = grid_origin(2)+(iy-1)*grid_step(2)
|
||||||
|
do ix=1,grid_x_num
|
||||||
|
icount = icount-1
|
||||||
|
if (icount == mpi_rank) then
|
||||||
|
point(1) = grid_origin(1)+(ix-1)*grid_step(1)
|
||||||
|
TOUCH point
|
||||||
|
grid_$X(ix,iy,iz) = $X_value_p
|
||||||
|
endif
|
||||||
|
if (icount == 0) then
|
||||||
|
icount = mpi_size
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
IRP_IF MPI
|
||||||
|
integer :: dim, ierr
|
||||||
|
do iz=1,grid_z_num
|
||||||
|
real :: buffer(grid_x_num*grid_y_num)
|
||||||
|
icount = 0
|
||||||
|
do iy=1,grid_y_num
|
||||||
|
do ix=1,grid_x_num
|
||||||
|
buffer(icount+ix) = grid_$X(ix,iy,iz)
|
||||||
|
enddo
|
||||||
|
icount = icount + grid_x_num
|
||||||
|
enddo
|
||||||
|
dim = grid_x_num * grid_y_num
|
||||||
|
call MPI_REDUCE(buffer,grid_$X(1,1,iz),dim,mpi_real, &
|
||||||
|
mpi_sum,0,MPI_COMM_WORLD,ierr)
|
||||||
|
enddo
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ real, grid_$X_grad, (grid_x_num,grid_y_num,grid_z_num,4) ]
|
||||||
|
&BEGIN_PROVIDER [ real, grid_$X_lapl, (grid_x_num,grid_y_num,grid_z_num) ]
|
||||||
|
BEGIN_DOC
|
||||||
|
! Laplacian of $X on a grid
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Gradient and lapacian of $X on a grid. 4th dimension of the grad is its norm.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
IRP_IF MPI
|
||||||
|
include 'mpif.h'
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
integer :: ix, iy, iz, it
|
||||||
|
integer :: ibegin, iend
|
||||||
|
|
||||||
|
do iz=1,grid_z_num
|
||||||
|
do iy=1,grid_y_num
|
||||||
|
do ix=1,grid_x_num
|
||||||
|
do it=1,4
|
||||||
|
grid_$X_grad(ix,iy,iz,it) = 0.
|
||||||
|
enddo
|
||||||
|
grid_$X_lapl(ix,iy,iz) = 0.
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
integer :: icount
|
||||||
|
icount = mpi_size
|
||||||
|
do iz=1,grid_z_num
|
||||||
|
if (mpi_master) then
|
||||||
|
print *, int(100*dble(iz)/dble(grid_z_num)), '%'
|
||||||
|
endif
|
||||||
|
point(3) = grid_origin(3)+(iz-1)*grid_step(3)
|
||||||
|
do iy=1,grid_y_num
|
||||||
|
point(2) = grid_origin(2)+(iy-1)*grid_step(2)
|
||||||
|
do ix=1,grid_x_num
|
||||||
|
icount = icount-1
|
||||||
|
if (icount == mpi_rank) then
|
||||||
|
point(1) = grid_origin(1)+(ix-1)*grid_step(1)
|
||||||
|
TOUCH point
|
||||||
|
do it=1,3
|
||||||
|
grid_$X_grad(ix,iy,iz,it) = $X_grad_p(it)
|
||||||
|
enddo
|
||||||
|
grid_$X_grad(ix,iy,iz,4) = $X_grad_p(1)**2 + $X_grad_p(2)**2 + $X_grad_p(3)**2
|
||||||
|
grid_$X_lapl(ix,iy,iz) = $X_lapl_p
|
||||||
|
grid_$X_grad(ix,iy,iz,4) = sqrt(grid_$X_grad(ix,iy,iz,4))
|
||||||
|
endif
|
||||||
|
if (icount == 0) then
|
||||||
|
icount = mpi_size
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
IRP_IF MPI
|
||||||
|
integer :: dim, ierr
|
||||||
|
do it=1,4
|
||||||
|
do iz=1,grid_z_num
|
||||||
|
real :: buffer(grid_x_num*grid_y_num)
|
||||||
|
icount = 0
|
||||||
|
do iy=1,grid_y_num
|
||||||
|
do ix=1,grid_x_num
|
||||||
|
buffer(icount+ix) = grid_$X_grad(ix,iy,iz,it)
|
||||||
|
enddo
|
||||||
|
icount = icount + grid_x_num
|
||||||
|
enddo
|
||||||
|
dim = grid_x_num * grid_y_num
|
||||||
|
call MPI_REDUCE(buffer,grid_$X_grad(1,1,iz,it),dim,mpi_real, &
|
||||||
|
mpi_sum,0,MPI_COMM_WORLD,ierr)
|
||||||
|
icount = 0
|
||||||
|
do iy=1,grid_y_num
|
||||||
|
do ix=1,grid_x_num
|
||||||
|
buffer(icount+ix) = grid_$X_lapl(ix,iy,iz)
|
||||||
|
enddo
|
||||||
|
icount = icount + grid_x_num
|
||||||
|
enddo
|
||||||
|
dim = grid_x_num * grid_y_num
|
||||||
|
call MPI_REDUCE(buffer,grid_$X_lapl(1,1,iz),dim,mpi_real, &
|
||||||
|
mpi_sum,0,MPI_COMM_WORLD,ierr)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine set_grid_data_$X(buffer)
|
||||||
|
real :: buffer(grid_x_num,grid_y_num,grid_z_num)
|
||||||
|
if (mpi_master) then
|
||||||
|
call ezfio_set_grid_data_$X(buffer)
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine set_grid_data_$X_grad(buffer)
|
||||||
|
real :: buffer(grid_x_num,grid_y_num,grid_z_num,4)
|
||||||
|
if (mpi_master) then
|
||||||
|
call ezfio_set_grid_data_$X_grad(buffer)
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine set_grid_data_$X_lapl(buffer)
|
||||||
|
real :: buffer(grid_x_num,grid_y_num,grid_z_num)
|
||||||
|
if (mpi_master) then
|
||||||
|
call ezfio_set_grid_data_$X_lapl(buffer)
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
"""
|
||||||
|
|
||||||
|
for grid in grids:
|
||||||
|
print template.replace("$X",grid)
|
||||||
|
|
||||||
|
END_SHELL
|
||||||
39
src/main.irp.f
Normal file
39
src/main.irp.f
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
program eplf
|
||||||
|
implicit none
|
||||||
|
provide mpi_rank
|
||||||
|
|
||||||
|
if (comp_eplf) then
|
||||||
|
call set_grid_data_eplf(grid_eplf)
|
||||||
|
FREE grid_eplf
|
||||||
|
endif
|
||||||
|
if (comp_eplf_grad.or.comp_eplf_lapl) then
|
||||||
|
call set_grid_data_eplf_grad(grid_eplf_grad)
|
||||||
|
call set_grid_data_eplf_lapl(grid_eplf_lapl)
|
||||||
|
FREE grid_eplf_grad
|
||||||
|
FREE grid_eplf_lapl
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (comp_elf) then
|
||||||
|
call set_grid_data_elf(grid_elf)
|
||||||
|
FREE grid_elf
|
||||||
|
endif
|
||||||
|
if (comp_elf_grad.or.comp_elf_lapl) then
|
||||||
|
call set_grid_data_elf_grad(grid_elf_grad)
|
||||||
|
call set_grid_data_elf_lapl(grid_elf_lapl)
|
||||||
|
FREE grid_elf_grad
|
||||||
|
FREE grid_elf_lapl
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (comp_density) then
|
||||||
|
call set_grid_data_density(grid_density)
|
||||||
|
FREE grid_density
|
||||||
|
endif
|
||||||
|
if (comp_density_grad.or.comp_density_lapl) then
|
||||||
|
call set_grid_data_density_grad(grid_density_grad)
|
||||||
|
call set_grid_data_density_lapl(grid_density_lapl)
|
||||||
|
FREE grid_density_grad
|
||||||
|
FREE grid_density_lapl
|
||||||
|
endif
|
||||||
|
call finish()
|
||||||
|
end
|
||||||
|
|
||||||
@ -1,60 +1,26 @@
|
|||||||
subroutine start_mpi
|
|
||||||
implicit none
|
|
||||||
integer :: ierr
|
|
||||||
integer, save :: started = 0
|
|
||||||
|
|
||||||
IRP_IF MPI
|
|
||||||
include 'mpif.h'
|
|
||||||
if (started == 0) then
|
|
||||||
call MPI_INIT(ierr)
|
|
||||||
if (ierr /= MPI_SUCCESS) then
|
|
||||||
call abrt(irp_here,"Unable to initialize MPI")
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
started = 1
|
|
||||||
IRP_ENDIF
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ logical, mpi_master ]
|
BEGIN_PROVIDER [ logical, mpi_master ]
|
||||||
&BEGIN_PROVIDER [ integer, mpi_rank ]
|
&BEGIN_PROVIDER [ integer, mpi_rank ]
|
||||||
|
&BEGIN_PROVIDER [ integer, mpi_size ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! mpi_rank : Number of the processor
|
! mpi_rank : Number of the processor
|
||||||
|
|
||||||
|
! mpi_size : Number of processors
|
||||||
|
|
||||||
! mpi_master : True if the current processor is the master
|
! mpi_master : True if the current processor is the master
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
IRP_IF MPI
|
IRP_IF MPI
|
||||||
include 'mpif.h'
|
include 'mpif.h'
|
||||||
integer :: ierr
|
integer :: ierr
|
||||||
call start_mpi
|
call MPI_INIT(ierr)
|
||||||
|
if (ierr /= MPI_SUCCESS) then
|
||||||
|
call abrt(irp_here,"Unable to initialize MPI")
|
||||||
|
endif
|
||||||
call MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
|
call MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
|
||||||
if (ierr /= MPI_SUCCESS) then
|
if (ierr /= MPI_SUCCESS) then
|
||||||
call abrt(irp_here,"Unable to get MPI")
|
call abrt(irp_here,"Unable to get MPI rank")
|
||||||
endif
|
endif
|
||||||
|
|
||||||
IRP_ELSE
|
|
||||||
|
|
||||||
mpi_rank = 0
|
|
||||||
|
|
||||||
IRP_ENDIF
|
|
||||||
|
|
||||||
mpi_master = (mpi_rank == 0)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, mpi_size ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Number of processors
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
IRP_IF MPI
|
|
||||||
include 'mpif.h'
|
|
||||||
|
|
||||||
integer :: ierr
|
|
||||||
call start_mpi
|
|
||||||
call MPI_COMM_SIZE(MPI_COMM_WORLD, mpi_size, ierr)
|
call MPI_COMM_SIZE(MPI_COMM_WORLD, mpi_size, ierr)
|
||||||
if (ierr /= MPI_SUCCESS) then
|
if (ierr /= MPI_SUCCESS) then
|
||||||
call abrt(irp_here,"Unable to get MPI size")
|
call abrt(irp_here,"Unable to get MPI size")
|
||||||
@ -62,10 +28,13 @@ BEGIN_PROVIDER [ integer, mpi_size ]
|
|||||||
|
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
|
|
||||||
|
mpi_rank = 0
|
||||||
mpi_size = 1
|
mpi_size = 1
|
||||||
|
|
||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
|
|
||||||
|
mpi_master = (mpi_rank == 0)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -13,6 +13,6 @@ subroutine run
|
|||||||
do i=- 60,40
|
do i=- 60,40
|
||||||
point(3) = real(i)/10.
|
point(3) = real(i)/10.
|
||||||
TOUCH point
|
TOUCH point
|
||||||
print *, point(3), eplf_value, eplf_gamma
|
print *, point(3), eplf_value_p, eplf_gamma
|
||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user