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https://gitlab.com/scemama/eplf
synced 2024-09-07 04:04:44 +02:00
Added Fortran to_cube
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@ -111,8 +111,10 @@ def write_ezfioFile(res,filename):
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ezfio.mo_basis_mo_tot_num = mo_tot_num
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MoTag = res.mo_types[-1]
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if res.occ_num.keys != []:
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try:
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ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
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except:
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pass
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mo = res.mo_sets[MoTag]
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if len(mo) < mo_tot_num:
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@ -177,7 +179,7 @@ def write_ezfioFile(res,filename):
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ezfio.compute_eplf = True
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for i in "density density_lapl elf_grad eplf_lapl density_grad elf_grad elf_lapl eplf_grad".split():
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for i in "density density_lapl elf elf_grad eplf_lapl density_grad elf_grad elf_lapl eplf_grad".split():
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exec "ezfio.compute_%s = False" % i
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write_ezfioFile(file,firstArg+".ezfio")
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@ -3,8 +3,9 @@ include ../make.config
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SRC=
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OBJ=
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eplf: main
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eplf: main to_cube
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mv main ../bin/eplf
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mv to_cube ../bin/
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include irpf90.make
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@ -30,6 +30,15 @@ data = [ \
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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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("grid_data_eplf" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("grid_data_eplf_grad" , "real" , "(grid_x_num,grid_y_num,grid_z_num,4)" ),
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("grid_data_eplf_lapl" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("grid_data_elf" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("grid_data_elf_grad" , "real" , "(grid_x_num,grid_y_num,grid_z_num,4)" ),
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("grid_data_elf_lapl" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("grid_data_density" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("grid_data_density_grad" , "real" , "(grid_x_num,grid_y_num,grid_z_num,4)" ),
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("grid_data_density_lapl" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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]
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data_no_set = [\
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@ -95,12 +104,12 @@ subroutine get_$X(res)
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end
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subroutine set_$X(res)
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$T :: res$D
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implicit none
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$T :: res$D
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integer :: ierr
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logical :: exists
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!$OMP CRITICAL (ezfio_critical)
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PROVIDE ezfio_filename
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!$OMP CRITICAL (ezfio_critical)
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if (mpi_master) then
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call ezfio_set_$X(res)
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endif
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@ -220,27 +220,6 @@ END_PROVIDER
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END_PROVIDER
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subroutine set_grid_data_$X(buffer)
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real :: buffer(grid_x_num,grid_y_num,grid_z_num)
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if (mpi_master) then
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call ezfio_set_grid_data_$X(buffer)
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endif
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end
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subroutine set_grid_data_$X_grad(buffer)
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real :: buffer(grid_x_num,grid_y_num,grid_z_num,4)
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if (mpi_master) then
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call ezfio_set_grid_data_$X_grad(buffer)
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endif
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end
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subroutine set_grid_data_$X_lapl(buffer)
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real :: buffer(grid_x_num,grid_y_num,grid_z_num)
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if (mpi_master) then
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call ezfio_set_grid_data_$X_lapl(buffer)
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endif
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end
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SUBST [ X ]
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eplf;;
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elf;;
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@ -5,38 +5,58 @@ program to_cube
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integer :: l
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integer :: ix, iy, iz
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integer :: iargc
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character*(32) :: filename
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character*(32) :: grid_type
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character*(128) :: filename
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character*(128) :: grid_type
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real, allocatable :: grid4D(:,:,:,:)
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real, allocatable :: grid3D(:,:,:)
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if (iragc() /= 2) then
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print *, 'usage: to_cube ',trim(filename), trim(grid_type)
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stop 1
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endif
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call getarg(1,filename)
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call getarg(2,grid_type)
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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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if (iargc() /= 2) then
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print *, 'usage: to_cube filename grid_type'
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stop 1
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endif
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call getarg(2,grid_type)
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filename = trim(ezfio_filename)//'_'//trim(grid_type)//'.cube'
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open(unit=90,file=filename,status='UNKNOWN')
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write (90,*) 'Cube File'
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write (90,*) trim(ezfio_filename), ' ', trim(grid_type)
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write (90,10) nucl_num,(grid_origin(i), i=1,3)
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write (90,10) grid_x_num, grid_step(1), 0., 0.
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write (90,10) grid_y_num, 0., grid_step(2), 0.
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write (90,10) grid_z_num, 0., 0., grid_step(3)
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do i=1,nucl_num
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write (99,11) integer(nucl_charge(i)), nucl_charge(i),
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write (90,11) int(nucl_charge(i)), nucl_charge(i), &
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(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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BEGIN_TEMPLATE
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if (trim(grid_type) == '$X') then
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allocate (grid$DimD(grid_x_num,grid_y_num,grid_z_num $D))
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call get_grid_data_$X(grid$DimD)
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do ix = 1, grid_x_num
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do iy = 1, grid_y_num
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write (90,20) (grid$DimD(ix,iy,iz $D), iz=1, grid_z_num)
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enddo
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enddo
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enddo
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deallocate(grid$DimD)
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endif
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SUBST [ X, Dim, D ]
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eplf; 3; ;;
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density;3; ;;
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density_lapl;3; ;;
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elf;3; ;;
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eplf_lapl;3; ;;
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elf_lapl;3; ;;
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elf_grad;4;,4;;
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density_grad;4;,4;;
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elf_grad;4;,4;;
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eplf_grad;4;,4;;
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END_TEMPLATE
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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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close(90)
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end
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