mirror of https://gitlab.com/scemama/eplf
165 lines
6.3 KiB
Fortran
165 lines
6.3 KiB
Fortran
BEGIN_SHELL [ /usr/bin/python ]
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data = [ \
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("nuclei_nucl_num" , "integer" , "" ),
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("nuclei_nucl_charge" , "real" , "(nucl_num)" ),
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("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ),
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("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ),
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("mo_basis_mo_occ" , "real" , "(mo_tot_num)" ),
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("electrons_elec_alpha_num" , "integer" , "" ),
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("electrons_elec_beta_num" , "integer" , "" ),
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("ao_basis_ao_num" , "integer" , "" ),
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("ao_basis_ao_prim_num" , "integer" , "(ao_num)" ),
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("ao_basis_ao_nucl" , "integer" , "(ao_num)" ),
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("ao_basis_ao_power" , "integer" , "(ao_num,3)" ),
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("ao_basis_ao_expo" , "real" , "(ao_num,ao_prim_num_max)" ),
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("ao_basis_ao_coef" , "real" , "(ao_num,ao_prim_num_max)" ),
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("determinants_det_num" , "integer" , "" ),
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("determinants_det_coef" , "real" , "(det_num)" ),
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("determinants_det_occ" , "integer" , "(elec_alpha_num-mo_closed_num,det_num,2)" ),
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("grid_point_num" , "integer" , "(3)" ),
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("grid_step_size" , "real" , "(3)" ),
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("grid_origin" , "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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("compute_elf_partition" , "logical" , "" ),
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("compute_density_partition" , "logical" , "" ),
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("compute_eplf_partition" , "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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("grid_data_elf_partition" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("grid_data_eplf_partition" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("grid_data_density_partition" , "real" , "(grid_x_num,grid_y_num,grid_z_num)" ),
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("density_matrix_one" , "real" , "(mo_active_num,mo_active_num,2)" ),
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("density_matrix_two_num" , "integer" , "" ),
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("density_matrix_two_indice" , "integer" , "(4,two_e_density_num_max)" ),
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("density_matrix_two_value" , "real" , "(2,two_e_density_num_max)" ),
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]
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data_no_set = [\
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("mo_basis_mo_tot_num" , "integer" , "" ),
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("mo_basis_mo_active_num" , "integer" , "" ),
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("mo_basis_mo_closed_num" , "integer" , "" ),
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]
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def do_subst(t0,d):
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t = t0
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t = t.replace("$X",d[0])
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t = t.replace("$T",d[1])
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t = t.replace("$D",d[2])
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if d[1].startswith("character"):
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size = d[1].split("*")[1][1:-1]
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u = "character"
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elif d[1].startswith("double precision"):
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u = d[1].replace(" ","_")
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size = "1"
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elif "*" in d[1]:
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size = "1"
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u = d[1].replace("*","")
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else:
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size = "1"
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u = d[1]
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t = t.replace("$U",u)
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if d[2] == "":
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t = t.replace("$S",size)
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else:
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if size == "1":
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t = t.replace("$S","size(res)")
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else:
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t = t.replace("$S","%s*size(res)"%(size))
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print t
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t0 = """
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subroutine get_$X(res)
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implicit none
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IRP_IF MPI
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include 'mpif.h'
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IRP_ENDIF
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$T :: res$D
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integer :: ierr
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logical :: exists
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!$OMP CRITICAL (ezfio_critical)
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_$X(exists)
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if (exists) then
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call ezfio_get_$X(res)
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else
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call ezfio_set_$X(res)
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endif
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endif
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IRP_IF MPI
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call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
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if (ierr /= MPI_SUCCESS) then
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call abrt(irp_here,'Unable to broadcast $X')
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endif
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IRP_ENDIF
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!$OMP END CRITICAL (ezfio_critical)
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end
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subroutine set_$X(res)
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implicit none
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$T :: res$D
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integer :: ierr
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logical :: exists
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PROVIDE ezfio_filename
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!$OMP CRITICAL (ezfio_critical)
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if (mpi_master) then
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call ezfio_set_$X(res)
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endif
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!$OMP END CRITICAL (ezfio_critical)
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end
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"""
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t1 = """
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subroutine get_$X(res)
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implicit none
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IRP_IF MPI
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include 'mpif.h'
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IRP_ENDIF
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$T :: res$D
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integer :: ierr
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!$OMP CRITICAL (ezfio_critical)
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_get_$X(res)
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endif
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IRP_IF MPI
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call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
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if (ierr /= MPI_SUCCESS) then
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call abrt(irp_here,'Unable to broadcast $X')
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endif
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IRP_ENDIF
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!$OMP END CRITICAL (ezfio_critical)
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end
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"""
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for d in data:
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do_subst(t0,d)
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for d in data_no_set:
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do_subst(t1,d)
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END_SHELL
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