BuildParticle.f90 File Reference

Data Types
type	buildparticle::scfslg_group_line_data
interface	buildparticle::build_system

Modules
module	buildparticle

Functions/Subroutines
subroutine	buildparticle::init_from_old_data_noalloc (system, filename, input_format, laboratory, system_name, stat)
	Allocates and returns a new particle tree "system" from the existing data in various formats. More...
subroutine	buildparticle::init_from_old_data (system, filename, input_format, laboratory, system_name, stat)
	allocates the polymorphic tree system and positions it in the origin of the laboratory frame. Next fills the the polymorphic tree system by data read from historical formats. If format is not supported deallocates system by this defining null system. 12.09.2021 ALT More...
procedure(build_system) function, pointer	buildparticle::select_system_initer (input_format)
subroutine	buildparticle::init_not_implemented (filename, system, stat)
subroutine	buildparticle::init_from_poscar_or_adamas (filename, system, stat)
subroutine	buildparticle::init_from_wxdragoninternal (filename, system, stat)
subroutine	buildparticle::init_from_simplexyzwrittenbywxdragon (filename, system, stat)
subroutine	buildparticle::init_from_ecf (filename, system, stat)
subroutine	buildparticle::init_from_molcryst (filename, system, stat)
subroutine	buildparticle::init_from_gaussianviewfragment (filename, system, stat)
subroutine	buildparticle::init_from_catal (filename, system, stat)
subroutine	buildparticle::init_from_geomo (filename, system, stat)
subroutine	buildparticle::init_from_bfscf (filename, system, stat)
subroutine	buildparticle::init_from_magiixtic (filename, system, stat)
subroutine	buildparticle::init_from_bfecf (filename, system, stat)
subroutine	buildparticle::init_from_mult (filename, system, stat)
subroutine	buildparticle::init_from_scfslg_file (filename, system, stat)
subroutine	buildparticle::read_cif (filename, atomicNumbers, atomicCoordinates, unit_cell)
subroutine	buildparticle::read_poscar (filename, atomicNumbers, atomicCoordinates, unit_cell)
integer function	buildparticle::getatomicnumberfromuppercasesymbol (Element_Identifier)
integer function	buildparticle::getatomicnumberfromsymbol (Element_Identifier)
subroutine	buildparticle::createatom (newAtom, NewAtomId, Atomic_Number, frame, shift)
	Function that creates an atom with given attributes and adds its location to the given frame's spaceTree. More...
subroutine	buildparticle::createandaddatomtosystem (system, ParentID, NewAtomId, Atomic_Number, frame, shift, new_atom)
	Creates an atom with given atomic number, weight, and position and adds it to tree of the molecule: More...
subroutine	buildparticle::displaceatom (atom, givenDisplacement)
subroutine	buildparticle::add_origin_unit_cell (system)
	Creates origin unit cell and adds it to the list of attribute. It is required when one has to save input unit cell before optimization. More...
subroutine	buildparticle::parse_sp_weights_bfscf (line, atoms_array, coefs, atom_ind, ios, sym_op)
	Parses the s- and p-weights and the corresponding atom from a *.bfscf-like line. More...
real function, dimension(3)	get_coords_from_str (atom_str, s_stat, found_atom_ind, found_sym_op)

Variables
character(len=8), parameter, private	buildparticle::default_system_name = 'molecule'

Function/Subroutine Documentation

get_coords_from_str()

real function, dimension(3) parse_sp_weights_bfscf::get_coords_from_str	(	character(len=*), intent(in)	atom_str,
		integer, intent(out)	s_stat,
		integer, intent(out), optional	found_atom_ind,
		type(point), intent(out), optional	found_sym_op
	)