Modules

ModuleSource FileDescription
mctc_env env.f90

Public API reexport of environment library

mctc_env_accuracy accuracy.f90

Numerical storage size parameters for real and integer values

mctc_env_error error.f90

Central registry for error codes

mctc_env_system system.f90

Module collecting commands to conveniently interface with system commands

mctc_env_testing testing.f90

Provides a light-weight testing framework for usage in projects depending on the tool chain library.

Read more…
mctc_io io.f90

Input and output module of the tool chain library.

Read more…
mctc_io_codata2018 codata2018.f90

Automatically generated from 2018 CODATA NIST file: https://physics.nist.gov/cuu/Constants/Table/allascii.txt

Read more…
mctc_io_constants constants.f90

Numerical constants

mctc_io_convert convert.f90

Conversion factors

mctc_io_filetype filetype.f90

File type support

mctc_io_math math.f90

Simple algebraic functions

mctc_io_read read.f90
mctc_io_read_aims aims.f90
mctc_io_read_cjson cjson.F90
mctc_io_read_ctfile ctfile.f90
mctc_io_read_gaussian gaussian.f90
mctc_io_read_genformat genformat.f90
mctc_io_read_pdb pdb.f90
mctc_io_read_qchem qchem.f90
mctc_io_read_qcschema qcschema.F90
mctc_io_read_turbomole turbomole.f90
mctc_io_read_vasp vasp.f90
mctc_io_read_xyz xyz.f90
mctc_io_resize resize.f90

Reallocation implementation for resizing arrays

mctc_io_structure structure.f90

Basic structure representation of the system of interest

mctc_io_structure_info info.f90
mctc_io_symbols symbols.f90

Handle conversion between element symbols and atomic numbers

mctc_io_utils utils.f90
mctc_io_write write.f90
mctc_io_write_aims aims.f90
mctc_io_write_cjson cjson.f90
mctc_io_write_ctfile ctfile.f90
mctc_io_write_gaussian gaussian.f90
mctc_io_write_genformat genformat.f90
mctc_io_write_pdb pdb.f90
mctc_io_write_qchem qchem.f90
mctc_io_write_qcschema qcschema.f90
mctc_io_write_turbomole turbomole.f90
mctc_io_write_vasp vasp.f90
mctc_io_write_xyz xyz.f90
mctc_version version.F90