Modules

ModuleSource FileDescription
mctc_envenv.f90

Public API reexport of environment library

mctc_env_accuracyaccuracy.f90

Numerical storage size parameters for real and integer values

mctc_env_errorerror.f90

Central registry for error codes

mctc_env_systemsystem.f90

Module collecting commands to conveniently interface with system commands

mctc_env_testingtesting.f90

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

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mctc_ioio.f90

Input and output module of the tool chain library.

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mctc_io_codata2018codata2018.f90

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

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mctc_io_constantsconstants.f90

Numerical constants

mctc_io_convertconvert.f90

Conversion factors

mctc_io_filetypefiletype.f90

File type support

mctc_io_mathmath.f90

Simple algebraic functions

mctc_io_readread.f90
mctc_io_read_aimsaims.f90
mctc_io_read_cjsoncjson.F90
mctc_io_read_ctfilectfile.f90
mctc_io_read_gaussiangaussian.f90
mctc_io_read_genformatgenformat.f90
mctc_io_read_pdbpdb.f90
mctc_io_read_qchemqchem.f90
mctc_io_read_qcschemaqcschema.F90
mctc_io_read_turbomoleturbomole.f90
mctc_io_read_vaspvasp.f90
mctc_io_read_xyzxyz.f90
mctc_io_resizeresize.f90

Reallocation implementation for resizing arrays

mctc_io_structurestructure.f90

Basic structure representation of the system of interest

mctc_io_structure_infoinfo.f90
mctc_io_symbolssymbols.f90

Handle conversion between element symbols and atomic numbers

mctc_io_utilsutils.f90
mctc_io_writewrite.f90
mctc_io_write_aimsaims.f90
mctc_io_write_cjsoncjson.f90
mctc_io_write_ctfilectfile.f90
mctc_io_write_gaussiangaussian.f90
mctc_io_write_genformatgenformat.f90
mctc_io_write_pdbpdb.f90
mctc_io_write_qchemqchem.f90
mctc_io_write_qcschemaqcschema.f90
mctc_io_write_turbomoleturbomole.f90
mctc_io_write_vaspvasp.f90
mctc_io_write_xyzxyz.f90
mctc_versionversion.F90