Procedures

ProcedureLocationProcedure TypeDescription
check mctc_env_testing Interface
collect_identical mctc_io_symbols Subroutine

Establish a mapping between unique atom types and species
crossprod mctc_io_math Function

Implements the cross/vector product between two 3D vectors
dirname main Function

Extract dirname from path
eigval_3x3 mctc_io_math Subroutine

Calculates eigenvalues based on the trigonometric solution of A = pB + qI
eigvec_3x3 mctc_io_math Subroutine

Calculates eigenvector using an analytical method based on vector cross
exists main Function

test if pathname already exists
fatal_error mctc_env_error Subroutine

A fatal error is encountered
filename mctc_io_utils Function
get_argument mctc_env_system Subroutine

Obtain the command line argument at a given index
get_arguments main Subroutine
get_atomic_rad mctc_data_atomicrad Interface

Get atomic radius for a species
get_cn_count_id mctc_ncoord Function

Translate string into coordination number type
get_cn_count_string mctc_ncoord Function

Translate string into coordination number type
get_covalent_rad mctc_data_covrad Interface

Covalent radii for coordination number
get_filetype mctc_io_filetype Function
get_identity mctc_io_symbols Interface

Get chemical identity
get_lattice_points mctc_cutoff Interface
get_mctc_feature mctc_version Function
get_mctc_version mctc_version Subroutine

Getter function to retrieve mctc-lib version
get_pauling_en mctc_data_paulingen Interface

Get electronegativity for a species
get_structure_reader mctc_io_read Subroutine

Retrieve reader for corresponding file type
get_variable mctc_env_system Subroutine

Obtain the value of an environment variable
get_vdw_rad mctc_data_vdwrad Interface
getline mctc_io_utils Subroutine
help main Subroutine
io2_error mctc_io_utils Subroutine

Create new IO error
io_error mctc_io_utils Subroutine

Create new IO error
is_unix mctc_env_system Function

Try to determine if we run on Unix and probably can rely on POSIX compliance
is_windows mctc_env_system Function

Try to determine if we run on Windows and don’t have POSIX compliance around
join main Function

Construct path by joining strings with os file separator
matdet_3x3 mctc_io_math Function

Determinant of 3×3 matrix
matinv_3x3 mctc_io_math Function

Performs a direct calculation of the inverse of a 3×3 matrix.
new mctc_io_structure Interface
new_dexp_ncoord mctc_ncoord_dexp Subroutine
new_erf_dftd4_ncoord mctc_ncoord_erf_dftd4 Subroutine
new_erf_en_ncoord mctc_ncoord_erf_en Subroutine
new_erf_ncoord mctc_ncoord_erf Subroutine
new_exp_ncoord mctc_ncoord_exp Subroutine
new_ncoord mctc_ncoord Subroutine

Create a new generic coordination number container
new_structure mctc_io_structure Subroutine

Constructor for structure representations
new_testsuite mctc_env_testing Function

Register a new testsuite
new_unittest mctc_env_testing Function

Register a new unit test
next_line mctc_io_utils Subroutine

Convenience function to read a line and update associated descriptors
next_token mctc_io_utils Subroutine

Advance pointer to next text token
number_to_lcsymbol mctc_io_symbols Subroutine

Convert atomic number to element symbol
number_to_symbol mctc_io_symbols Subroutine

Convert atomic number to element symbol
read_aims mctc_io_read_aims Subroutine
read_cjson mctc_io_read_cjson Subroutine
read_coord mctc_io_read_turbomole Subroutine
read_file main Subroutine
read_gaussian_external mctc_io_read_gaussian Subroutine
read_genformat mctc_io_read_genformat Subroutine
read_molfile mctc_io_read_ctfile Subroutine
read_next_token mctc_io_utils Interface
read_pdb mctc_io_read_pdb Subroutine
read_qchem mctc_io_read_qchem Subroutine
read_qcschema mctc_io_read_qcschema Subroutine
read_sdf mctc_io_read_ctfile Subroutine
read_structure mctc_io_read Interface
read_token mctc_io_utils Interface
read_vasp mctc_io_read_vasp Subroutine
read_xyz mctc_io_read_xyz Subroutine
resize mctc_io_resize Interface

Overloaded resize interface
resize mctc_io_structure_info Interface
run_selected mctc_env_testing Subroutine

Driver for selective testing
run_testsuite mctc_env_testing Subroutine

Driver for testsuite
select_suite mctc_env_testing Function

Select a test suite from all available suites
select_test mctc_env_testing Function

Select a unit test from all available tests
symbol_to_number mctc_io_symbols Subroutine

Convert element symbol to atomic number
test_failed mctc_env_testing Subroutine
to_lcsymbol mctc_io_symbols Function

Convert atomic number to element symbol
to_lower mctc_io_utils Function

Convert input string to lowercase
to_number mctc_io_symbols Function

Convert element symbol to atomic number
to_string mctc_io_utils Function

Represent an integer as character sequence.
to_symbol mctc_io_symbols Function

Convert atomic number to element symbol
version main Subroutine
wrap_to_central_cell mctc_cutoff Subroutine
write_aims mctc_io_write_aims Subroutine
write_cjson mctc_io_write_cjson Subroutine
write_coord mctc_io_write_turbomole Subroutine
write_gaussian_external mctc_io_write_gaussian Subroutine
write_genformat mctc_io_write_genformat Subroutine
write_molfile mctc_io_write_ctfile Subroutine
write_pdb mctc_io_write_pdb Subroutine
write_qchem mctc_io_write_qchem Subroutine
write_qcschema mctc_io_write_qcschema Subroutine
write_sdf mctc_io_write_ctfile Subroutine
write_structure mctc_io_write Interface
write_vasp mctc_io_write_vasp Subroutine
write_xyz mctc_io_write_xyz Subroutine