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OpenThermo 0.001.6 documentation
OpenThermo 0.001.6 documentation

User Guide:

  • Installation Guide
  • Installation Methods
  • Post-Build Setup
  • Troubleshooting
  • Performance Optimization
  • Testing
  • Uninstallation
  • Getting Help
  • Usage Guide
  • Command-Line Options
  • Configuration Files
  • Input File Formats
  • Output Files and Formats
  • Thermochemistry Calculation Methods
  • Usage Examples
  • Advanced Features
  • Troubleshooting

Developer Guide:

  • Developer Guide
  • Project Overview
  • Development Setup
  • Coding Standards
  • Contributing
  • Testing Guidelines
  • Continuous Integration
  • Release Process
  • Support and Communication

API Reference:

  • OpenThermo API
    • Namespace atommass
    • Namespace calc
    • Namespace HelpUtils
    • Namespace OpenThermo
    • Namespace symmetry
    • Namespace util
    • Struct Atom
    • Struct ThermoResult
    • Struct ExecutionConfig
    • Struct SymmetryData
    • Struct Vector3D
    • Struct SystemData
    • Class LoadFile
    • Class SymmetryDetector
    • Enum BavPreset
    • Enum LowVibTreatment
    • Enum OMPStrategy
    • Enum QuantumChemistryProgram
    • Function atommass::initmass
    • Function bavPresetName
    • Function bavPresetValue
    • Function calc::calcinertia
    • Function calc::calcthermo(const SystemData&, double, double)
    • Function calc::calcthermo(const SystemData&, double, double, double&, double&, double&, double&, double&, double&, double&, double&)
    • Function calc::ensemble
    • Function calc::file_exists
    • Function calc::getGconc
    • Function calc::getvibcontri(const SystemData&, int, double, double&, double&, double&, double&)
    • Function calc::getvibcontri(const SystemData&, double, double&, double&, double&, double&)
    • Function calc::showthermo
    • Function calc::showvibdetail
    • Function configure_openmp
    • Function detect_physical_cores
    • Function detect_scheduler_cpus
    • Function get_default_threads
    • Function HelpUtils::print_help
    • Function HelpUtils::print_input_help
    • Function HelpUtils::print_option_help
    • Function HelpUtils::print_output_help
    • Function HelpUtils::print_settings_help
    • Function HelpUtils::print_version
    • Function omp_get_level
    • Function omp_get_max_threads
    • Function omp_get_num_threads
    • Function omp_get_thread_num
    • Function omp_set_num_threads
    • Function select_strategy
    • Function strategy_description
    • Function symmetry::add_Cn
    • Function symmetry::add_perm
    • Function symmetry::add_SG
    • Function symmetry::PG_determ
    • Function symmetry::sym_elements
    • Function symmetry::symclass
    • Function symmetry::symm_check
    • Function symmetry::symm_cmass
    • Function symmetry::symm_crossp
    • Function symmetry::symm_cshift
    • Function symmetry::symm_dot
    • Function symmetry::symm_igcd
    • Function symmetry::symm_inversion
    • Function symmetry::symm_point_group
    • Function symmetry::symm_reflect
    • Function symmetry::symm_rotate
    • Function symmetry::symm_srotate
    • Function util::create_default_settings_file
    • Function util::deterprog
    • Function util::diagmat
    • Function util::get_option_str
    • Function util::loadarguments
    • Function util::loadsettings
    • Function util::loclabel
    • Function util::matmul
    • Function util::modmass
    • Function util::outotmfile
    • Function util::transpose
    • Function validate_thread_count
    • Variable amu2kg
    • Variable atm2Pa
    • Variable au2cm_1
    • Variable au2eV
    • Variable au2J
    • Variable au2kcal_mol
    • Variable au2kJ_mol
    • Variable b2a
    • Variable cal2J
    • Variable elemass
    • Variable h
    • Variable ind2name
    • Variable isomass
    • Variable isowei
    • Variable kb
    • Variable maxiso
    • Variable NA
    • Variable nelesupp
    • Variable OpenThermo::AUTHORS
    • Variable OpenThermo::PROJECT_URL
    • Variable OpenThermo::RELEASE_DATE
    • Variable OpenThermo::VERSION
    • Variable pi
    • Variable R
    • Variable wave2freq
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Function util::deterprog¶

  • Defined in File util.h

Function Documentation¶

auto util::deterprog(SystemData &sys) -> QuantumChemistryProgram¶

Determine the computational chemistry program that generated the input.

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Function util::diagmat
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Function util::create_default_settings_file
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  • Function util::deterprog
    • Function Documentation
      • deterprog()