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void | wf_allocateMemory () |
| | Tool procedure to allocate the memory for the array linked to the number of nuclei, centers and primitives.
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| void | wfn_read_GAUSSIAN_line (const std::string &line, const bool verbose) |
| | Tool function which read the line starting by GAUSSIAN to extract the number of orbitals, of primitives and nuclei.
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| void | wfn_read_center_data (std::ifstream &inputFile, const bool verbose) |
| | Tool function which read the center data according to the number of nuclei.
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| void | wfn_read_primitive_centers (std::ifstream &inputFile, const bool verbose) |
| | Tool function which read the primitive centers (multiple lines according to the number of primitives)
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| void | wfn_read_primitive_types (std::ifstream &inputFile, const bool verbose) |
| | Tool function which read the primitive types (multiple lines according to the number of primitives)
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| void | wfn_read_molecule_orbitals (std::ifstream &inputFile, const bool verbose) |
| | Tool function which read the molecule orbital (multiple lines according to the number of primitives)
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| void | wfn_read_total_energy_and_virial (std::ifstream &inputFile, const bool verbose) |
| | Tool function which read the total energy and associated virial.
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| void | wfn_load_file (std::ifstream &inputFile, const bool verbose) |
| | Tool function which load the corresponding wfn file.
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| void | wf_load_file (const std::string &fileName, const bool verbose) |
| | Tool function which read the corresponding file.
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| void | wfn_fromFortranRealToCppReal (std::string &line) |
| | Tool function which allows to transform a line with fortran real (with D) to C real (with E) in order to read them.
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void | wf_cleaning (const bool verbose) |
| | Tool function which frees all the allocated memory.
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| bool | wf_file_already_loaded () |
| | Tool function which allows to know if a file has already loaded.
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| unsigned int * | wf_user2ADF_atomOrder () |
| | Tool function which return the array storing the atom re-ordering (from user to ADF index)
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| unsigned int * | wf_ADF2user_atomOrder () |
| | Tool function which return the array storing the atom re-ordering (from ADF to user index)
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| unsigned int | wf_number_of_orbitals () |
| | Tool function which allows to know the number of orbitals (if a file is loaded)
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| unsigned int | wf_number_of_primitives () |
| | Tool function which allows to know the number of primitives (if a file is loaded)
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| unsigned int | wf_number_of_nuclei () |
| | Tool function which allows to know the number of nuclei (if a file is loaded)
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| centerData * | wf_center_data () |
| | Tool function which allows to gain access to all the center data (if a file is loaded)
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| unsigned int * | wf_primitive_centers () |
| | Tool function which allows to gain access to all the primitive centers (if a file is loaded)
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| unsigned int * | wf_primitive_types () |
| | Tool function which allows to gain access to all the primitive types (if a file is loaded)
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| double * | wf_primitive_exponents () |
| | Tool function which allows to gain access to all the exponents (if a file is loaded)
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| int | wf_netCharge () |
| | Tool function which returns the net charge of the whole system (if a file is loaded)
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| std::vector< moleculeOrbital > | wf_molecular_orbitals () |
| | Tool function which allows to gain access to all molecular orbitals (if a file is loaded)
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| bool | wf_molecular_orbitals_sort () |
| | Tool function which sort the MOs by ascending order of energy.
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| void | wfx_load_file (std::ifstream &inputFile, const bool verbose) |
| | Tool function which load the corresponding wfx file.
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void | wfx_init () |
| | Tool procedure to initialize some stuff for wfx reading.
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| void | wfx_read_data (std::ifstream &inputFile, const bool verbose) |
| | Tool function which read the data of the corresponding wfx file (this method must be called after wfx_load)
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void | wf_printMO () |
| | Tool procedure to print molecular orbitals information.
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void | wf_printPrimitiveCenters () |
| | Tool procedure to print the primitive centers.
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void | wf_printPrimitiveTypes () |
| | Tool procedure to print the primitive types.
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void | wf_printPrimitiveExponents () |
| | Tool procedure to print the primitive exponents.
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void | wf_printCenterData () |
| | Tool procedure to print the center data.
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void | wf_printGlobalBounds () |
| | Tool procedure to print 3 importants values : the number of nuclei, of primitives and molecular orbitals.
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void | wfn_printTotalEnergyAndVirial () |
| | Tool procedure to print the total energy and virial (only use with WFN reading for the moment.
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| bool | isDouble (std::string text) |
| | Function checking if a string is a number.
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| double | toDouble (std::string text) |
| | Function converting a string to a double.
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bool | fileLoaded =false |
| | a flag to know if a file is already loaded
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unsigned int | nbOrbitals =0 |
| | Number of molecule orbitals.
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unsigned int | nbPrimitives =0 |
| | Number ot primitives.
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unsigned int | nbNuclei =0 |
| | Number of nuclei.
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unsigned int * | user2ADF_atomOrder =NULL |
| | Array that defines the re-ordering of atoms between the user's list and ADF atom numbering.
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unsigned int * | ADF2user_atomOrder =NULL |
| | Arrays that define the re-ordering of atoms between the ADF's list and user atom numbering.
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centerData * | centers =NULL |
| | Variable for saving center data.
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unsigned int * | primitiveCenters =NULL |
| | Variable for saving the primitive data.
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unsigned int * | primitiveTypes =NULL |
| | Variable for saving the primitive types.
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unsigned int * | primitiveKRs =NULL |
| | Variable for saving the primitive kr (TO DOC)
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double * | primitiveExponents =NULL |
| | Variable for saving the exponents.
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int | netCharge =NOCHARGE |
| | Variable for saving the net charge in WFN(WFX)
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std::vector< moleculeOrbital > | moleculeOrbitals |
| | Vector of molecules.
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std::vector< std::string > | wfxSectionNames |
| | WFX section names.
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std::vector< int > | inputFileSectionPositions |
| | To save where begin the data of each section.
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double | totalEnergy =0.0 |
| | Total energy (only used in WFN reading)
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double | virial = 0.0 |
| | Virial value (only used in WFN reading)
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Implementation of the methods declared in WFNreader.h.