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file | density_description_file.cc |
| An interface file for writing and reading density matrices to/from a file, including basis set information.
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file | density_description_file.h [code] |
| An interface file for writing and reading density matrices to/from a file, including basis set information.
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file | density_projection.cc |
| Functionality for preparing a starting guess density matrix given a previous density matrix.
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file | density_projection.h [code] |
| Functionality for preparing a starting guess density matrix given a previous density matrix.
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file | densitymanager.cc |
| Functionality for working with the electron density as a function of space, for a given basis set and density matrix.
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file | densitymanager.h [code] |
| Functionality for working with the electron density as a function of space, for a given basis set and density matrix.
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file | dipole_moment.cc |
| Functionality for computing the dipole moment of a molecule for a given density matrix.
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file | dipole_moment.h [code] |
| Functionality for computing the dipole moment of a molecule for a given density matrix.
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file | integral_matrix_wrappers.cc |
| Wrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format.
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file | integral_matrix_wrappers.h [code] |
| Wrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format.
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file | matrix_utilities.cc |
| Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure.
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file | matrix_utilities.h [code] |
| Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure.
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file | simple_lanczos.cc |
| Simple implementation of the Lanczos method.
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file | simple_lanczos.h [code] |
| Simple implementation of the Lanczos method.
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