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crfit.h File Reference
#include "votca/xtp/chargeresponsefit.h"#include "votca/xtp/logger.h"#include "votca/xtp/qmmolecule.h"#include "votca/xtp/qmtool.h"
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Classes | |
| class | votca::xtp::CRFit |
| Charge-response parametrization of a molecule with xtpdft: the charge-response matrix Pi (.crm) and the residual polarizabilities (.mps, from a template with the permanent multipoles), from central finite differences of SCFs in Hirshfeld-localized potentials and uniform fields (see ChargeResponseFit). More... | |
Namespaces | |
| namespace | votca |
| Provides a means for comparing floating point numbers. | |
| namespace | votca::xtp |
| Charge transport classes. | |
Macros | |
| #define | VOTCA_XTP_CRFIT_H |
