madness/api-doc/vibanal_8h_source.html

#ifndef MADNESS_VIBANAL_INCLUDED

#define MADNESS_VIBANAL_INCLUDED


#include <madness/tensor/tensor.h>

#include<madness/chem/molecule.h>


madness::Tensor<double> compute_frequencies(const madness::Molecule& molecule,

                                            const madness::Tensor<double>& hessian, madness::Tensor<double>& normalmodes,

                                            const bool project_tr=true, const bool print_hessian=false);


madness::Tensor<double> compute_reduced_mass(const madness::Molecule& molecule, const madness::Tensor<double>& normalmodes);


madness::Tensor<double> projector_external_dof(const madness::Molecule& mol);


void remove_external_dof(madness::Tensor<double>& hessian, const madness::Molecule& mol);


#endif //  MADNESS_VIBANAL_INCLUDED


madness::Molecule
Definition molecule.h:124

madness::Tensor
A tensor is a multidimension array.
Definition tensor.h:317

molecule.h

tensor.h
Defines and implements most of Tensor.

molecule
static Molecule molecule
Definition testperiodicdft.cc:38

remove_external_dof
void remove_external_dof(madness::Tensor< double > &hessian, const madness::Molecule &mol)
remove translational degrees of freedom from the hessian
Definition vibanal.cc:202

compute_reduced_mass
madness::Tensor< double > compute_reduced_mass(const madness::Molecule &molecule, const madness::Tensor< double > &normalmodes)
Definition vibanal.cc:50

projector_external_dof
madness::Tensor< double > projector_external_dof(const madness::Molecule &mol)
compute the projector to remove transl. and rot. degrees of freedom
Definition vibanal.cc:74

compute_frequencies
madness::Tensor< double > compute_frequencies(const madness::Molecule &molecule, const madness::Tensor< double > &hessian, madness::Tensor< double > &normalmodes, const bool project_tr=true, const bool print_hessian=false)
returns the vibrational frequencies
Definition vibanal.cc:13