#include <Molden.h>

Public Member Functions
	Molden (const int L, const int group, int *irrep_sizes)
	Constructor. More...

	~Molden ()
	Destructor.

void	read_molden (const string filename)
	Read a molden file. More...

void	read_unitary (const string filename)
	Read a unitary matrix. More...

void	print (const string original, const string output)
	Multiply and print the new molden file. More...

Detailed Description

Molden class.

Author: Sebastian Wouters sebas.nosp@m.tian.nosp@m.woute.nosp@m.rs@g.nosp@m.mail..nosp@m.com

This class allows to rotate an molpro and psi4 molden files to a new molden file based on a CheMPS2 unitary.

Definition at line 34 of file Molden.h.

Constructor & Destructor Documentation

Constructor.

Parameters

L	The number of primitives
group	The psi4 group number
irrep_sizes	The number of orbitals per irrep

Definition at line 33 of file Molden.cpp.

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Multiply and print the new molden file.

Parameters

original	Filename of the original molden file
output	Filename of the new (rotated) molden file

Definition at line 152 of file Molden.cpp.

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void CheMPS2::Molden::read_molden ( const string filename )

Read a molden file.

Parameters

filename Filename of the original molden file

Definition at line 68 of file Molden.cpp.

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void CheMPS2::Molden::read_unitary ( const string filename )

Read a unitary matrix.

Parameters

filename Filename of the unitary rotation

Definition at line 146 of file Molden.cpp.

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The documentation for this class was generated from the following files: