Suite of Fortran 90 and Python programs for calculations using the
two-dimensional limit of the Vibron Model (2DVM). Includes Minuit
minimization program for molecular bending modelling.

by Currix TM

Programs

avec_U3_U2_mh_XXXX    :: Eigenvalues and eigenvectors of the model Hamiltonian using the cylindrical oscillator basis.

avec_U3_SO3_mh_XXXX   :: Eigenvalues and eigenvectors of the model Hamiltonian using the displaced oscillator basis.

avec_U3_U2_XXXX       :: Eigenvalues and eigenvectors of the general 2body Hamiltonian using the cylindrical oscillator basis.

avec_U3_SO3_XXXX      :: Eigenvalues and eigenvectors of the general 2body Hamiltonian using the displaced oscillator basis.

ipr_U3_U2_mh_XXXX     :: Inverse Participation Ratio and energies for eigenvectors of the model Hamiltonian using the cylindrical oscillator basis.

ipr_U3_SO3_mh_XXXX    :: Inverse Participation Ratio and energies for eigenvectors of the model Hamiltonian using the displaced oscillator basis.

ipr_U3_U2_XXXX        :: Inverse Participation Ratio and energies for eigenvectors of the general 2body Hamiltonian using the cylindrical oscillator basis.

ipr_U3_SO3_XXXX       :: Inverse Participation Ratio and energies for eigenvectors of the general 2body Hamiltonian using the displaced oscillator basis.

ipr_Husimi_U3_U2_mh_XXXX   :: Inverse Participation Ratio as the second moment of the Husimi distribution of the model Hamiltonian.

ipr_4b_U3_U2_XXXX        :: Inverse Participation Ratio and energies for eigenvectors of the general 4body Hamiltonian using the cylindrical oscillator basis.

ipr_4b_U3_SO3_XXXX       :: Inverse Participation Ratio and energies for eigenvectors of the general 4body Hamiltonian using the displaced oscillator basis.

chi2_U3_XXXX      :: CHI2 or Residuals for function optimization with Python.

select_eigstate_components :: Perl script to select a particular eigenstate components from an array of eigenstate components saved in a file.

observables_U3_mh     :: Perl script to launch the Fortran programs and compute the different observables in a range of control parameter values.

residuals_U3.py       :: Perl function definition to provide residuals for the optimization of the 4body general Hamiltonian to experimental data with Python.

minimize_script_ipython.py :: Script example of function optimization.


Note that XXXX stands for "gfortran" or "ifort", depending on the compiler used.


The user's guide for these programs will be found in the doc directory in pdf,
html, and txt formats.

(See ToDo file)