data_outs

libra_py.data_outs.bin2list(name, sz)

Read in a binary file into a matrix and then convert it to a Python list

libra_py.data_outs.list2bin(x, name)

Converts a list of doubles into binary file

libra_py.data_outs.printout(t, pops, Hvib, outfile)

t - time [a.u.] pops - [MATRIX] - populations Hvib - [CMATRIX] - vibronic Hamiltonian outfile - filename where we’ll print everything out

libra_py.data_outs.show_matrix_pyplot(X, set_diag_to_zero=0)

This function prints a matrix in a file in the format recognized by the matplotlib for 2D surfaces and maps

Parameters

• X (MATRIX(N,M)) – object containing the data to be printed out

• set_diag_to_zero (int) –

  wheather print out the diagonal elements as 0.0

  • 0 - no, print out the diagonal elements as they are [ default ]

  • 1 - yes, print out the diagonal elements as 0.0

Returns

(x, y, z):

• x ( list of doubles ): x grid

• y ( list of doubles ): y grid

• z ( list of doubles ): values of z = z(x,y)

Return type

tuple

libra_py.data_outs.show_matrix_splot(X, filename, set_diag_to_zero=0)

This function prints a matrix in a file in the format recognized by the gnuplot’s splot function (for 2D surfaces and maps)

Parameters

• X (MATRIX(N,M)) – object containing the data to be printed out

• filename (string) – the name of the file to where the data will be printed out

• set_diag_to_zero (int) –

  wheathere print out the diagonal elements as 0.0

  • 0 - no, print out the diagonal elements as they are [ default ]

  • 1 - no, print out the diagonal elements as 0.0

Returns

the line containing the information also printed out to the file

This string is in a format suitable for 2D plotting with gnuplot

Return type

string