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README.tex
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README.tex
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MAIN Programs: (should contain MPI initialization)
MODULES:
1. mod_GridYpara_01y2.f : First module which initialize paralelization and determines radial and angular grids
reads na
contain subroutines:
1.1. input_grid: Reads /inputgridbase/ namelist in ``input.dat'' file
with grid and basis data in a 01-2 Jacobi coordinates in body-fixed
and determines grids and no. of points
1.2. paralelizacion: based on the no. of Omega proyections
and angular grids, factorize the calculation
among different processors (nproc) used and initialized
in the main program
2. mod_pot_01y2.f: Determines the potential and write (pot1) or read (pot2) it
contains subroutines:
2.1. pot0: Reads /inputpotmass/ namelist in ``input.dat'' file
to determine the ``masses'' of the 01 + 2 system and ``vcutmaxeV''
and initialize the potential calculation, calling to
``setxbcpotele''
to determine features of the electronic states used
2.2. pot1: calculates the potential in the grid, and writes the values
below ``vcutmaxeV'', to reduce the grid, in files pot/pot.IANG.dat
where IANG is an index determininig the angular value in the grid used
Uses
``potelebond'' user provide routine to generate potential
only used to generate potential
so that in normal wave-packet calculations
a general version can be used in precompiled
version of the whole program
``DIAGON'' in liboctdyn.f library of general purpose provided here
3. mod_baseYfunciones.f: Determines basis set functions quantum numbers, angular functions
and radial phi_vj functions of the 01 fragment
contains subroutines:
3.1. basis: determines rotational-electronic basis set of the calculations
with the data previously read in ``input_grid'' routine
and distributes them among processors
3.2. angular_functions: determines angular functions d^j_mm(gamma_i)
in the angular grid of the calculation.
Uses
``dwigner'' in liboctdyn library provided here
3.3. write_radial_functions01: determines radial phi^e_vj(r=R1_i)
for each electronic state ``d'' considered to be diabatic
at long 01 --- 2 distances.
Used to project the wavepacket along propagation and determine final
state distribution. Also, one is used to determine initial
wavepacket in collisions from a particular v_{ref} j_{ref}
Uses
``tqli'' adapted from Numerical Recipies provided here
``schr'' provided in libocdyn
``splset,splinq'' provided in liboctdyn
writes the energies and functions in ``cont.bcwf''
3.4. read_radial_functions01: