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README modifications
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octavioroncero committed Mar 4, 2021
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Expand Up @@ -2,7 +2,7 @@ Madwave3: quantum wave packet program for triatomic systems
====

It is a fortran77 code, parallelized with MPI and openMP,
for the quantum propagation wave packets describing dynamics in triatomic systems,
for the quantum propagation of wave packets describing the dynamics of triatomic systems,
for treating state-to-state reactive and inelastic scattering::

$ 01(v,j) + 2 --> 02(v',j') + 1
Expand All @@ -14,7 +14,7 @@ and photodissociation::

in several electronic states, which are considered to be
diabatic (diagonal) in the 01+2 reactant channel, and non-diagonal
for 02+1 product channel as a general situation.
for 02+1 product channel, as a general situation.

The user-provided potential must be set for each particular 012 system,
according to the examples. For photodissociation, the electric-dipole
Expand All @@ -40,7 +40,8 @@ that will create the directory madwave3 with 4 sub-directories

For the instalation of the general purpose program::

$ cd BIN &
$ cd BIN

$ source ./colmad3.sh

and it will create 10 executables
Expand All @@ -58,14 +59,15 @@ in which the user-provided potential program write the required information.
An example (for H+HD using the BKMP2 PES) can be found in directory
EXAMPLES/H+DH-v0j0::

$ ./colpot.sha &
$ ./colpot.sh

$ ./pot.out

will generate that information.
colpot.sh is a shell that compile the potential to generate pot.out,
providing an example of adapting a external potential
providing an example of adapting a external potential.

It uses the data in "input.dat" organized in different namelist
It uses the data in "input.dat" organized in different namelists
which is also used by mad3.out code to calculate state-to-state reation
probabilities for each partial wave (total angular momenbtum J)

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