Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.


Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2019-12-19 14:08:34

Registered: 2019-12-19
Posts: 1

Reading Cholesky vectors. Some questions about output files.

Hello everyone, I am new to this forum.

I am trying to read Cholesky vectors from the output file CHVEC1. I know that the program saves them, according to the documentation, in reduced sets (everyone with its dimension) in order to reduce storage, so i opened the file CHRED among others looking for some clue about these sets, and I obtained a series of indices like:
                    10                    36                    45
                    20                    45                    15
                    16                    36                    20
                    10                    36                    81
                    45                    36                    45
                    20                    45                    25
                    20                    45                    15
                    16                    36                    20
I know that they are related to reduced sets but I don't know anithing more about them (they're not number of vectors neither dimensions) and I get lost in the code. Is here someone familiar with these output files in MOLCAS?

Last edited by asm000 (2019-12-19 14:13:27)


Board footer

Powered by FluxBB

Last refresh: Today 19:18:18