Molcas Forum

asm000

Member

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)