sissaschool / turborvb

Quantum Monte Carlo package, TurboRVB
https://turborvb.sissa.it
GNU General Public License v3.0
29 stars 6 forks source link

Progress in refactoring code and implementing unit tests #81

Closed kousuke-nakano closed 1 year ago

kousuke-nakano commented 1 year ago

What I am doing right now are:

In this pull request, I have changed:

12

kousuke-nakano commented 1 year ago

Thanks @addman2!

zsktr[si] should go to pfapack part. Then they should be rewritten to fixed from fortran.

Yes, they are subroutines related to Pfaffian. So we can move them. Did you find corresponding subroutines in pfapack?

addman2 commented 1 year ago

Dear @kousuke-nakano,

well the original pfapack does not contain z double-complex skew-symmetric solver and invertor. But according to the license we can modify pfapack. So there is no problem to add zsktr* from m_common to m_pfapack where it by nature belongs.

However by our linting rule it should be rewritten to fixed-form fortran. But let's do one step at a time. I would merge this PR, create an issue about it and leave it to next PR. That is my suggestion.

kousuke-nakano commented 1 year ago

well the original pfapack does not contain z double-complex skew-symmetric solver and invertor. But according to the license we can modify pfapack. So there is no problem to add zsktr* from m_common to m_pfapack where it by nature belongs.

However by our linting rule it should be rewritten to fixed-form fortran. But let's do one step at a time. I would merge this PR, create an issue about it and leave it to next PR. That is my suggestion.

Sure! Let's fix this problem later.