Multiwfn forum

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Implementation of incompete Gamma function

Dear Tian Lu,

Does MultiWFN have an implementation of incompete Gamma function?

I did not find its implementation in MultiWFN. Grepping in a bit outdated version of MultiWFN shows that output:

$ grep "incomplete" * -i grep: libreta_fast: Is a directory grep: libreta_slow: Is a directory grep: noGUI: Is a directory grep: noGUI.old: Is a directory

Best regards,
Igor

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,771

Website

Re: Implementation of incompete Gamma function

Dear Igor,

That function is not availble in native code Multiwfn, but I found "subroutine incompletegamma(m, t0, f)" in ryspoly.f90 is seemingly what you need. The ryspoly.f90 was introduced into Multiwfn in the version updated in the last few days. ryspoly.f90 is a part of libreta library.

By the way, the developer of libreta is trying to prepare an interface, when finished, two-electron integrals will be fully available in Multiwfn.

Best regards,

Tian

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Re: Implementation of incompete Gamma function

Dear Tian Lu,

Thank you for letting me to know that! "subroutine incompletegamma(m, t0, f)" is what I need.

two-electron integrals will be fully available in Multiwfn.

Is it time for density analyses during the SCF procedure?

Best regards,
Igor

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,771

Website

Re: Implementation of incompete Gamma function

Is it time for density analyses during the SCF procedure?

This is an interesting idea.

But I am unlikely to have time to write an efficient code for SCF iteration, this feature can at most be feasible for small systems.

Best regards,

Tian