Multiwfn forum / Implementation of incompete Gamma function

Re: Implementation of incompete Gamma function

dummy@example.com (sobereva) — Sat, 19 Mar 2022 00:23:35 +0000

i.s.ger wrote:

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

Re: Implementation of incompete Gamma function

dummy@example.com (i.s.ger) — Fri, 18 Mar 2022 01:54:14 +0000

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

Re: Implementation of incompete Gamma function

dummy@example.com (sobereva) — Thu, 17 Mar 2022 20:41:43 +0000

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

Implementation of incompete Gamma function

dummy@example.com (i.s.ger) — Thu, 17 Mar 2022 17:16:13 +0000

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 Grepping in a bit outdated version of MultiWFN shows that output: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