Multiwfn forum / Update inquire statements

Re: Update inquire statements

dummy@example.com (i.s.ger) — Fri, 13 May 2022 15:49:07 +0000

Dear Tian Lu,

Thank you! Your workaround works with gfortran.

Best regards,
Igor

Re: Update inquire statements

dummy@example.com (sobereva) — Fri, 13 May 2022 14:43:40 +0000

Dear Igor,

I just noticed that you have added definition of module "inquire" in the patch. I ignored this point before.

I found the patch introduces dependency on C compiler as well as sys/stat.h, which will make compilation more difficult especially in Windows. To avoid using "inquire(directory=...)" I found another workaround. I just updated Multiwfn on website, you can find I have added a new subroutine "inquire_dir" in util.f90, which is able to determine existence of directory fully within Fortran framework, and it should be compatible with gfortran.

Best regards,

Tian

Re: Update inquire statements

dummy@example.com (i.s.ger) — Thu, 12 May 2022 02:18:14 +0000

Dear Tian Lu,

I added this module to this patch. After applying the patch, that module should be created (automatically)... That is my question, since I do not see your code after applying the patch, I also do not know how you apply it.

Best regards,
Igor

Re: Update inquire statements

dummy@example.com (sobereva) — Thu, 12 May 2022 01:29:38 +0000

Dear Igor,

In official source code of fileIO.f90 of Multiwfn 3.8(dev), there is no module named "fileIO" defined in fileIO.f90.

Best,

Tian

Re: Update inquire statements

dummy@example.com (i.s.ger) — Wed, 11 May 2022 08:53:11 +0000

Dear Tian Lu,

That is strange... Do you see fileIO module at the end of fileIO.f90?

Best regards,
Igor

Re: Update inquire statements

dummy@example.com (sobereva) — Wed, 11 May 2022 07:58:43 +0000

Dear Igor,

After adding `use fileIO, only: inquire`, ifort will show: "error #7002: Error in opening the compiled module file. Check INCLUDE paths. [FILEIO]"

Best,
Tian

Re: Update inquire statements

dummy@example.com (i.s.ger) — Wed, 11 May 2022 05:56:40 +0000

Dear Tian Lu,

That is interesting since I'm working on top of this patch...

Could you please add `use fileIO, only: inquire` in routines where this problem appears? It will fix this issue.

Best regards,
Igor

Re: Update inquire statements

dummy@example.com (sobereva) — Wed, 11 May 2022 04:58:34 +0000

Dear Igor,

I found lines such as "call inquire(directory="wfntmp",exist=alivewfntmp)" will cause "error #6632: Keyword arguments are invalid without an explicit interface. [DIRECTORY]" during compilation via ifort.

Best,

Tian

Update inquire statements

dummy@example.com (i.s.ger) — Tue, 10 May 2022 08:42:03 +0000

Dear Tian Lu,

For increasing the portability of MultiWFN, I updated inquire statements since inquire(directory=) is an extension of Intel Fortran compiler.
Here, is the patch for it: 0001-Inquire-directory-for-gFortran.patch.txt

This patch decreases necessary changes for compiling MultiWFN using gfortran. I did not implement all features of inquire statements; only these which are used in MultiWFN source code.

Best regards,
Igor