Multiwfn forum

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Update inquire statements

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Update inquire statements

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

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Re: Update inquire statements

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Update inquire statements

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

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Re: Update inquire statements

Dear Tian Lu,

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

Best regards,
Igor

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Update inquire statements

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

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Re: Update inquire statements

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Update inquire statements

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

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Re: Update inquire statements

Dear Tian Lu,

Thank you! Your workaround works with gfortran.

Best regards,
Igor