Molcas Forum

Nick

Member

Registered: 2020-05-25

Posts: 11

Reading JobIPH file

Hi all,

I would like to parse the JobIPH file found from a RASSCF calculation.

Please may I know if there is a way to process the file to make it human-readable?

Else, may I know how is the binary file formatted? I'm interested to get all the CI coefficients of the RASSCF calculation.

Thank you!

Last edited by Nick (2023-06-08 19:50:37)

valera

Administrator

Registered: 2015-11-03

Posts: 124

Re: Reading JobIPH file

Nick,
Tools/job2asc

Nick

Member

Registered: 2020-05-25

Posts: 11

Re: Reading JobIPH file

Hi Valera,

Thanks for your reply. I have found the code but I don't think it is documented.

Please may I know how should I run the code given the JobIPH file?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Reading JobIPH file

Indeed, it's not documented. I believe it will by default read a file name "JOBIPH", so you need to copy your file with that name.

Alternatively, you could use HDF5 and read the rasscf.h5 file, which is a standard binary format that can be read/parsed/processed by plenty of tools.

Nick

Member

Registered: 2020-05-25

Posts: 11

Re: Reading JobIPH file

Hi Iganacio,

Thanks for your reply. I have tried both options with little success:

Option 1 -- Trying to run job2asc (in the directory with JOBIPH)
./job2asc.exe

 ?mma_allo_?D: error: out-of-memory
 label: FileTable
  available (kB):            0
  required  (kB):             0
[ process      0]: xquit (rc =    139): _UKNOWN_ERROR_CODE_

Program aborted. Backtrace:
#0  0x7f7584d15171 in ???
#1  0x7f7584d15ccd in ???
#2  0x7f7584f2b9cc in ???
#3  0x420fda in ???
#4  0x40b11c in ???
#5  0x40c006 in ???
#6  0x40d7f0 in ???
#7  0x40f13b in ???
#8  0x4092b5 in ???
#9  0x401e5e in ???
#10  0x401d2c in ???
#11  0x7f7584190d84 in ???
#12  0x401d6d in ???
#13  0xffffffffffffffff in ???
Aborted (core dumped)

which gives the error above

Option 2: HDF5 file
I can't seem to locate the rasscf.h5 file
Is there a keyword I need to be using? Or should it have been generated automatically?

Please may I know how to address any of these issues? Thank you once again!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Reading JobIPH file

Option 1 -- Trying to run job2asc (in the directory with JOBIPH)
./job2asc.exe

 ?mma_allo_?D: error: out-of-memory

You probably need to define MOLCAS_MEM as well.

Option 2: HDF5 file
I can't seem to locate the rasscf.h5 file
Is there a keyword I need to be using? Or should it have been generated automatically?

It should be generated automatically, as long as you compiled with HDF5 support.