What is MINP file?

Dear MRCC experts,

The dirac_mointegral_export interface program that I use does not yield a file named "MINP", instead yields fort.56, fort.55. Do you use the different version of dirac_mointegral_export program or MINP file is fort.56, fort.55. Please clarify, thank you very much!

Best regards,

Yanmei

Dear Yanmei,
Probably you are using an old version of the dirac_mointegral_export program, you should use the up-to-date one. To that end please download and install the latest mrcc version. At the installation the dirac_mointegral_export program will also be compiled, and you will find the executable in the directory where you performed the installation.

Dear Kallay,

I compile the dirac_mointegral_export.F90 (DIRAC-13.3-Source/utils), like
ifort -i8 dirac_mointegral_export.F90 -o moint.x

Then, after M* files have been outputed by Dirac, I execute moint.x , which still give me fort.56, fort.55 files, but no MINP file.

informations like:

Initialized reading from MRCONEE
Core energy: 0.000000000000000E+000
Breit interaction: F
Initialized reading from MDCINT
MDCINT created: 16Aug14 16:57:04
Writing sample fort.56 ccsd input file for mrcc...
fort.56 file ready: can be modified by user
Writing fort.55 interface file for mrcc...
fort.55 file ready
./run.x: line 29: syntax error near unexpected token `done'
./run.x: line 29: `done'
[yym@localhost 1]$ ls -l
total 104
-rw-rw-r--. 1 yym yym 84805 Aug 16 16:57 Al_Al.out
-rw-r--r--. 1 yym yym 319 Aug 16 17:03 Al.inp
-rw-r--r--. 1 yym yym 258 Aug 16 17:04 Al.mol
-rw-rw-r--. 1 yym yym 839 Aug 16 16:57 fort.55
-rw-rw-r--. 1 yym yym 513 Aug 16 16:57 fort.56

I am using the lastet MRCC, but I don't understand your meanings of "At the installation the dirac_mointegral_export program will also be compiled, and you will find the executable in the directory where you performed the installation. "

Do you mean MRCC will compile dirac_mointegral_export.F90 during MRCC install, but what is its EXE file, that I should execute before $MRCC/goldstone, for example, after M* files have been got. Thank your very much!

Best regards,

Yanmei

Dear Yanmei,
A dirac_mointegral_export.F90 file is also included in the mrcc tarball that you downloaded from this website. This is probably different from the one you got with the Dirac package, but this is the interface which is compatible with the current mrcc version. When you install mrcc, this file is automatically compiled, and you will find a dirac_mointegral_export executable in the directory where you installed mrcc (let's refer to this directory as $MRCC). You should use this executable. That is, run Dirac, e.g., as
pam --get="MRCONEE MDCINT" --inp=Y.inp --mol=X.mol
then run
$MRCC/dirac_mointegral_export
then edit the MINP file and set the keywords as you wish and run
$MRCC/dmrcc

Dear Kallay,

Have you ever meet this error:

Initialized reading from MRCONEE
Core energy: 0.000000000000000E+000
Breit interaction: F
Initialized reading from MDCINT
MDCINT created: 17Aug14 20:29:26
Writing sample MINP CCSD input file for mrcc...
MINP file ready: can be modified by user
Writing fort.55 interface file for mrcc...
fort.55 file ready
sh: minp: command not found
sh: minp: command not found


MRCC is invoked like

$MRCC/dirac_mointegral_export
$MRCC/dmrcc >> out

MRCC2013 has been installed successfully. I use the default MINP file because it is enough to run a small ccsd job.

Thank you very much again!

Best regards

Yanmei

Dear Yanmei,
The $MRCC directory should be added to your PATH environmental variable. That is, execute the following command before invoking dmrcc:
export PATH=$PATH:$MRCC