Fortran tool to extract integrals from GAMESS binary files
Included in the repository is a make file compiling the binaries aoints and dictnry. Just enter your preferd compiler in the makefile (gfortran is dafault).
$ make
gfortran -o aoints aoints.f90
gfortran -o dictnry dictnry.f90
Use the aoints binary to extract the two electron integrals in the atomic basis from the AOINTS (.F08) file. The AOINTS (.F08) file is created by GAMESS whenever the integrals are calulated, however it is deleted after the run by default. You have to adjust your rungms script to fix that.
If you have the AOINTS (.F08) file, simply run
$ ./aoints your_file.F08
28697 unique integrals found
Stored integrals in file ./aoints.dat
You will find the printed integrals in the corresponding ./aoints.dat file.
Use the dictnry file to extract information from the DICTNRY (F10) file. The DICTNRY (.F10) file is created by GAMESS on every run, however it is deleted after the run by default. You have to adjust your rungms script to fix that.
If you have the DICTNRY (.F10) file and you want to extract the content number X, simply run
$ ./dictnry your_file.F10 X
Expecting N records in given file
Stored result in file ./dictnry_X.dat
Where N is the number of records written to the file by GAMESS. You find documentation on where to find what information in the PROG.DOC file of you copy of GAMESS. However it is up to you to interpret the stored information. The dictnry programm just converts the binary information at the given place to real values and prints them to the output file.
The programms aoints and dictnry have been tested for simple situations only. It has yet to show its robustness for complex situations.