Depending on your system environment and what capabilities of CINTS you want to enable, you might have to edit Makefile first. Add subdirectories which contain code you want to include to SUBDIRS. CLIBS will be adjusted automatically. Here's the current list of directories and the resulting additions to CLIBS:
Directory Name(s) |
Function |
Required Library |
Default_Ints |
Compute standard one-and two-electron integrals and store them out to disk |
-lint |
OEProp_Ints |
Compute one-electron property integrals in AO basis and store them out to disk |
|
Default_Deriv1 |
Evaluate energy derivatives |
-lderiv |
HF_Fock |
Compute two-electron contribution to Fock matrices |
-lint |
MP2 |
Compute MP2 energy directly |
-lint |
MP2R12 |
Compute MO basis non-standard two-electron integrals necessary for MP2-R12 energy evaluation |
-lr12 |
R12_Ints MP2R12 |
Compute SO basis non-standard two-electron integrals necessary for linear R12-theories and store them to disk |
-lr12 |
If a BLAS library is available - add it to CLIBS in Makefile, set USE_BLAS in defines.h to 1, and make sure the $(BIN) target uses $(F77) as a linker rather than $(CC). If no BLAS library is available - USE_BLAS should be set to 0.
Refer to PSI 3 Programmer's Manual for information on how to compile the package.