binghuang2018/gecco-public

public version of our general contraction code project

GeCCo-public

public version of our general contraction code project

This code implements the internally contracted multireference theory as published by our group. In addition, it also provides arbitrary order coupled-cluster calculations (for closed-shell cases) and explicitly correlated methods (the latter requires a special interface to a patched version of DALTON, please contact the main author, if interested).

Prerequisites: Linux operating system, Python 3.x, GNU autotools, Fortran compiler (gfortran, ifort), C compiler (gcc, icc)

Quantum chemical software: Interfaces exist for DALTON, Cfour, Molpro; there was also an interface to GAMESS, but this required a patch of GAMESS (have not looked into that for a long time). Most convenient integration is provided for Molpro.

Compilation - quick guide: (all actions should be carried out in the root directory of the project)

(1) Set up configure:

autoconf

Ignore warnings, the generated configure script should normally work

(2) Configure: Try one of these

FC=ifort CC=icc ./configure --with-blas='-mkl=sequential'

FC=gfortran CC=gcc ./configure --with-blas='-lmkl_gf_lp64 -lmkl_core -lmkl_sequential -lpthread -lm'

I have not tried other blas libraries in a long time. Let me know about any other working solutions. GNU fortran works for version 8.1; newer versions seem to be more picky about syntax issues, currently inquiring this.

(3) Build:

make deps

make -j 8    # or as many processes as you like to spend

The binary will be /bin//gecco.x where is something like x86_64-linux-gnu-gfortran (you can use the same source code for building several versions on different systems or compilers)

(4) Set environment variables (e.g. in your .bashrc or similar):

export GECCO_DIR=<path to this project>

export GECCO_BIN=$GECCO_DIR/bin/<arch>/gecco.x   # required for Molpro integration

export GECCO_TMP=/SCR/$USER/GECCOTEST.$$  # for testing; adapt as appropriate; should point to a scratch disk

(5) Test:

cd test

make -j 8   # to test on 8 threads

a shorter version is called by

make essential -j 8

(6) Use it! Documentation --> see Wiki