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To compile the uquantchem code you need to have the gfortran compiler installed on your system. The lapack and Blas libraries needed will be compiled together with the code.
In the below instructions it is assumed that the UQUANTCHEM.tar.gz package is located at the arbitrary directory "HOME"
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#============================== To compile the openmp-version of the code open a console and execute the following commands on the command line:
(1) cd HOME
(2) gunzip UQUANTCHEM.tar.gz
(3) tar -xvf UQUANTCHEM.tar
(4) cd UQUANTCHEM/OPENMPVERSION/
(5) make all
If successfull you should have ended up with an executable named "uquantchem.omp" located in HOME/UQUANTCHEM/src
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#============================== In order to compile the serial version follow the exact same steps as are listed for the compilation of the openmp version, except for step (4) where you issue the command:
cd UQUANTCHEM/SERIALVERSION/
instead.
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(1) cd HOME
(2) gunzip UQUANTCHEM.tar.gz
(3) tar -xvf UQUANTCHEM.tar
(4) cd UQUANTCHEM/MPI_VERSION/
(5) Edit Makefile
(6) make
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There are 7 different prepared test calculations that can be run. The input-files and respective output files are located in the subdirectories TESTS/RUN1,TESTS/RUN2, ... , TESTS/RUN7 of the UQUANTCHEM/ directory. The respective pre-calulated output files are named OUT.1.dat, OUT.2.dat, ... , OUT.7.dat.
In order to run these test calculations one at a time, for the openmpi version issue the following comands: (for example the test calculation in the dir TESTS/RUN1)
(1) cd UQUANTCHEM/TESTS/RUN1
(2) ./run
In order to run the test calculations "automatically" in the home directory of UQAUNTCHEM execute the command:
./runtests.pl
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Below follow a short description of these test calculations:
RUN1: An unrestricted Hartree-Fock total energy calculation of a water molecule using a 6-31G** basis-set.
RUN2: A PBE total energy calculation of a water molecule using a 6-31G** basis-set.
RUN3: A B3LYP total energy and force calculation of a water molecule using a 6-31G** basis-set.
RUN4: A MP2 total energy calculation of a water molecule using a 6-31G** basis-set.
RUN5: A CISD total energy calculation of a Be atom using a 6-31G** basis-set.
RUN6: DQMC total energy calculation of a He atom using a cc-pVTZ basis-set.
RUN7: Unrestricted Hartree-Fock Geometry optimization of a a water molecule using a STO-3G basis-set.
################################################################## If you instead want to run the serial version when performing the test calculations, instead of the command "./run" execute the command ../../SERIALVERSION/uquantchem.s
Good Luck!
Petros