Many-body perturbation theory for atoms, molecules, and clusters
This is a minimalistic README file. Many more details can be found ~/docs/molgw_manual.html or on the web site molgw.org
MOLGW implements the following schemes:
- Hartree-Fock
- LDA (PW, VWN)
- GGA (PBE, PW91, BLYP)
- potential-only meta-GGA (BJ, RPP)
- hybrid functionals (PBE0, B3LYP)
- screened hybrid functionals (HSE03, HSE06)
- HF+GW
- DFT+GW
- Hybrid+GW
- QPscGW
- HF+MP2
- DFT+MP2
- Hybrid+MP2
- QPscMP2
- CI for 2 electrons
- TD-HF
- TD-DFT
- BSE
MOLGW needs Fortran 2003 and C++ compilers.
The machine dependent variables should be set in file ~molgw/src/my_machine.arch
Examples for this file are given in the folder ~molgw/config/.
Then
cd ~molgw/src
make
- BLAS and LAPACK linear algebra libraries are required.
- libint is required: (version 2.2.x or newer) https://github.com/evaleev/libint/releases
- libxc is required: (version >= 3.0.0) for DFT calculations http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-3.0.0.tar.gz
More basis sets can be obtained from Basis Set Exchange
The file can be generated from a NWChem file using the script
~molgw/utils/basis_nwchem2molgw.py B_aug-cc-pVDZ.nwchem
./molgw helium.in > helium.out
Example input files can be found in ~molgw/tests/
- QPscGW scf loop might be quite unstable for large basis sets, use a large eta
- TD-DFT GGA kernel can induce very large numerical values which limits the numerical stability and breaks some comparison with other codes. Especially when compiling with gfortran/gcc. ifort/icc behaves much better.
Besides the calls to the libint library, MOLGW is entirely written in Fortran2003/2008. The source files can be found in src/.
The Fortran intent in/out/inout is compulsory for the arguments of a subroutine. One character variable names are discouraged.
The careful developer should try
- to follow the overall layout and the conventions of the code (double space indent, separation of the list of variables arguments/local, loop counters naming, etc.)
- to protect the data contained in a module with private or protected attribute as much as possible.
- to avoid cascading object access, such as a%b%c (Create methods instead)
- to hide the MPI statements with a generic wrapper in subroutine src/m_mpi.f90.
- to hide the SCALAPACK statements with a generic wrapper in subroutine src/m_scalapack.f90 (not implemented as of today).
A few fortran source files are generated by python scripts:
- src/basis_path.f90
- src/revision.f90 are generated by src/prepare_sourcecode.py (that is run at each "make" operation) and
- src/input_variables.f90 is generated by utils/input_variables.py . Do not attempt to edit the fortran file. You should rather edit the python scripts.
To add a new input variable, append a new variable object in the python list in utils/input_variables.py. Then execute the script. This will generate automatically the Fortran source file src/input_variables.f90 and the HTML documentation file docs/input_variables.html.
It requires the manual editing of the src/Makefile. Please check carefully the dependence so to compile and add it to the right "level" of the Makefile. The code should compile properly in parallel with "make -j".
Fabien Bruneval
Service de Recherches de Métallurgie Physique CEA Saclay, F-91191 Gif-sur-Yvette, France