Version 1.3.1 (2024/3/15)
TC++ is a first-principles calculation code using the Hartree-Fock (HF) and the transcorrelated (TC) methods for periodic systems.
- Free-electron mode (FREE), HF, TC, BITC (biorthogonal TC)
- SCF and band calculations
- (from ver.1.3) Cell-fixed structural optimization for HF and BITC. Hellmann--Feynman theorem holds for BITC but not for TC.
- Solid-state calculation under the periodic boundary condition. Homogeneous-electron-gas calculation using a periodic cell is also possible.
- Plane-wave basis set
- Norm-conserving pseudopotentials without partial core correction (available, e.g., in Pseudopotential Library)
- For spin-polarized calculation, only spin-collinear calculation without spin-orbit coupling is available.
- Monkhorst-Pack k-grid with/without a shift. A k-grid should not break any crystal symmetry.
- RPA-type Jastrow factor
Download the compressed source file and unzip it (see Releases or Tags). Then, there are two ways for installation:
(1) cd src and edit Makefile to specify the following compilers and libraries except Quantum ESPRESSO. Finally, typing make will create an execution file named tc++ in src.
(2) cmake is also available for installation. Type mkdir build && cd build, cmake .., make, and make install to create an execution file named tc++. For several options for cmake, please see User's Guide. For example, cmake -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort -DEIGEN3_INCLUDE=/usr/local/eigen-3.4.0 -DFFTW_INCLUDE=/usr/local/fftw-3.3.10/include -DFFTW_LIB=/usr/local/fftw-3.3.10/lib -DCMAKE_INSTALL_PREFIX=/home/ochi/TC++ .. will create tc++ in /home/ochi/TC++/bin (NOTE: bin is added to CMAKE_INSTALL_PREFIX).
- C++ compiler (C++11 or newer)
- Fortran compiler (Fortran 2003 or newer)
- MPI library
- Boost C++ library
- FFTW3 library (Note: If you compiled FFTW with the Intel compiler, please compile TC++ with the Intel compiler to avoid some errors.)
- Eigen3 library
- Quantum ESPRESSO (ver.6.2 or newer) is used in precalculation to get several information such as an initial guess of one-electron orbitals. TC++ requires xml and wfc files dumped by QE.
To verify that your installation was successfully done, a test suite is provided.
Type cd test and copy tc++ into test directory. Then, you can perform a test calculation by typing python3 test.py.
(c) 2022--2024 Masayuki Ochi. Released under the MIT license. See LICENSE.
Please cite the following paper in all publications resulting from your use of TC++.
- M. Ochi: "TC++: First-principles calculation code for solids using the transcorrelated method", Comput. Phys. Commun. 287, 108687 (2023). (arXiv link)
Masayuki Ochi (Osaka University, Japan) [email protected]