dftatom
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certik
Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
``` $ time ./uranium_rel Hydrogen like relativistic energies for Z=92 (U) Mesh parameters (r_min, r_max, a, N): 1.00E-08 50.00 6.20E+07 4500 n l k E E_exact Error 1 0 0...
The general solution is to just interface the libxc library (see #22), but the PBE functional is often requested, and so we should also have our own implementation that doesn't...
Optionally it would be nice to link against the [libxc](http://octopus-code.org/wiki/Libxc) library to allow to use such functionals.
If Lapack is installed in a custom location, the only way to compile `dftatom` is via this hack: ``` $ CC=gcc CXX=g++ FC=gfortran cmake -DWITH_C_INTERFACE=yes -DWITH_LAPACK=yes . -DCMAKE_SHARED_LINKER_FLAGS="-L$HASHSTACK/lib -Wl,-rpath,$HASHSTACK/lib" -DCMAKE_EXE_LINKER_FLAGS="-L$HASHSTACK/lib...
``` ondrej@kittiwake:~/repos/dftatom(master)$ cmake -DWITH_LAPACK=yes . -- The C compiler identification is GNU -- The CXX compiler identification is GNU -- Check for working C compiler: /usr/bin/gcc -- Check for working...
We should also make the following change: ``` diff diff --git a/src/dft.f90 b/src/dft.f90 index 94db0ee..58a51c6 100644 --- a/src/dft.f90 +++ b/src/dft.f90 @@ -36,7 +36,7 @@ subroutine V2rho(d) ! Calculates rho from...
Make the following change: ``` diff diff --git a/src/dft.f90 b/src/dft.f90 index 94db0ee..58a51c6 100644 --- a/src/dft.f90 +++ b/src/dft.f90 @@ -36,7 +36,7 @@ subroutine V2rho(d) ! Calculates rho from V by solving...
This PR assumes we do not need python2 support anymore (is it the case?). On my system 'python' is python2, so this PR fixes the build system to use the...
