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hfsolver's Introduction

Atomic and Molecular Solver

hfsolver is a quantum chemistry solver. Features:

  • Roothaan-Hartree-Fock equations for closed shell molecules
  • radial Roothaan-Hartree-Fock equations for closed shell atoms
  • second-order single particle many body Green's function (total energy, ionization potentials and electron affinities)
  • many body perturbation theory (MBPT), order 2, 3 and 4
  • Debye screening of electron-nucleus and electron-electron interactions

Bases:

  • finite element (FE), Slater Type Orbitals (STO) and Gaussian Type Orbitals (GTO) basis for atoms
  • GTO for molecules. It can use Libint for two-particle integrals or the built-in code based on PyQuante.

How to build

Only cmake, Lapack and gfortran is needed:

cmake .
make

Additional features can be turned on in CMakeCache.txt or on the command line. See the CMakeLists.txt for available options.

image

License

All code is BSD licensed, except for files taken from other projects (some use a BSD license, some do not). See the LICENSE file for more information.

hfsolver's People

Contributors

certik avatar

Stargazers

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Watchers

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Forkers

yidapa arapiraca lgjiao gharib85 standardgalactic

hfsolver's Issues

Fails to build with gfortran 4.9.1

One file triggers internal compiler error:

[ 63%] Building Fortran object src/tests/CMakeFiles/test_ofmd_fft.dir/test_ofmd_fft.f90.o
/home/certik/repos/hfsolver/src/tests/test_ofmd_fft.f90: In function ‘test_ofmd_fft’:
/home/certik/repos/hfsolver/src/tests/test_ofmd_fft.f90:127:0: internal compiler error: Segmentation fault
     X = X - L*floor(X/L)
 ^
0x90f44f crash_signal
    ../.././gcc/toplev.c:337
0x604e0d is_runtime_conformable
    ../.././gcc/fortran/trans-expr.c:7856
0x604e1b is_runtime_conformable
    ../.././gcc/fortran/trans-expr.c:7856
0x611aa4 gfc_trans_assignment_1
    ../.././gcc/fortran/trans-expr.c:8117
0x5e3fc5 trans_code
    ../.././gcc/fortran/trans.c:1639
0x637441 gfc_trans_simple_do
    ../.././gcc/fortran/trans-stmt.c:1443
0x637441 gfc_trans_do(gfc_code*, tree_node*)
    ../.././gcc/fortran/trans-stmt.c:1606
0x5e3dfa trans_code
    ../.././gcc/fortran/trans.c:1748
0x6033bb gfc_generate_function_code(gfc_namespace*)
    ../.././gcc/fortran/trans-decl.c:5653
0x5a2f80 translate_all_program_units
    ../.././gcc/fortran/parse.c:4953
0x5a2f80 gfc_parse_file()
    ../.././gcc/fortran/parse.c:5150
0x5e0025 gfc_be_parse_file
    ../.././gcc/fortran/f95-lang.c:212
Please submit a full bug report,
with preprocessed source if appropriate.
Please include the complete backtrace with any bug report.
See <http://gcc.gnu.org/bugs.html> for instructions.
make[2]: *** [src/tests/CMakeFiles/test_ofmd_fft.dir/test_ofmd_fft.f90.o] Error 1
make[1]: *** [src/tests/CMakeFiles/test_ofmd_fft.dir/all] Error 2
make: *** [all] Error 2

I have isolated and reported the bug at https://gcc.gnu.org/bugzilla/show_bug.cgi?id=62142

Test jupyter notebooks

They can be tested using:

jupyter nbconvert --to notebook --execute --ExecutePreprocessor.timeout=60 --output out_file 3D\ Double\ Well.ipynb

Illegal instruction at Travis CI

As reported here:

https://groups.google.com/d/topic/travis-ci/26n1N8Jiyb4/discussion

Below are all builds 80-117 (both failing and working). And all failing builds 1-79 (the builds that worked are not listed).

Before

Builds that fail:

https://travis-ci.org/#!/certik/hfsolver/jobs/2685436 ppp1.worker.travis-ci.org:php-1
https://travis-ci.org/#!/certik/hfsolver/jobs/2685336 ppp1.worker.travis-ci.org:php-3
https://travis-ci.org/#!/certik/hfsolver/jobs/2648071 ppp1.worker.travis-ci.org:php-2
https://travis-ci.org/#!/certik/hfsolver/jobs/2684505 ppp1.worker.travis-ci.org:php-2
https://travis-ci.org/#!/certik/hfsolver/jobs/2672574 ppp1.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2648071 ppp1.worker.travis-ci.org:php-2

https://travis-ci.org/#!/certik/hfsolver/jobs/2440462 ppp1.worker.travis-ci.org:php-3
https://travis-ci.org/#!/certik/hfsolver/jobs/2532876 ppp1.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2533937 ppp1.worker.travis-ci.org:php-1
https://travis-ci.org/#!/certik/hfsolver/jobs/2542619 ppp1.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2552088 ppp1.worker.travis-ci.org:php-1
https://travis-ci.org/#!/certik/hfsolver/jobs/2632309 ppp1.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/jobs/2632693 ppp1.worker.travis-ci.org:php-1
https://travis-ci.org/#!/certik/hfsolver/jobs/2632798 ppp1.worker.travis-ci.org:php-2
https://travis-ci.org/#!/certik/hfsolver/jobs/2645498 ppp1.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2647667 ppp1.worker.travis-ci.org:php-5

Builds that worked:

https://travis-ci.org/#!/certik/hfsolver/jobs/2685312 ppp2.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2684638 ppp2.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2671106 ppp3.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2685299 ppp4.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2685451 ppp2.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/jobs/2684484 ppp3.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2683882 ppp3.worker.travis-ci.org:php-2
https://travis-ci.org/#!/certik/hfsolver/jobs/2683363 ppp4.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2673000 ppp3.worker.travis-ci.org:php-3
https://travis-ci.org/#!/certik/hfsolver/jobs/2654465 ppp4.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2653859 ppp4.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/jobs/2653549 ppp4.worker.travis-ci.org:php-2

After instrumentation:

Builds that fail:

https://travis-ci.org/#!/certik/hfsolver/builds/2699327 ppp1.worker.travis-ci.org:php-1
https://travis-ci.org/#!/certik/hfsolver/builds/2699331 ppp1.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/builds/2699344 ppp1.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/builds/2699346 ppp1.worker.travis-ci.org:php-3

Builds that work:

https://travis-ci.org/#!/certik/hfsolver/builds/2698791 ppp3.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/jobs/2698841 ppp4.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/builds/2698767 ppp2.worker.travis-ci.org:php-1
https://travis-ci.org/#!/certik/hfsolver/jobs/2698669 ppp4.worker.travis-ci.org:php-3
https://travis-ci.org/#!/certik/hfsolver/jobs/2699069 ppp2.worker.travis-ci.org:php-4
https://travis-ci.org/#!/certik/hfsolver/builds/2699096 ppp4.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/builds/2699281 ppp2.worker.travis-ci.org:php-3
https://travis-ci.org/#!/certik/hfsolver/builds/2699283 ppp4.worker.travis-ci.org:php-3
https://travis-ci.org/#!/certik/hfsolver/builds/2699329 ppp4.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/builds/2699340 ppp2.worker.travis-ci.org:php-1
https://travis-ci.org/#!/certik/hfsolver/builds/2699342 ppp2.worker.travis-ci.org:php-5
https://travis-ci.org/#!/certik/hfsolver/builds/2699353 ppp4.worker.travis-ci.org:php-4

Hardware

ppp1: Intel(R) Core(TM) i7 CPU 920 @ 2.67GHz
ppp2: Intel(R) Core(TM) i7-2600 CPU @ 3.40GHz
ppp3: Intel(R) Core(TM) i7 CPU 920 @ 2.67GHz
ppp4: Intel(R) Core(TM) i7 CPU 950 @ 3.07GHz

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