- 22 Jan, 2014 1 commit
-
-
Conflicts: src/ExchangeOperator.C src/ExchangeOperator.h src/Makefile src/XCOperator.C src/XCPotential.C src/Xc.h src/release.C git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1426 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed
-
- 13 Nov, 2013 2 commits
-
-
change HSE functional to be more similar to PBE0, i.e., the "divergence" correction treats the G=0 component explicitly whereas the G=0 contribution inside the loop is skipped for energy, stress, and wavefunctions (new: also wavefunctions) git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1414 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
change HSE implementation to be more similar to PBE0 in the general kpoint case Conflicts: src/ExchangeOperator.C src/XMLGFPreprocessor.C src/notes src/release.C git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1413 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed
-
- 05 Nov, 2013 2 commits
-
-
The derivative of the enhancement factor Fx(s) in HSE had an incorrect slope because a factor of s was missing. As a consequence the term 1/s Fx(s) was not bounded for s -> 0. Fix derivative of F(s) and H(s), which were lacking the factor s and s^2 respectively. Rename FT to int_pot in ExchangeOperator. git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1406 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
Conflicts: src/ExchangeOperator.C git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1405 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed
-
- 24 Oct, 2013 5 commits
-
-
Although G=0 is not divergent for HSE, the large changes near the origin cause problems in the numerical calculation of the nonlocal exchange energy. To correct this a "divergence" correction analogously to PBE0 is introduced. subtract exp(-rcut^2*G^2)*V(G) to make Fourier transform stable near G=0 set all energy contributions of G=0 in main loop to 0 add divergence correction at the end modifying the PBE0 one appropriately new function in HSEFunctional is used to calculate the scaling of the HSE "divergence" relative to the PBE0 one InteractionPotential.h contains this additional function the integrals ~k^2 are not evaluated because they are of higher order (in PBE0 the potential is ~k^{-2} near G=0, so that the k^2 terms are important, in HSE the potential is ~const. near G=0, so that the k^2 terms do not contribute a lot git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1404 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
replace specific derivative of Coulomb potential by call to derivative of interaction potential where appropriate git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1403 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
XCOperator constructs the appropriate InteractionPotential class change constructor of ExchangeOperator to store the given InteractionPotential ExchangeOperator calls function class instead of function Note: no change in code by operator() overloading git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1402 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
default potential is supposed to be Coulomb, but is not set, i.e. currently it is expected that the Coulomb potential is treated externaly git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1401 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
for stress calculations not only the potential but the derivative is needed as well create class that encapsulates potential and derivative generator function in HSEFunctional to create the new type git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1400 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed
-
- 27 Sep, 2013 20 commits
-
-
replace tg2i factor with int_pot that is set to tg2i for the Coulomb potential or calculated from the defined interaction_potential function git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1387 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
add function pointer parameter to ExchangeOperator class this function is used to evaluate the Fourier transform of the nonlocal potential use "standard" Coulomb potential if void pointer is given git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1386 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
in HSEFunctional define static function that evaluates FT of the erfc(wr)/r potential screening omega must be static, so that this function can use it bugfixes in local xc energy use a instead of (1-a) [a = 1/4] add ec += h line in nonmagnetic correlation energy git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1385 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
"HSE" is allowed xc functional now use Coulomb potential in nonlocal part git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1384 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
check that HSE enhancement factor and its derivatives agree between FLEUR and the QBOX implementation git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1383 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
implement the setxc function and use the HSE exchange and PBE correlation functions to calculate the appropriate xc energy and potential for the HSE functional git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1382 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
add spin-polarized correlation energy from PBE to HSE functional git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1381 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
add non-spin-polarized correlation energy calculation to HSE functional git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1380 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
write helper function that constructs the HSE enhancement factor and combines it with the PBE functional to calculate the local exchange energy and potential git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1379 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
apply correction to reduced gradient to satisfy Lieb-Oxford bound git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1378 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
combine the calculated integrals to the enhancement factor git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1377 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
calculate integrals of exchange hole git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1376 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
implement integral in the limit of large arguments git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1375 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
implement integration of first part of exchange hole move exchange hole constants to global scope of the file, so that they don't have to be defined in every function git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1374 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
transfer implementation from FLEUR use algorithm described in Tseng, Lee, Journal of Hydrology, 205 (1998) 38-51 git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1373 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
transfer the G(s) function from the FLAPW implementation git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1372 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
transfer the function F(s) and H(s) from the FLAPW implementation in fleur git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1371 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
constructor checks consistency of array dimensions and allocates the arrays use in the calculation of the exchange correlation energy include dummy routine for setxc so that code compiles git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1370 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
create header similar to PBE functional git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1369 cba15fb0-1239-40c8-b417-11db7ca47a34
Martin Schlipf committed -
git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1368 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
-
- 31 Jul, 2013 4 commits
-
-
git-svn-id: http://qboxcode.org/svn/qb/tags/rel1_57_12@1357 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed -
git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1356 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed -
git-svn-id: http://qboxcode.org/svn/qb/trunk@1355 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed -
upon change of unit cell git-svn-id: http://qboxcode.org/svn/qb/trunk@1354 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
-
- 24 Jul, 2013 4 commits
-
-
git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1352 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed -
git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1351 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed -
git-svn-id: http://qboxcode.org/svn/qb/trunk@1350 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed -
Needed for variable cell calculations. git-svn-id: http://qboxcode.org/svn/qb/trunk@1349 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
-
- 26 Jun, 2013 2 commits
-
-
git-svn-id: http://qboxcode.org/svn/qb/trunk@1348 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed -
git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1346 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
-