- 29 Apr, 2018 1 commit
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Francois Gygi committed
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- 28 Apr, 2018 1 commit
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Francois Gygi committed
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- 26 Jan, 2018 1 commit
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Francois Gygi committed
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- 22 Jan, 2018 1 commit
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RSH is implemented as a separate functional (so far). New variables alpha_RSH, beta_RSH and mu_RSH are added. There is still duplicated code with HSEFunctional and PBEFunctional. The InteractionPotential class is removed and ExchangeOperator is modified to implement the interaction potential depending on the parameters alpha_RSH, beta_RSH and mu_RSH. Functionality needs testing for HF and all hybrid functionals.
Francois Gygi committed
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- 15 Nov, 2017 1 commit
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Francois Gygi committed
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- 27 Apr, 2017 1 commit
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git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1926 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
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- 05 Nov, 2013 1 commit
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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
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- 24 Oct, 2013 2 commits
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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 -
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
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- 27 Sep, 2013 15 commits
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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 -
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 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
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- 08 Sep, 2008 1 commit
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git-svn-id: http://qboxcode.org/svn/qb/trunk@644 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
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- 13 Aug, 2008 1 commit
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git-svn-id: http://qboxcode.org/svn/qb/trunk@638 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
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- 19 Oct, 2007 1 commit
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git-svn-id: http://qboxcode.org/svn/qb/trunk@515 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
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- 27 Jun, 2005 1 commit
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git-svn-id: http://qboxcode.org/svn/qb/trunk@414 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
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- 14 Sep, 2004 1 commit
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git-svn-id: http://qboxcode.org/svn/qb/trunk@251 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
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- 21 Nov, 2003 1 commit
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git-svn-id: http://qboxcode.org/svn/qb/trunk@123 cba15fb0-1239-40c8-b417-11db7ca47a34
Francois Gygi committed
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