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

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

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

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

Conflicts:
	src/ExchangeOperator.C

git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1405 cba15fb0-1239-40c8-b417-11db7ca47a34

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

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

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

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

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

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

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

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

"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

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

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

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

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

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

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

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

calculate integrals of exchange hole

git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1376 cba15fb0-1239-40c8-b417-11db7ca47a34

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

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

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

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

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

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

create header similar to PBE functional

git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1369 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1368 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/tags/rel1_57_12@1357 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1356 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/trunk@1355 cba15fb0-1239-40c8-b417-11db7ca47a34

upon change of unit cell


git-svn-id: http://qboxcode.org/svn/qb/trunk@1354 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1352 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1351 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/trunk@1350 cba15fb0-1239-40c8-b417-11db7ca47a34

Needed for variable cell calculations.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1349 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/trunk@1348 cba15fb0-1239-40c8-b417-11db7ca47a34

git-svn-id: http://qboxcode.org/svn/qb/branches/rel1_57@1346 cba15fb0-1239-40c8-b417-11db7ca47a34