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New definition of rPW86 functional, where the LDA part has been removed 

from the GGA definition. The inclusion caused some integration errors



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9380 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
riccardo 2012-08-27 11:14:29 +00:00
parent 8e8179d582
commit 11e6ab0b2a
2 changed files with 3 additions and 6 deletions
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3
Modules/funct.f90
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@ -585,9 +585,6 @@ CONTAINS
! No more defaults, the code exit if the dft is not defined
! ----------------------------------------------------------------
if (igcx == 13 .and. iexch > 0 ) &
call errore('set_dft_from_name','revPW86 already contains LDA contribution',iexch)
! Back compatibility - TO BE REMOVED
if (igcx == 14) igcx = 3 ! PBE -> PBX

6
flib/functionals.f90
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@ -513,14 +513,14 @@ subroutine rPW86 (rho, grho, sx, v1x, v2x)
!! Calculation of energy
fs = (1 + a*s_2 + b*s_4 + c*s_6)**(1.d0/15.d0)
sx = Ax * rho**(four_thirds) * fs
sx = Ax * rho**(four_thirds) * (fs -1.0D0)
!! Calculation of the potential
df_ds = (1.d0/(15.d0*fs**(14)))*(2*a*s + 4*b*s_3 + 6*c*s_5)
df_ds = (1.d0/(15.d0*fs**(14.0D0)))*(2*a*s + 4*b*s_3 + 6*c*s_5)
v1x = Ax*(four_thirds)*(rho**(1.d0/3.d0)*fs &
v1x = Ax*(four_thirds)*(rho**(1.d0/3.d0)*(fs -1.0D0) &
-grad_rho/(s_prefactor * rho)*df_ds)
v2x = Ax * df_ds/(s_prefactor*grad_rho)