scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Added support for the C09 GGA Exchange functional 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8012 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
riccardo 2011-07-27 12:38:08 +00:00
parent 6c7d816592
commit c648b33cde
1 changed files with 29 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

31
Modules/funct.f90
View File

@ -136,6 +136,9 @@ module funct
! "wcx" Wu-Cohen igcx =11
! "hse" HSE screened exchange igcx =12
! "rw86" revised PW86 igcx =13
! "pbe" same as PBX, back-comp. igcx =14
! "tpss" same as META, back-comp. igcx =15
! "c09x" Coooper 09 igcx =16
!
! Gradient Correction on Correlation:
! "nogc" none igcc =0 (default)
@ -221,7 +224,7 @@ module funct
! data
integer :: nxc, ncc, ngcx, ngcc, ncnl
parameter (nxc = 8, ncc =11, ngcx =15, ngcc = 10, ncnl=2)
parameter (nxc = 8, ncc =11, ngcx =16, ngcc = 10, ncnl=2)
character (len=4) :: exc, corr
character (len=4) :: gradx, gradc, nonlocc
@ -232,7 +235,7 @@ module funct
'OBW', 'GL' , 'B3LP', 'KZK' /
data gradx / 'NOGX', 'B88', 'GGX', 'PBX', 'RPB', 'HCTH', 'OPTX',&
'META', 'PB0X', 'B3LP','PSX', 'WCX', 'HSE', 'RW86', 'PBE', &
'TPSS' /
'TPSS', 'C09X' /
data gradc / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', 'META',&
'B3LP', 'PSC', 'PBE', 'TPSS' /
@ -329,6 +332,24 @@ CONTAINS
call set_dft_value (inlc,0) !Default
dft_defined = .true.
else if ('VDW-DF2-C09' .EQ. TRIM(dftout) ) then
! Special case vdW-DF2 with C09 exchange
call set_dft_value (iexch, 1)
call set_dft_value (icorr, 4)
call set_dft_value (igcx, 16)
call set_dft_value (igcc, 0)
call set_dft_value (inlc, 2)
dft_defined = .true.
else if ('VDW-DF-C09' .EQ. TRIM(dftout) ) then
! Special case vdW-DF with C09 exchange
call set_dft_value (iexch, 1)
call set_dft_value (icorr, 4)
call set_dft_value (igcx, 16)
call set_dft_value (igcc, 0)
call set_dft_value (inlc, 1)
dft_defined = .true.
else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
! Special case vdW-DF2
call set_dft_value (iexch, 0)
@ -897,6 +918,10 @@ CONTAINS
shortname_ = 'VDW-DF'
else if (iexch_==1.and.icorr_==4.and.igcx_==12.and.igcc_==0.and.inlc_==2) then
shortname_ = 'VDW-DF2'
else if (iexch_==1.and.icorr_==4.and.igcx_==16.and.igcc_==0.and.inlc_==1) then
shortname_ = 'VDW-DF-C09'
else if (iexch_==1.and.icorr_==4.and.igcx_==16.and.igcc_==0.and.inlc_==2) then
shortname_ = 'VDW-DF2-C09'
else
shortname_ = ' '
end if
@ -1280,6 +1305,8 @@ subroutine gcxc (rho, grho, sx, sc, v1x, v2x, v1c, v2c)
endif
elseif (igcx ==13) then ! 'rPW86'
call rPW86 (rho, grho, sx, v1x, v2x)
elseif (igcx ==16) then ! 'C09x'
call c09x (rho, grho, sx, v1x, v2x)
else
sx = 0.0_DP
v1x = 0.0_DP