Commit b1d2efa3 authored by giannozz's avatar giannozz

HCTH ad OPTX special cases clearly wrong. The l;atter was not documented

anyway


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/[email protected] c92efa57-630b-4861-b058-cf58834340f0
parent c6b24ab8
......@@ -288,7 +288,6 @@ CONTAINS
do l = 1, len
dftout (l:l) = capital (dft_(l:l) )
enddo
!
! ----------------------------------------------
! FIRST WE CHECK ALL THE SPECIAL NAMES
......@@ -296,7 +295,6 @@ CONTAINS
! not using function "matches"
! ----------------------------------------------
!
if ( 'REVPBE' .EQ. TRIM(dftout) ) then
! special case : revPBE
call set_dft_value (iexch,1) !Default
......@@ -405,7 +403,7 @@ CONTAINS
! special case : PBC = PW + PBC
call set_dft_value (iexch,1) !Default
call set_dft_value (icorr,4)
call set_dft_value (igcx,0) !Default
call set_dft_value (igcx, 0) !Default
call set_dft_value (igcc, 4)
call set_dft_value (inlc,0) !Default
dft_defined = .true.
......@@ -428,30 +426,21 @@ CONTAINS
call set_dft_value (inlc,0) !Default
dft_defined = .true.
! special case : HCTH already contains LDA exchange and correlation
! special case : HCTH
else if ('HCTH'.EQ. TRIM(dftout)) then
call set_dft_value(iexch,0)
call set_dft_value(icorr,0)
call set_dft_value (igcx, 0) !Default
call set_dft_value (igcc, 0) !Default
call set_dft_value (inlc,0) !Default
dft_defined = .true.
! special case : OPTX already contains LDA exchange
else if ('OPTX'.EQ. TRIM(dftout)) then
call set_dft_value(iexch,0)
call set_dft_value(icorr,0) !Default
call set_dft_value (igcx, 0) !Default
call set_dft_value (igcc, 0) !Default
call set_dft_value(iexch,0) ! contained in hcth
call set_dft_value(icorr,0) ! contained in hcth
call set_dft_value (igcx,5)
call set_dft_value (igcc,5)
call set_dft_value (inlc,0) !Default
dft_defined = .true.
! special case : OLYP = OPTX + LYP
else if ('OLYP'.EQ. TRIM(dftout)) then
call set_dft_value(iexch,0)
call set_dft_value(iexch,0) ! contained in optx
call set_dft_value(icorr,3)
call set_dft_value(igcx,6)
call set_dft_value(igcc,3)
call set_dft_value(igcx, 6)
call set_dft_value(igcc, 3)
call set_dft_value (inlc,0) !Default
dft_defined = .true.
......
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