mirror of https://gitlab.com/QEF/q-e.git
dft index related fixes
This commit is contained in:
fabrizio22
parent
42b285a747
commit
0fbcd3a55e
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@ -80,6 +80,7 @@ MODULE funct
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! "x3lyp" = X3LYP
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! "vwn-rpa" = VWN LDA using vwn1-rpa parametrization
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! "gaupbe"= "sla+pw+gaup+pbc" = Gau-PBE (also "gaup")
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!
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! "vdw-df" ="sla+pw+revx+vdw1" = vdW-DF1
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! "vdw-df2" ="sla+pw+rw86+vdw2" = vdW-DF2
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! "vdw-df-c09" ="sla+pw+c09x+vdw1" = vdW-DF-C09
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@ -383,7 +384,7 @@ CONTAINS
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! turn on vdW-DF2 type interactions for BEEF-vdW
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beefvdw = 2
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END SELECT
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dft_defined = xclib_set_dft_IDs(1,4,40,10,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,43,14,0,0)
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inlc = beefvdw
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! Special case vdW-DF
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CASE( 'VDW-DF' )
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@ -391,67 +392,67 @@ CONTAINS
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inlc = 1
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! Special case vdW-DF2
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CASE( 'VDW-DF2' )
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dft_defined = xclib_set_dft_IDs(1,4,12,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,13,0,0,0)
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inlc = 2
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! Special case vdW-DF3-opt1
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CASE( 'VDW-DF3-OPT1' )
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dft_defined = xclib_set_dft_IDs(1,4,42,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,45,0,0,0)
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inlc = 3
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! Special case vdW-DF3-opt2
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CASE( 'VDW-DF3-OPT2' )
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dft_defined = xclib_set_dft_IDs(1,4,43,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,46,0,0,0)
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inlc = 4
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! Special case vdW-DF-C6
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CASE( 'VDW-DF-C6' )
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dft_defined = xclib_set_dft_IDs(1,4,23,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,26,0,0,0)
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inlc = 5
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! Special case vdW-DF with C09 exchange
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CASE( 'VDW-DF-C09' )
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dft_defined = xclib_set_dft_IDs(1,4,14,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,16,0,0,0)
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inlc = 1
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! Special case vdW-DF2 with C09 exchange
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CASE( 'VDW-DF2-C09' )
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dft_defined = xclib_set_dft_IDs(1,4,14,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,16,0,0,0)
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inlc = 2
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! Special case vdW-DF-obk8, or vdW-DF + optB88
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CASE( 'VDW-DF-OBK8' )
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dft_defined = xclib_set_dft_IDs(1,4,20,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,23,0,0,0)
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inlc = 1
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! Special case vdW-DF-ob86, or vdW-DF + optB86
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CASE( 'VDW-DF-OB86' )
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dft_defined = xclib_set_dft_IDs(1,4,21,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,24,0,0,0)
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inlc = 1
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! Special case vdW-DF2 with B86R
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CASE( 'VDW-DF2-B86R' )
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dft_defined = xclib_set_dft_IDs(1,4,23,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,26,0,0,0)
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inlc = 2
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! Special case vdW-DF-CX
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CASE( 'VDW-DF-CX' )
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dft_defined = xclib_set_dft_IDs(1,4,24,0,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,27,0,0,0)
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inlc = 1
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! Special case vdW-DF-CX0
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CASE( 'VDW-DF-CX0' )
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dft_defined = xclib_set_dft_IDs(6,4,26,0,0,0)
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dft_defined = xclib_set_dft_IDs(6,4,29,0,0,0)
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inlc = 1
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! Special case vdW-DF-CX0P
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CASE( 'VDW-DF-CX0P' )
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dft_defined = xclib_set_dft_IDs(6,4,28,0,0,0)
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dft_defined = xclib_set_dft_IDs(6,4,31,0,0,0)
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inlc = 1
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! Special case vdW-DF2-0
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CASE( 'VDW-DF2-0' )
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dft_defined = xclib_set_dft_IDs(6,4,27,0,0,0)
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dft_defined = xclib_set_dft_IDs(6,4,30,0,0,0)
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inlc = 2
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! Special case vdW-DF2-BR0
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CASE( 'VDW-DF2-BR0' )
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dft_defined = xclib_set_dft_IDs(6,4,35,0,0,0)
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dft_defined = xclib_set_dft_IDs(6,4,38,0,0,0)
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inlc = 2
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! Special case vdW-DF-C090
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CASE( 'VDW-DF-C090' )
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dft_defined = xclib_set_dft_IDs(6,4,37,0,0,0)
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dft_defined = xclib_set_dft_IDs(6,4,40,0,0,0)
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inlc = 1
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! Special case rVV10
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CASE( 'RVV10' )
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dft_defined = xclib_set_dft_IDs(1,4,12,4,0,0)
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dft_defined = xclib_set_dft_IDs(1,4,13,4,0,0)
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inlc = 26
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! Special case rVV10+scan
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CASE( 'RVV10-SCAN' )
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@ -741,19 +742,19 @@ CONTAINS
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!
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IF (iexch==1 .AND. icorr==4 .AND. igcx==4 .AND. igcc==0) THEN
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shortname = 'VDW-DF'
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==24 .AND. igcc==0) THEN
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==27 .AND. igcc==0) THEN
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shortname = 'VDW-DF-CX'
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==26 .AND. igcc==0) THEN
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==29 .AND. igcc==0) THEN
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shortname = 'VDW-DF-CX0'
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==28 .AND. igcc==0) THEN
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==31 .AND. igcc==0) THEN
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shortname = 'VDW-DF-CX0P'
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==14 .AND. igcc==0) THEN
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==16 .AND. igcc==0) THEN
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shortname = 'VDW-DF-C09'
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==21 .AND. igcc==0) THEN
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==24 .AND. igcc==0) THEN
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shortname = 'VDW-DF-OB86'
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==20 .AND. igcc==0) THEN
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==23 .AND. igcc==0) THEN
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shortname = 'VDW-DF-OBK8'
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==37 .AND. igcc==0) THEN
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==40 .AND. igcc==0) THEN
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shortname = 'VDW-DF-C090'
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ELSE
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shortname = xclib_get_dft_short()
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@ -762,17 +763,17 @@ CONTAINS
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!
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ELSEIF (inlc==2) THEN
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!
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IF (iexch==1 .AND. icorr==4 .AND. igcx==40 .AND. igcc==10) THEN
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IF (iexch==1 .AND. icorr==4 .AND. igcx==43 .AND. igcc==14) THEN
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shortname = 'BEEF'
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==12 .AND. igcc==0) THEN
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==13 .AND. igcc==0) THEN
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shortname = 'VDW-DF2'
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==14 .AND. igcc==0) THEN
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==16 .AND. igcc==0) THEN
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shortname = 'VDW-DF2-C09'
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==23 .AND. igcc==0) THEN
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ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==26 .AND. igcc==0) THEN
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shortname = 'VDW-DF2-B86R'
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==27 .AND. igcc==0) THEN
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==30 .AND. igcc==0) THEN
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shortname = 'VDW-DF2-0'
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==35 .AND. igcc==0) THEN
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ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==38 .AND. igcc==0) THEN
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shortname = 'VDW-DF2-BR0'
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ELSE
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shortname = xclib_get_dft_short()
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@ -251,8 +251,8 @@ CONTAINS
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!
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! Back compatibility - TO BE REMOVED
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!
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IF (igcx == 14) igcx = 3 ! PBE -> PBX
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IF (igcc == 9) igcc = 4 ! PBE -> PBC
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IF (igcx == 13) igcx = 3 ! PBE -> PBX
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IF (igcc == 8) igcc = 4 ! PBE -> PBC
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!
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IF (igcx == 6) CALL xclib_infomsg( 'set_dft_from_name', 'OPTX untested! please test' )
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!
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@ -10,19 +10,26 @@ MODULE qe_dft_list
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!-----------------------------------------------------------------------------------
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!! Contains the list of functionals available in QE, both single terms (family+type)
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!! and combinations.
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!! Extra parameters of QE functionals are set in 'xclib_set_auxiliary_flag' and
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!! subsequent routines
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!
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! NOTE: when a dft term slot is filled with 'xxxx' it means that the term
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! is included in one of the full dft combinations available, but it cannot
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! be used by itself.
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!
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USE dft_setting_params, ONLY: notset
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SAVE
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!
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! -- single DFT terms (family-type)
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INTEGER, PARAMETER :: nxc=8, ncc=10, ngcx=43, ngcc=10, nmeta=6
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INTEGER, PARAMETER :: nxc=10, ncc=14, ngcx=46, ngcc=14, nmeta=6
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CHARACTER(LEN=4) :: dft_LDAx_name(0:nxc), dft_LDAc_name(0:ncc), &
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dft_GGAx_name(0:ngcx), dft_GGAc_name(0:ngcc), &
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dft_MGGA_name(0:nmeta)
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dft_MGGA_name(0:nmeta)
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CHARACTER(LEN=150) :: dft_LDAx_ref(0:nxc), dft_LDAc_ref(0:ncc), &
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dft_GGAx_ref(0:ngcx), dft_GGAc_ref(0:ngcc), &
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dft_MGGA_ref(0:nmeta)
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!
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! -- total DFTs
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INTEGER, PARAMETER :: n_dft = 41
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@ -49,25 +56,36 @@ MODULE qe_dft_list
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!
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DATA dft_LDAx_name(4) / 'OEP' /
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DATA dft_LDAx_ref(4) / '[Optimized Effective Potential]' /
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!
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!
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DATA dft_LDAx_name(5) / 'HF' /
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DATA dft_LDAx_ref(5) / '[Hartree-Fock]' /
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!
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! (Slater*0.75+HF*0.25) for PBE0 and vdW-DF-cx0 and vdW-DF2-0 etc
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DATA dft_LDAx_name(6) / 'PB0X' /
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DATA dft_LDAx_ref(6) / 'J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)' /
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!
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! B3LYP(Slater*0.80+HF*0.20)
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DATA dft_LDAx_name(7) / 'B3LP' /
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DATA dft_LDAx_ref(7) / 'P.J.Stephens, F.J.Devlin, C.F.Chabalowski, M.J.Frisch, &
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&J.Phys.Chem 98, 11623 (1994)' /
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!
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! Finite-size corrections
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DATA dft_LDAx_name(8) / 'KZK' /
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DATA dft_LDAx_ref(8) / 'H.Kwee, S. Zhang, H. Krakauer, PRL 100, 126404 (2008)' /
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!
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! X3LYP - LDA
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DATA dft_GGAx_name(9) / 'xxxx' /
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DATA dft_GGAx_ref(9) / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
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!
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! KLI
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DATA dft_GGAx_name(10) / 'xxxx' /
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DATA dft_GGAx_ref(10) / 'KLI aproximation for exx - currently not implemented' /
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!
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!
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! ---- LDA correlation ----
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!
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!
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DATA dft_LDAc_name(0) / 'NOX' /
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DATA dft_LDAc_name(0) / 'NOC' /
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DATA dft_LDAc_ref(0) / 'No LDA correlation.' /
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!
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DATA dft_LDAc_name(1) / 'PZ' /
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@ -100,6 +118,19 @@ MODULE qe_dft_list
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DATA dft_LDAc_name(10) / 'KZK' /
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DATA dft_LDAc_ref(10) / 'H.Kwee, S. Zhang, H. Krakauer, PRL 100, 126404 (2008)' /
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!
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DATA dft_LDAc_name(11) / 'xxxx' /
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DATA dft_LDAc_ref(11) / 'vwn1_rpa' /
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!
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DATA dft_LDAc_name(12) / 'B3LP' /
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DATA dft_LDAc_ref(12) / 'P.J.Stephens, F.J.Devlin, C.F.Chabalowski, M.J.Frisch, &
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&J.Phys.Chem 98, 11623 (1994)' /
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!
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DATA dft_LDAc_name(13) / 'xxxx' /
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DATA dft_LDAc_ref(13) / 'B3LYP-V1R' /
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!
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DATA dft_LDAc_name(14) / 'xxxx' /
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DATA dft_LDAc_ref(14) / 'X3LYP' /
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!
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!
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! ---- GGA exchange ----
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!
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@ -116,7 +147,7 @@ MODULE qe_dft_list
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DATA dft_GGAx_name(3) / 'PBX' /
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DATA dft_GGAx_ref(3) / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
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!
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DATA dft_GGAx_name(4) / 'RPB' /
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DATA dft_GGAx_name(4) / 'REVX' /
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DATA dft_GGAx_ref(4) / 'Zhang and Yang, PRL 80, 890 (1998)' /
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!
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DATA dft_GGAx_name(5) / 'HCTH' /
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@ -125,158 +156,202 @@ MODULE qe_dft_list
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DATA dft_GGAx_name(6) / 'OPTX' /
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DATA dft_GGAx_ref(6) / 'Handy et al, JCP 116, 5411 (2002)' /
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!
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DATA dft_GGAx_name(7) / 'PB0X' /
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DATA dft_GGAx_ref(7) / 'J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)' /
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DATA dft_GGAx_name(7) / 'void' /
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DATA dft_GGAx_ref(7) / 'void' /
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!
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DATA dft_GGAx_name(8) / 'B3LP' /
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DATA dft_GGAx_ref(8) / 'P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch, &
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DATA dft_GGAx_name(8) / 'PB0X' /
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DATA dft_GGAx_ref(8) / 'J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)' /
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!
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DATA dft_GGAx_name(9) / 'B3LP' /
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DATA dft_GGAx_ref(9) / 'P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch, &
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&J.Phys.Chem 98, 11623 (1994)' /
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!
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DATA dft_GGAx_name(9) / 'PSX' /
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DATA dft_GGAx_ref(9) / 'J.P. Perdew et al., PRL 100, 136406 (2008)' /
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DATA dft_GGAx_name(10) / 'PSX' /
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DATA dft_GGAx_ref(10) / 'J.P. Perdew et al., PRL 100, 136406 (2008)' /
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!
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DATA dft_GGAx_name(10) / 'WCX' /
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DATA dft_GGAx_ref(10) / 'Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)' /
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DATA dft_GGAx_name(11) / 'WCX' /
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DATA dft_GGAx_ref(11) / 'Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)' /
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!
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DATA dft_GGAx_name(11) / 'HSE' /
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DATA dft_GGAx_ref(11) / 'Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 8207 (2003), &
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DATA dft_GGAx_name(12) / 'HSE' /
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DATA dft_GGAx_ref(12) / 'Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 8207 (2003), &
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&Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 124, 219906 (2006)' /
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!
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DATA dft_GGAx_name(12) / 'RW86' /
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DATA dft_GGAx_ref(12) / 'Eamonn D. Murray et al, J. Chem. Theory Comput. 5, 2754 (2009)' /
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DATA dft_GGAx_name(13) / 'RW86' /
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DATA dft_GGAx_ref(13) / 'Eamonn D. Murray et al, J. Chem. Theory Comput. 5, 2754 (2009)' /
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!
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DATA dft_GGAx_name(13) / 'PBE' /
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DATA dft_GGAx_ref(13) / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
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DATA dft_GGAx_name(14) / 'PBE' /
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DATA dft_GGAx_ref(14) / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
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!
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DATA dft_GGAx_name(14) / 'C09X' /
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DATA dft_GGAx_ref(14) / 'V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)' /
|
||||
DATA dft_GGAx_name(15) / 'xxxx' /
|
||||
DATA dft_GGAx_ref(15) / 'void' /
|
||||
!
|
||||
DATA dft_GGAx_name(15) / 'SOX' /
|
||||
DATA dft_GGAx_ref(15) / 'Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008)' /
|
||||
DATA dft_GGAx_name(16) / 'C09X' /
|
||||
DATA dft_GGAx_ref(16) / 'V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)' /
|
||||
!
|
||||
DATA dft_GGAx_name(16) / 'Q2DX' /
|
||||
DATA dft_GGAx_ref(16) / 'L. Chiodo et al., PRL 108, 126402 (2012)' /
|
||||
DATA dft_GGAx_name(17) / 'SOX' /
|
||||
DATA dft_GGAx_ref(17) / 'Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008)' /
|
||||
!
|
||||
DATA dft_GGAx_name(17) / 'GAUP' /
|
||||
DATA dft_GGAx_ref(17) / 'J.-W. Song, K. Yamashita, K. Hirao JCP 135, 071103 (2011)' /
|
||||
DATA dft_GGAx_name(18) / 'xxxx' /
|
||||
DATA dft_GGAx_ref(18) / 'void' /
|
||||
!
|
||||
DATA dft_GGAx_name(18) / 'PW86' /
|
||||
DATA dft_GGAx_ref(18) / 'J.P.Perdew, PRB 33, 8800 (1986)' /
|
||||
DATA dft_GGAx_name(19) / 'Q2DX' /
|
||||
DATA dft_GGAx_ref(19) / 'L. Chiodo et al., PRL 108, 126402 (2012)' /
|
||||
!
|
||||
DATA dft_GGAx_name(19) / 'B86B' /
|
||||
DATA dft_GGAx_ref(19) / 'A.D.Becke, J.Chem.Phys. 85, 7184 (1986)' /
|
||||
DATA dft_GGAx_name(20) / 'GAUP' /
|
||||
DATA dft_GGAx_ref(20) / 'J.-W. Song, K. Yamashita, K. Hirao, JCP 135, 071103 (2011)' /
|
||||
!
|
||||
DATA dft_GGAx_name(20) / 'OBK8' /
|
||||
DATA dft_GGAx_ref(20) / 'Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)' /
|
||||
DATA dft_GGAx_name(21) / 'PW86' /
|
||||
DATA dft_GGAx_ref(21) / 'J.P.Perdew, PRB 33, 8800 (1986)' /
|
||||
!
|
||||
DATA dft_GGAx_name(21) / 'OB86' /
|
||||
DATA dft_GGAx_ref(21) / 'Klimes, Bowler, Michaelides, PRB 83, 195131 (2011)' /
|
||||
DATA dft_GGAx_name(22) / 'B86B' /
|
||||
DATA dft_GGAx_ref(22) / 'A.D.Becke, J.Chem.Phys. 85, 7184 (1986)' /
|
||||
!
|
||||
DATA dft_GGAx_name(22) / 'EVX' /
|
||||
DATA dft_GGAx_ref(22) / 'Engel-Vosko, Phys. Rev. B 47, 13164 (1993)' /
|
||||
DATA dft_GGAx_name(23) / 'OBK8' /
|
||||
DATA dft_GGAx_ref(23) / 'Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)' /
|
||||
!
|
||||
DATA dft_GGAx_name(23) / 'B86R' /
|
||||
DATA dft_GGAx_ref(23) / 'I. Hamada, Phys. Rev. B 89, 121103(R) (2014)' /
|
||||
DATA dft_GGAx_name(24) / 'OB86' /
|
||||
DATA dft_GGAx_ref(24) / 'Klimes, Bowler, Michaelides, PRB 83, 195131 (2011)' /
|
||||
!
|
||||
DATA dft_GGAx_name(24) / 'CX13' /
|
||||
DATA dft_GGAx_ref(24) / 'K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)' /
|
||||
DATA dft_GGAx_name(25) / 'EVX' /
|
||||
DATA dft_GGAx_ref(25) / 'Engel-Vosko, Phys. Rev. B 47, 13164 (1993)' /
|
||||
!
|
||||
DATA dft_GGAx_name(25) / 'X3LP' /
|
||||
DATA dft_GGAx_ref(25) / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
|
||||
DATA dft_GGAx_name(26) / 'B86R' /
|
||||
DATA dft_GGAx_ref(26) / 'I. Hamada, Phys. Rev. B 89, 121103(R) (2014)' /
|
||||
!
|
||||
DATA dft_GGAx_name(26) / 'CX0' /
|
||||
DATA dft_GGAx_ref(26) / 'K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton &
|
||||
DATA dft_GGAx_name(27) / 'CX13' /
|
||||
DATA dft_GGAx_ref(27) / 'K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)' /
|
||||
!
|
||||
DATA dft_GGAx_name(28) / 'X3LP' /
|
||||
DATA dft_GGAx_ref(28) / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
|
||||
!
|
||||
DATA dft_GGAx_name(29) / 'CX0' /
|
||||
DATA dft_GGAx_ref(29) / 'K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton &
|
||||
&and P. Hyldgaard, J. Chem. Phys. 146, 234106 (2017)' /
|
||||
!
|
||||
DATA dft_GGAx_name(27) / 'R860' /
|
||||
DATA dft_GGAx_ref(27) / '' /
|
||||
! rPW86+HF/4 (rw86-0) - (for DF0)
|
||||
DATA dft_GGAx_name(30) / 'R860' /
|
||||
DATA dft_GGAx_ref(30) / 'rPW86+HF/4 (rw86-0) - no ref. available' /
|
||||
!
|
||||
DATA dft_GGAx_name(28) / 'CX0P' /
|
||||
DATA dft_GGAx_ref(28) / 'Y. Jiao, E. Schröder and P. Hyldgaard, &
|
||||
! vdW-DF-cx+HF/5 (cx13-0p)
|
||||
DATA dft_GGAx_name(31) / 'CX0P' /
|
||||
DATA dft_GGAx_ref(31) / 'Y. Jiao, E. Schröder and P. Hyldgaard, &
|
||||
&J. Chem. Phys. 148, 194115 (2018)' /
|
||||
!
|
||||
DATA dft_GGAx_name(29) / 'AHCX' /
|
||||
DATA dft_GGAx_ref(29) / '' /
|
||||
! vdW-DF-cx based not yet in use - reserved PH
|
||||
DATA dft_GGAx_name(32) / 'AHCX' /
|
||||
DATA dft_GGAx_ref(32) / 'vdW-DF-cx based not yet in use' /
|
||||
!
|
||||
DATA dft_GGAx_name(30) / 'AHF2' /
|
||||
DATA dft_GGAx_ref(30) / '' /
|
||||
! vdW-DF2 based not yet in use - reserved PH
|
||||
DATA dft_GGAx_name(33) / 'AHF2' /
|
||||
DATA dft_GGAx_ref(33) / 'vdW-DF2 based not yet in use' /
|
||||
!
|
||||
DATA dft_GGAx_name(31) / 'AHPB' /
|
||||
DATA dft_GGAx_ref(31) / '' /
|
||||
! PBE based not yet in use - reserved PH
|
||||
DATA dft_GGAx_name(34) / 'AHPB' /
|
||||
DATA dft_GGAx_ref(34) / 'PBE based not yet in use' /
|
||||
!
|
||||
DATA dft_GGAx_name(32) / 'AHPS' /
|
||||
DATA dft_GGAx_ref(32) / '' /
|
||||
DATA dft_GGAx_name(35) / 'AHPS' /
|
||||
DATA dft_GGAx_ref(35) / 'PBE-sol based not yet in use' /
|
||||
!
|
||||
DATA dft_GGAx_name(33) / 'CX14' /
|
||||
DATA dft_GGAx_ref(33) / '' /
|
||||
! Exporations - reserved PH
|
||||
DATA dft_GGAx_name(36) / 'CX14' /
|
||||
DATA dft_GGAx_ref(36) / 'no ref. available' /
|
||||
!
|
||||
DATA dft_GGAx_name(34) / 'CX15' /
|
||||
DATA dft_GGAx_ref(34) / '' /
|
||||
! Exporations - reserved PH
|
||||
DATA dft_GGAx_name(37) / 'CX15' /
|
||||
DATA dft_GGAx_ref(37) / 'no ref. available' /
|
||||
!
|
||||
DATA dft_GGAx_name(35) / 'BR0' /
|
||||
DATA dft_GGAx_ref(35) / '' /
|
||||
! vdW-DF2-b86r+HF/4 (b86r-0)
|
||||
DATA dft_GGAx_name(38) / 'BR0' /
|
||||
DATA dft_GGAx_ref(38) / 'vdW-DF2-b86r+HF/4 (b86r-0) - no ref. available' /
|
||||
!
|
||||
DATA dft_GGAx_name(36) / 'CX16' /
|
||||
DATA dft_GGAx_ref(36) / '' /
|
||||
! Exporations - reserved PH
|
||||
DATA dft_GGAx_name(39) / 'CX16' /
|
||||
DATA dft_GGAx_ref(39) / 'no ref. available' /
|
||||
!
|
||||
DATA dft_GGAx_name(37) / 'C090' /
|
||||
DATA dft_GGAx_ref(37) / '' /
|
||||
! vdW-DF-c09+HF/4 (c09-0)
|
||||
DATA dft_GGAx_name(40) / 'C090' /
|
||||
DATA dft_GGAx_ref(40) / 'vdW-DF-c09+HF/4 (c09-0) - no ref. available' /
|
||||
!
|
||||
DATA dft_GGAx_name(38) / 'B86X' /
|
||||
DATA dft_GGAx_ref(38) / '[B86B exchange * 0.75]' /
|
||||
DATA dft_GGAx_name(41) / 'B86X' /
|
||||
DATA dft_GGAx_ref(41) / '[B86B exchange * 0.75]' /
|
||||
!
|
||||
DATA dft_GGAx_name(39) / 'B88X' /
|
||||
DATA dft_GGAx_ref(39) / '[Becke88 exchange * 0.50]' /
|
||||
DATA dft_GGAx_name(42) / 'B88X' /
|
||||
DATA dft_GGAx_ref(42) / '[Becke88 exchange * 0.50]' /
|
||||
!
|
||||
DATA dft_GGAx_name(40) / 'BEEX' /
|
||||
DATA dft_GGAx_ref(40) / '' /
|
||||
DATA dft_GGAx_name(43) / 'BEEX' /
|
||||
DATA dft_GGAx_ref(43) / 'BEE exchange' /
|
||||
!
|
||||
DATA dft_GGAx_name(41) / 'HHNX' /
|
||||
DATA dft_GGAx_ref(41) / 'Hammer-Hansen-Norskov' /
|
||||
DATA dft_GGAx_name(44) / 'HHNX' /
|
||||
DATA dft_GGAx_ref(44) / 'Hammer-Hansen-Norskov' /
|
||||
!
|
||||
DATA dft_GGAx_name(42) / 'W31X' /
|
||||
DATA dft_GGAx_ref(42) / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' /
|
||||
! vdW-DF3-opt1 exchange
|
||||
DATA dft_GGAx_name(45) / 'W31X' /
|
||||
DATA dft_GGAx_ref(45) / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' /
|
||||
!
|
||||
DATA dft_GGAx_name(43) / 'W32X' /
|
||||
DATA dft_GGAx_ref(43) / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' /
|
||||
! vdW-DF3-opt2 exchange
|
||||
DATA dft_GGAx_name(46) / 'W32X' /
|
||||
DATA dft_GGAx_ref(46) / 'D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)' /
|
||||
!
|
||||
!
|
||||
! ---- GGA correlation ----
|
||||
!
|
||||
!
|
||||
DATA dft_GGAc_name(0) / 'NOGC' /
|
||||
DATA dft_GGAc_ref(0) / 'No GGA correlation.' /
|
||||
DATA dft_GGAc_ref(0) / 'No GGA correlation - default' /
|
||||
!
|
||||
! Perdew86
|
||||
DATA dft_GGAc_name(1) / 'P86' /
|
||||
DATA dft_GGAc_ref(1) / 'J.P.Perdew, PRB 33, 8822 (1986)' /
|
||||
!
|
||||
! Perdew-Wang 91 corr.
|
||||
DATA dft_GGAc_name(2) / 'GGC' /
|
||||
DATA dft_GGAc_ref(2) / 'J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)' /
|
||||
!
|
||||
! Lee-Yang-Parr
|
||||
DATA dft_GGAc_name(3) / 'BLYP' /
|
||||
DATA dft_GGAc_ref(3) / 'C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)' /
|
||||
!
|
||||
! Perdew-Burke-Ernzenhof corr.
|
||||
DATA dft_GGAc_name(4) / 'PBC' /
|
||||
DATA dft_GGAc_ref(4) / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
|
||||
!
|
||||
! Cambridge corr, Handy et al.
|
||||
DATA dft_GGAc_name(5) / 'HCTH' /
|
||||
DATA dft_GGAc_ref(5) / 'Handy et al, JCP 109, 6264 (1998)' /
|
||||
!
|
||||
DATA dft_GGAc_name(6) / 'B3LP' /
|
||||
DATA dft_GGAc_ref(6) / 'P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch, &
|
||||
DATA dft_GGAc_name(6) / 'xxxx' /
|
||||
DATA dft_GGAc_ref(6) / 'void' /
|
||||
!
|
||||
! B3LYP (Lee-Yang-Parr*0.81)
|
||||
DATA dft_GGAc_name(7) / 'B3LP' /
|
||||
DATA dft_GGAc_ref(7) / 'P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch, &
|
||||
&J.Phys.Chem 98, 11623 (1994)' /
|
||||
!
|
||||
DATA dft_GGAc_name(7) / 'PSC' /
|
||||
DATA dft_GGAc_ref(7) / 'J.P. Perdew et al., PRL 100, 136406 (2008)' /
|
||||
! PBEsol corr
|
||||
DATA dft_GGAc_name(8) / 'PSC' /
|
||||
DATA dft_GGAc_ref(8) / 'J.P. Perdew et al., PRL 100, 136406 (2008)' /
|
||||
!
|
||||
DATA dft_GGAc_name(8) / 'PBE' /
|
||||
DATA dft_GGAc_ref(8) / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
|
||||
! same as PBX, back-compatibility
|
||||
DATA dft_GGAc_name(9) / 'PBE' /
|
||||
DATA dft_GGAc_ref(9) / 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' /
|
||||
!
|
||||
DATA dft_GGAc_name(9) / 'Q2DC' /
|
||||
DATA dft_GGAc_ref(9) / 'L. Chiodo et al., PRL 108, 126402 (2012)' /
|
||||
DATA dft_GGAc_name(10) / 'void' /
|
||||
DATA dft_GGAc_ref(10) / 'void' /
|
||||
!
|
||||
DATA dft_GGAc_name(10) / 'BEEC' /
|
||||
DATA dft_GGAc_ref(10) / '' /
|
||||
DATA dft_GGAc_name(11) / 'void' /
|
||||
DATA dft_GGAc_ref(11) / 'void' /
|
||||
!
|
||||
! Q2D correlation grad corr.
|
||||
DATA dft_GGAc_name(12) / 'Q2DC' /
|
||||
DATA dft_GGAc_ref(12) / 'L. Chiodo et al., PRL 108, 126402 (2012)' /
|
||||
!
|
||||
! X3LYP (Lee-Yang-Parr*0.871)
|
||||
DATA dft_GGAc_name(13) / 'X3LC' /
|
||||
DATA dft_GGAc_ref(13) / 'X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)' /
|
||||
!
|
||||
! BEE correlation
|
||||
DATA dft_GGAc_name(14) / 'BEEC' /
|
||||
DATA dft_GGAc_ref(14) / 'BEEF correlation' /
|
||||
!
|
||||
!
|
||||
! ---- MGGA (exchange+correlation) ----
|
||||
|
|
@ -285,171 +360,175 @@ MODULE qe_dft_list
|
|||
DATA dft_MGGA_name(0) / 'NONE' /
|
||||
DATA dft_MGGA_ref(0) / 'No mGGA exchange.' /
|
||||
!
|
||||
! TPSS Meta-GGA
|
||||
DATA dft_MGGA_name(1) / 'TPSS' /
|
||||
DATA dft_MGGA_ref(1) / 'J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria, PRL 91, 146401 (2003)' /
|
||||
!
|
||||
! M06L Meta-GGA
|
||||
DATA dft_MGGA_name(2) / 'M06L' /
|
||||
DATA dft_MGGA_ref(2) / 'Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006)' /
|
||||
!
|
||||
! TB09 Meta-GGA
|
||||
DATA dft_MGGA_name(3) / 'TB09' /
|
||||
DATA dft_MGGA_ref(3) / 'F Tran and P Blaha, Phys.Rev.Lett. 102, 226401 (2009)' /
|
||||
DATA dft_MGGA_ref(3) / 'F. Tran and P. Blaha, Phys.Rev.Lett. 102, 226401 (2009) - Libxc needed' /
|
||||
!
|
||||
DATA dft_MGGA_name(4) / 'META' /
|
||||
DATA dft_MGGA_ref(4) / '' /
|
||||
DATA dft_MGGA_ref(4) / 'activate MGGA even without MGGA-XC' /
|
||||
!
|
||||
! SCAN Meta-GGA
|
||||
DATA dft_MGGA_name(5) / 'SCAN' /
|
||||
DATA dft_MGGA_ref(5) / 'J Sun, A Ruzsinszky and J Perdew, PRL 115, 36402 (2015)' /
|
||||
DATA dft_MGGA_ref(5) / 'J Sun, A Ruzsinszky and J Perdew, PRL 115, 36402 (2015) - Libxc needed' /
|
||||
!
|
||||
! SCAN0 Meta-GGA
|
||||
DATA dft_MGGA_name(6) / 'SCA0' /
|
||||
DATA dft_MGGA_ref(6) / 'K Hui and J-D. Chai, JCP 144, 44114 (2016)' /
|
||||
!
|
||||
!
|
||||
! ---- Full DFTs ----
|
||||
!
|
||||
!
|
||||
DATA dft_name(1) / 'PZ' /
|
||||
DATA dft_name2(1) / 'LDA' /
|
||||
DATA dft_IDs(1,1:6) / 1,1,0,0,0,0 /
|
||||
DATA dft_IDs(1,1:6) / 1,1,0,0,0,0 / ! sla+pz
|
||||
DATA dft_descr(1) / 'Perdew-Zunger LDA' /
|
||||
!
|
||||
DATA dft_name(2) / 'PW' /
|
||||
DATA dft_name2(2) / 'none' /
|
||||
DATA dft_IDs(2,1:6) / 1,4,0,0,0,0 /
|
||||
DATA dft_IDs(2,1:6) / 1,4,0,0,0,0 / ! sla+pw
|
||||
DATA dft_descr(2) / 'LDA with PW correlation' /
|
||||
!
|
||||
DATA dft_name(3) / 'VWN-RPA' /
|
||||
DATA dft_name2(3) / 'none' /
|
||||
DATA dft_IDs(3,1:6) / 1,11,0,0,0,0 /
|
||||
DATA dft_IDs(3,1:6) / 1,11,0,0,0,0 / ! sla+xxxx[vwn1_rpa]
|
||||
DATA dft_descr(3) / 'VWN LDA using vwn1-rpa parametrization' /
|
||||
!
|
||||
DATA dft_name(4) / 'OEP' /
|
||||
DATA dft_name2(4) / 'none' /
|
||||
DATA dft_IDs(4,1:6) / 4,0,0,0,0,0 /
|
||||
DATA dft_IDs(4,1:6) / 4,0,0,0,0,0 / ! oep
|
||||
DATA dft_descr(4) / 'Optimized Effective Potential. No GC part, no corr. by default' /
|
||||
!
|
||||
DATA dft_name(5) / 'KLI' /
|
||||
DATA dft_name2(5) / 'none' /
|
||||
DATA dft_IDs(5,1:6) / 10,0,0,0,0,0 /
|
||||
DATA dft_descr(5) / 'KLI - unavailable' /
|
||||
DATA dft_IDs(5,1:6) / 10,0,0,0,0,0 / ! kli
|
||||
DATA dft_descr(5) / 'KLI - currently not implemented' /
|
||||
!
|
||||
DATA dft_name(6) / 'HF' /
|
||||
DATA dft_name2(6) / 'none' /
|
||||
DATA dft_IDs(6,1:6) / 5,0,0,0,0,0 /
|
||||
DATA dft_IDs(6,1:6) / 5,0,0,0,0,0 / ! hf
|
||||
DATA dft_descr(6) / 'HF no GC part (nor LDA...) and no correlation by default' /
|
||||
!
|
||||
DATA dft_name(7) / 'PBE' /
|
||||
DATA dft_name2(7) / 'none' /
|
||||
DATA dft_IDs(7,1:6) / 1,4,3,4,0,0 /
|
||||
DATA dft_IDs(7,1:6) / 1,4,3,4,0,0 / ! sla+pw+pbx+pbc
|
||||
DATA dft_descr(7) / 'Perdew-Burke-Ernzerhof GGA' /
|
||||
!
|
||||
DATA dft_name(8) / 'B88' /
|
||||
DATA dft_name2(8) / 'none' /
|
||||
DATA dft_IDs(8,1:6) / 1,1,1,0,0,0 /
|
||||
DATA dft_descr(8) / 'B88' /
|
||||
DATA dft_IDs(8,1:6) / 1,1,1,0,0,0 / ! sla+pz+b88
|
||||
DATA dft_descr(8) / 'Becke88 (beta=0.0042)' /
|
||||
!
|
||||
DATA dft_name(9) / 'BP' /
|
||||
DATA dft_name2(9) / 'none' /
|
||||
DATA dft_IDs(9,1:6) / 1,1,1,1,0,0 /
|
||||
DATA dft_IDs(9,1:6) / 1,1,1,1,0,0 / ! sla+pz+b88+p86
|
||||
DATA dft_descr(9) / 'Becke-Perdew grad.corr.' /
|
||||
!----
|
||||
DATA dft_name(10) / 'PW91' /
|
||||
DATA dft_name2(10) / 'none' /
|
||||
DATA dft_IDs(10,1:6) / 1,4,2,2,0,0 /
|
||||
DATA dft_IDs(10,1:6) / 1,4,2,2,0,0 / ! sla+pw+ggx+ggc
|
||||
DATA dft_descr(10) / 'PW91 (aka GGA)' /
|
||||
!
|
||||
DATA dft_name(11) / 'REVPBE' /
|
||||
DATA dft_name2(11) / 'none' /
|
||||
DATA dft_IDs(11,1:6) / 1,4,4,4,0,0 /
|
||||
DATA dft_IDs(11,1:6) / 1,4,4,4,0,0 / ! sla+pw+revx+pbc
|
||||
DATA dft_descr(11) / 'revPBE (Zhang-Yang)' /
|
||||
!
|
||||
DATA dft_name(12) / 'PBESOL' /
|
||||
DATA dft_name2(12) / 'none' /
|
||||
DATA dft_IDs(12,1:6) / 1,4,9,7,0,0 /
|
||||
DATA dft_IDs(12,1:6) / 1,4,10,8,0,0 / ! sla+pw+psx+psc
|
||||
DATA dft_descr(12) / 'PBEsol' /
|
||||
!
|
||||
DATA dft_name(13) / 'BLYP' /
|
||||
DATA dft_name2(13) / 'none' /
|
||||
DATA dft_IDs(13,1:6) / 1,3,1,3,0,0 /
|
||||
DATA dft_IDs(13,1:6) / 1,3,1,3,0,0 / ! sla+lyp+b88+blyp
|
||||
DATA dft_descr(13) / 'Becke-Lee-Yang-Parr LDA+GGA' /
|
||||
!
|
||||
DATA dft_name(14) / 'OPTBK88' /
|
||||
DATA dft_name2(14) / 'none' /
|
||||
DATA dft_IDs(14,1:6) / 1,4,20,1,0,0 /
|
||||
DATA dft_IDs(14,1:6) / 1,4,23,1,0,0 / ! sla+pw+obk8+p86
|
||||
DATA dft_descr(14) / 'optB88' /
|
||||
!
|
||||
DATA dft_name(15) / 'OPTB86B' /
|
||||
DATA dft_name2(15) / 'none' /
|
||||
DATA dft_IDs(15,1:6) / 1,4,21,1,0,0 /
|
||||
DATA dft_IDs(15,1:6) / 1,4,24,1,0,0 / ! sla+pw+ob86+p86
|
||||
DATA dft_descr(15) / 'optB86' /
|
||||
!
|
||||
DATA dft_name(16) / 'PBC' /
|
||||
DATA dft_name2(16) / 'none' /
|
||||
DATA dft_IDs(16,1:6) / 1,4,0,4,0,0 /
|
||||
DATA dft_IDs(16,1:6) / 1,4,0,4,0,0 / ! sla+pw+pbc
|
||||
DATA dft_descr(16) / 'PBC = PW + PBC' /
|
||||
!
|
||||
DATA dft_name(17) / 'HCTH' /
|
||||
DATA dft_name2(17) / 'none' /
|
||||
DATA dft_IDs(17,1:6) / 0,0,5,5,0,0 /
|
||||
DATA dft_IDs(17,1:6) / 0,0,5,5,0,0 / ! nox+noc+hcth+hcth
|
||||
DATA dft_descr(17) / 'HCTH/120' /
|
||||
!
|
||||
DATA dft_name(18) / 'OLYP' /
|
||||
DATA dft_name2(18) / 'none' /
|
||||
DATA dft_IDs(18,1:6) / 0,3,6,3,0,0 /
|
||||
DATA dft_IDs(18,1:6) / 0,3,6,3,0,0 / ! nox+lyp+optx+blyp
|
||||
DATA dft_descr(18) / 'OLYP = OPTX + LYP' /
|
||||
!
|
||||
DATA dft_name(19) / 'WC' /
|
||||
DATA dft_name2(19) / 'none' /
|
||||
DATA dft_IDs(19,1:6) / 1,4,10,4,0,0 /
|
||||
DATA dft_IDs(19,1:6) / 1,4,11,4,0,0 / ! sla+pw+wcx+pbc
|
||||
DATA dft_descr(19) / 'Wu-Cohen' /
|
||||
!
|
||||
DATA dft_name(20) / 'PW86PBE' /
|
||||
DATA dft_name2(20) / 'none' /
|
||||
DATA dft_IDs(20,1:6) / 1,4,19,4,0,0 /
|
||||
DATA dft_IDs(20,1:6) / 1,4,21,4,0,0 / ! sla+pw+pw86+pbc
|
||||
DATA dft_descr(20) / 'PW86 exchange + PBE correlation' /
|
||||
!
|
||||
DATA dft_name(21) / 'B86BPBE' /
|
||||
DATA dft_name2(21) / 'none' /
|
||||
DATA dft_IDs(21,1:6) / 1,4,22,4,0,0 /
|
||||
DATA dft_IDs(21,1:6) / 1,4,22,4,0,0 / ! sla+pw+b86b+pbc
|
||||
DATA dft_descr(21) / 'B86b exchange + PBE correlation' /
|
||||
!
|
||||
DATA dft_name(22) / 'PBEQ2D' /
|
||||
DATA dft_name2(22) / 'Q2D' /
|
||||
DATA dft_IDs(22,1:6) / 1,4,16,9,0,0 /
|
||||
DATA dft_IDs(22,1:6) / 1,4,19,12,0,0 / ! sla+pw+q2dx+q2dc
|
||||
DATA dft_descr(22) / 'PBEQ2D' /
|
||||
!
|
||||
DATA dft_name(23) / 'SOGGA' /
|
||||
DATA dft_name2(23) / 'none' /
|
||||
DATA dft_IDs(23,1:6) / 1,4,15,4,0,0 /
|
||||
DATA dft_IDs(23,1:6) / 1,4,17,4,0,0 / ! sla+pw+sox+pbec
|
||||
DATA dft_descr(23) / 'SOGGA' /
|
||||
!
|
||||
DATA dft_name(24) / 'EV93' /
|
||||
DATA dft_name2(24) / 'none' /
|
||||
DATA dft_IDs(24,1:6) / 1,4,22,0,0,0 /
|
||||
DATA dft_IDs(24,1:6) / 1,4,25,0,0,0 / ! sla+pw+evx+nogc
|
||||
DATA dft_descr(24) / 'Engel-Vosko' /
|
||||
!
|
||||
DATA dft_name(25) / 'RPBE' /
|
||||
DATA dft_name2(25) / 'none' /
|
||||
DATA dft_IDs(25,1:6) / 1,4,41,4,0,0 /
|
||||
DATA dft_IDs(25,1:6) / 1,4,44,4,0,0 / ! sla+pw+hhnx+pbc
|
||||
DATA dft_descr(25) / 'RPBE' /
|
||||
!
|
||||
DATA dft_name(26) / 'PBE0' /
|
||||
DATA dft_name2(26) / 'none' /
|
||||
DATA dft_IDs(26,1:6) / 6,4,7,4,0,0 /
|
||||
DATA dft_IDs(26,1:6) / 6,4,8,4,0,0 / ! pb0x+pw+pb0x+pbc
|
||||
DATA dft_descr(26) / 'PBE0 in: Perdew, Ernzerhof, Burke, JCP 105, 9982 (1996)' /
|
||||
!
|
||||
DATA dft_name(27) / 'B86BPBEX' /
|
||||
DATA dft_name2(27) / 'none' /
|
||||
DATA dft_IDs(27,1:6) / 6,4,38,4,0,0 /
|
||||
DATA dft_IDs(27,1:6) / 6,4,41,4,0,0 / ! sla+pw+b86x+pbc
|
||||
DATA dft_descr(27) / 'B86bPBE hybrid' /
|
||||
!
|
||||
DATA dft_name(28) / 'BHAHLYP' /
|
||||
DATA dft_name2(28) / 'BHANDHLYP' /
|
||||
DATA dft_IDs(28,1:6) / 6,4,39,3,0,0 /
|
||||
DATA dft_IDs(28,1:6) / 6,4,42,3,0,0 / ! pb0x+pw+b88x+blyp
|
||||
DATA dft_descr(28) / 'Becke half-and-half LYP' /
|
||||
!
|
||||
DATA dft_name(29) / 'HSE' /
|
||||
DATA dft_name2(29) / 'none' /
|
||||
DATA dft_IDs(29,1:6) / 1,4,11,4,0,0 /
|
||||
DATA dft_IDs(29,1:6) / 1,4,12,4,0,0 / ! sla+pw+hse+pbc
|
||||
DATA dft_descr(29) / 'Heyd-Scuseria-Ernzerhof (HSE 06, see references)' /
|
||||
! NOTE ABOUT HSE: there are two slight deviations with respect to the HSE06
|
||||
! functional as it is in Gaussian code (that is considered as the reference
|
||||
|
|
@ -464,27 +543,27 @@ MODULE qe_dft_list
|
|||
!----
|
||||
DATA dft_name(30) / 'GAUP' /
|
||||
DATA dft_name2(30) / 'GAUPBE' /
|
||||
DATA dft_IDs(30,1:6) / 1,4,17,4,0,0 /
|
||||
DATA dft_IDs(30,1:6) / 1,4,20,4,0,0 / ! sla+pw+gaup+pbc
|
||||
DATA dft_descr(30) / 'Gau-PBE (also gaup)' /
|
||||
!
|
||||
DATA dft_name(31) / 'B3LYP' /
|
||||
DATA dft_name2(31) / 'none' /
|
||||
DATA dft_IDs(31,1:6) / 7,12,8,6,0,0 /
|
||||
DATA dft_IDs(31,1:6) / 7,12,9,7,0,0 / ! b3lp+b3lp+b3lp+b3lp
|
||||
DATA dft_descr(31) / 'B3LYP' /
|
||||
!
|
||||
DATA dft_name(32) / 'B3LYP-V1R' /
|
||||
DATA dft_name2(32) / 'none' /
|
||||
DATA dft_IDs(32,1:6) / 7,13,8,6,0,0 /
|
||||
DATA dft_IDs(32,1:6) / 7,13,9,7,0,0 / ! b3lp+xxxx[b3lyp_v1r]+b3lp+b3lp
|
||||
DATA dft_descr(32) / 'B3LYP-VWN1-RPA' /
|
||||
!
|
||||
DATA dft_name(33) / 'X3LYP' /
|
||||
DATA dft_name2(33) / 'none' /
|
||||
DATA dft_IDs(33,1:6) / 9,14,25,10,0,0 /
|
||||
DATA dft_IDs(33,1:6) / 9,14,28,13,0,0 / ! xxxx[x3lyp_ldax]+xxxx[x3lyp_ldac]+x3lp+x3lc
|
||||
DATA dft_descr(33) / 'X3LYP' /
|
||||
!
|
||||
DATA dft_name(34) / 'TPSS' /
|
||||
DATA dft_name2(34) / 'none' /
|
||||
DATA dft_IDs(34,1:6) / 1,4,0,0,1,0 /
|
||||
DATA dft_IDs(34,1:6) / 1,4,7,6,1,0 /
|
||||
DATA dft_descr(34) / 'TPSS Meta-GGA' /
|
||||
!
|
||||
DATA dft_name(35) / 'TPSS-only' /
|
||||
|
|
@ -504,7 +583,7 @@ MODULE qe_dft_list
|
|||
!
|
||||
DATA dft_name(38) / 'SCAN' /
|
||||
DATA dft_name2(38) / 'none' /
|
||||
DATA dft_IDs(38,1:6) / 0,0,0,0,5,0 /
|
||||
DATA dft_IDs(38,1:6) / 0,0,0,0,5,0 / ! scan[calls Libxc SCAN]
|
||||
DATA dft_descr(38) / 'SCAN Meta-GGA - needs Libxc.' /
|
||||
!
|
||||
DATA dft_name(39) / 'SCAN0' /
|
||||
|
|
@ -517,6 +596,7 @@ MODULE qe_dft_list
|
|||
DATA dft_IDs(40,1:6) / 1,1,0,0,4,0 /
|
||||
DATA dft_descr(40) / 'PZ/LDA + null meta-GGA' /
|
||||
!
|
||||
! +meta activates MGGA even without MGGA-XC
|
||||
DATA dft_name(41) / 'PBE+META' /
|
||||
DATA dft_name2(41) / 'none' /
|
||||
DATA dft_IDs(41,1:6) / 1,4,3,4,4,0 /
|
||||
|
|
|
|||
Loading…
Reference in New Issue