Commit a6b492f0 authored by giannozz's avatar giannozz

Merge branch 'final_xdm_parameters' into 'develop'

Final XDM parameters for NC pseudos and hybrid functionals

See merge request !200
parents 80780a15 c319ecf4
......@@ -984,8 +984,8 @@ CONTAINS
a1i = 0.6512_DP
a2i = 1.4633_DP
else
a1i = 0.7609_DP
a2i = 1.1448_DP
a1i = 0.7767_DP
a2i = 1.0937_DP
endif
ELSE IF (iexch==1 .AND. icorr==4 .AND. igcx==21 .AND. igcc==4) THEN
! PW86PBE
......@@ -993,8 +993,8 @@ CONTAINS
a1i = 0.6836_DP
a2i = 1.5045_DP
else
a1i = 0.7659_DP
a2i = 1.2617_DP
a1i = 0.7825_DP
a2i = 1.2077_DP
end if
ELSE IF (iexch==1 .AND. icorr==4 .AND. igcx==3 .AND. igcc==4) THEN
! PBE
......@@ -1002,8 +1002,8 @@ CONTAINS
a1i = 0.3275_DP
a2i = 2.7673_DP
else
a1i = 0.4238_DP
a2i = 2.4841_DP
a1i = 0.4283_DP
a2i = 2.4690_DP
end if
ELSE IF (iexch==1 .AND. icorr==3 .AND. igcx==1 .AND. igcc==3) THEN
! BLYP
......@@ -1011,53 +1011,53 @@ CONTAINS
a1i = 0.4502_DP
a2i = 1.6210_DP
else
a1i = 0.5927_DP
a2i = 1.1819_DP
a1i = 0.6349_DP
a2i = 1.0486_DP
end if
ELSE IF (iexch==1 .AND. icorr==4 .AND. igcx==12 .AND. igcc==4) THEN
! HSE
if (ispaw) then
a1i = 0.0000_DP
a2i = 4.9281_DP
a1i = 0.3799_DP
a2i = 2.5862_DP
else
a1i = 0.0000_DP
a2i = 5.0824_DP
a1i = 0.4206_DP
a2i = 2.4989_DP
end if
ELSE IF (iexch==6 .AND. icorr==4 .AND. igcx==8 .AND. igcc==4) THEN
! PBE0
if (ispaw) then
a1i = 0.0000_DP
a2i = 4.8431_DP
a1i = 0.4616_DP
a2i = 2.2913_DP
else
a1i = 0.0000_DP
a2i = 5.1197_DP
a1i = 0.4590_DP
a2i = 2.3581_DP
end if
ELSE IF (iexch==7 .AND. icorr==12 .AND. igcx==9 .AND. igcc==7) THEN
! B3LYP
if (ispaw) then
a1i = 0.5418_DP
a2i = 2.1970_DP
a1i = 0.6092_DP
a2i = 1.3452_DP
else
a1i = 0.1843_DP
a2i = 3.3700_DP
a1i = 0.6070_DP
a2i = 1.3862_DP
end if
ELSE IF (iexch==6 .AND. icorr==4 .AND. igcx==41 .AND. igcc==4) THEN
! B86BPBEX (50% hybrid)
if (ispaw) then
a1i = 0.7180_DP
a2i = 2.2449_DP
a1i = 0.5826_DP
a2i = 1.7718_DP
else
a1i = 1.2519_DP
a2i = 0.7462_DP
a1i = 0.6434_DP
a2i = 1.6405_DP
end if
ELSE IF (iexch==6 .AND. icorr==4 .AND. igcx==42 .AND. igcc==3) THEN
! BHAHLYP
if (ispaw) then
a1i = 0.0000_DP
a2i = 4.5645_DP
a1i = 0.2998_DP
a2i = 2.6953_DP
else
a1i = 0.0000_DP
a2i = 4.7320_DP
a1i = 0.2292_DP
a2i = 2.9698_DP
end if
ELSE
IF (ionode) THEN
......
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