mirror of https://gitlab.com/QEF/q-e.git
948 lines
40 KiB
Fortran
948 lines
40 KiB
Fortran
!
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! Copyright (C) 2004-2016 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-------------------------------------------------------------------
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MODULE funct
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!-------------------------------------------------------------------
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!! This module contains data defining the DFT functional in use
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!! and a number of functions and subroutines to manage them.
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!! All the data and routines related to LDA, GGA and MGGA
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!! functionals have been moved into the library XClib.
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!! Here the combinations with nonlocal functionals are still
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!! managed.
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!
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! Data are PRIVATE and are accessed and set only by function calls.
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!
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!
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USE io_global, ONLY: stdout, ionode
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USE kinds, ONLY: DP
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USE beef_interface, ONLY: beef_set_type
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USE xc_lib
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!
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IMPLICIT NONE
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!
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PRIVATE
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SAVE
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!
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! subroutines/functions managing dft name and indices
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PUBLIC :: set_dft_from_indices, set_dft_from_name
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PUBLIC :: enforce_input_dft, write_dft_name
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PUBLIC :: get_dft_name
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PUBLIC :: get_dft_short, get_dft_long
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PUBLIC :: get_nonlocc_name
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PUBLIC :: get_inlc
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PUBLIC :: dft_is_nonlocc
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! driver subroutine computing XC non local
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PUBLIC :: nlc
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! XC non local index
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PRIVATE :: inlc
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!
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CHARACTER(LEN=37) :: dft = 'not set'
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!
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! ------------------------------------------------------------------------
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! "dft" is the exchange-correlation functional label, as set by the user,
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! using either set_dft_from_name or set_dft_from_indices. It can contain
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! either the short names or a series of the keywords listed below.
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! All operations on names are case-insensitive.
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!
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! short name complete name Short description
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! "pz" = "sla+pz" = Perdew-Zunger LDA
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! "bp" = "b88+p86" = Becke-Perdew grad.corr.
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! "pw91" = "sla+pw+ggx+ggc" = PW91 (aka GGA)
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! "blyp" = "sla+b88+lyp+blyp" = BLYP
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! "pbe" = "sla+pw+pbx+pbc" = PBE
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! "revpbe"= "sla+pw+revx+pbc" = revPBE (Zhang-Yang)
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! "rpbe" = "sla+pw+hhnx+pbc" = RPBE (Hammer-Hansen-Norskov)
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! "pw86pbe" = "sla+pw+pw86+pbc" = PW86 exchange + PBE correlation
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! "b86bpbe" = "sla+pw+b86b+pbc" = B86b exchange + PBE correlation
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! "pbesol"= "sla+pw+psx+psc" = PBEsol
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! "q2d" = "sla+pw+q2dx+q2dc" = PBEQ2D
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! "hcth" = "nox+noc+hcth+hcth" = HCTH/120
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! "olyp" = "nox+lyp+optx+blyp" = OLYP
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! "wc" = "sla+pw+wcx+pbc" = Wu-Cohen
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! "sogga" = "sla+pw+sox+pbec" = SOGGA
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! "optbk88"="sla+pw+obk8+p86" = optB88
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! "optb86b"="sla+pw+ob86+p86" = optB86
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! "ev93" = "sla+pw+evx+nogc" = Engel-Vosko
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! "tpss" = "sla+pw+tpss+tpss" = TPSS Meta-GGA
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! "m06l" = "nox+noc+m6lx+m6lc" = M06L Meta-GGA
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! "tb09" = "sla+pw+tb09+tb09" = TB09 Meta-GGA
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! "pbe0" = "pb0x+pw+pb0x+pbc" = PBE0
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! "b86bx" = "pb0x+pw+b86x+pbc" = B86bPBE hybrid
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! "bhahlyp"="pb0x+pw+b88x+blyp" = Becke half-and-half LYP
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! "hse" = "sla+pw+hse+pbc" = Heyd-Scuseria-Ernzerhof (HSE 06, see note below)
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! "b3lyp" = B3LYP
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! "b3lyp-v1r" = B3LYP-VWN1-RPA
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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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! "vdw-df2-c09" ="sla+pw+c09x+vdw2" = vdW-DF2-C09
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! "vdw-df-obk8" ="sla+pw+obk8+vdw1" = vdW-DF-obk8 (optB88-vdW)
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! "vdw-df-ob86" ="sla+pw+ob86+vdw1" = vdW-DF-ob86 (optB86b-vdW)
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! "vdw-df2-b86r" ="sla+pw+b86r+vdw2" = vdW-DF2-B86R (rev-vdw-df2)
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! "vdw-df-cx" ="sla+pw+cx13+vdW1" = vdW-DF-cx
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! "vdw-df-cx0" ="sla+pw+cx13+vdW1+HF/4" = vdW-DF-cx-0
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! "vdw-df2-0" ="sla+pw+rw86+vdw2+HF/4" = vdW-DF2-0
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! "vdw-df2-br0" ="sla+pw+b86r+vdW2+HF/4" = vdW-DF2-b86r-0
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! "vdw-df-c090" ="sla+pw+c09x+vdw1+HF/4" = vdW-DF-C09-0
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! "vdw-df3-opt1" ="sla+pw+w31x+w31c" = vdW-DF3-opt1
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! "vdw-df3-opt2" ="sla+pw+w32x+w32c" = vdW-DF3-opt2
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! "vdw-df-C6" ="sla+pw+b86r+wc6" = vdW-DF-C6
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! "rvv10" = "sla+pw+rw86+pbc+vv10" = rVV10
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!
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! Any nonconflicting combination of the following keywords is acceptable:
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!
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! Exchange: "nox" none iexch=0
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! "sla" Slater (alpha=2/3) iexch=1 (default)
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! "sl1" Slater (alpha=1.0) iexch=2
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! "rxc" Relativistic Slater iexch=3
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! "oep" Optimized Effective Potential iexch=4
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! "hf" Hartree-Fock iexch=5
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! "pb0x" (Slater*0.75+HF*0.25) iexch=6 for PBE0 and vdW-DF-cx0 and vdW-DF2-0 etc
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! "b3lp" B3LYP(Slater*0.80+HF*0.20) iexch=7
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! "kzk" Finite-size corrections iexch=8
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! "x3lp" X3LYP(Slater*0.782+HF*0.218) iexch=9
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! "kli" KLI aproximation for exx iexch=10
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!
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! Correlation: "noc" none icorr=0
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! "pz" Perdew-Zunger icorr=1 (default)
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! "vwn" Vosko-Wilk-Nusair icorr=2
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! "lyp" Lee-Yang-Parr icorr=3
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! "pw" Perdew-Wang icorr=4
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! "wig" Wigner icorr=5
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! "hl" Hedin-Lunqvist icorr=6
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! "obz" Ortiz-Ballone form for PZ icorr=7
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! "obw" Ortiz-Ballone form for PW icorr=8
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! "gl" Gunnarson-Lunqvist icorr=9
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! "kzk" Finite-size corrections icorr=10
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! "vwn-rpa" Vosko-Wilk-Nusair, alt param icorr=11
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! "b3lp" B3LYP (0.19*vwn+0.81*lyp) icorr=12
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! "b3lpv1r" B3LYP-VWN-1-RPA
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! (0.19*vwn_rpa+0.81*lyp) icorr=13
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! "x3lp" X3LYP (0.129*vwn_rpa+0.871*lyp)icorr=14
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!
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! Gradient Correction on Exchange:
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! "nogx" none igcx =0 (default)
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! "b88" Becke88 (beta=0.0042) igcx =1
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! "ggx" Perdew-Wang 91 igcx =2
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! "pbx" Perdew-Burke-Ernzenhof exch igcx =3
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! "revx" revised PBE by Zhang-Yang igcx =4
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! "hcth" Cambridge exch, Handy et al igcx =5
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! "optx" Handy's exchange functional igcx =6
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! "pb0x" PBE0 (PBE exchange*0.75) igcx =8
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! "b3lp" B3LYP (Becke88*0.72) igcx =9
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! "psx" PBEsol exchange igcx =10
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! "wcx" Wu-Cohen igcx =11
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! "hse" HSE screened exchange igcx =12
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! "rw86" revised PW86 igcx =13
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! "pbe" same as PBX, back-comp. igcx =14
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! "c09x" Cooper 09 igcx =16
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! "sox" sogga igcx =17
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! "q2dx" Q2D exchange grad corr igcx =19
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! "gaup" Gau-PBE hybrid exchange igcx =20
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! "pw86" Perdew-Wang (1986) exchange igcx =21
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! "b86b" Becke (1986) exchange igcx =22
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! "obk8" optB88 exchange igcx =23
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! "ob86" optB86b exchange igcx =24
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! "evx" Engel-Vosko exchange igcx =25
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! "b86r" revised Becke (b86b) igcx =26
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! "cx13" consistent exchange igcx =27
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! "x3lp" X3LYP (Becke88*0.542 +
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! Perdew-Wang91*0.167) igcx =28
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! "cx0" vdW-DF-cx+HF/4 (cx13-0) igcx =29
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! "r860" rPW86+HF/4 (rw86-0) igcx =30 (for DF0)
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! "cx0p" vdW-DF-cx+HF/5 (cx13-0p) igcx =31
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! "ahcx" vdW-DF-cx based analytic hole igcx =32 ! Launched vdW-DF-ahcx - PH
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! "ahf2" vdW-DF2 based analytic hole igcx =33 ! Defined vdw-DF2-AH at 0.20 - PH
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! "ahpb" PBE based analytic hole igcx =34 ! PBE-AH (rHJS-PBE) at 0.20 - PH
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! "ahps" PBE-sol based analytic hole igcx =35 ! PBESOL-AH (rHJS-PBEsol) at 0.20 - PH
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! "cx14" Exporations igcx =36 reserved PH
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! "cx15" Exporations igcx =37 reserved PH
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! "br0" vdW-DF2-b86r+HF/4 (b86r-0) igcx =38
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! "cx16" Exporations igcx =39 reserved PH
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! "c090" vdW-DF-c09+HF/4 (c09-0) igcx =40
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! "b86x" B86b exchange * 0.75 igcx =41
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! "b88x" B88 exchange * 0.50 igcx =42
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! "beex" BEE exchange igcx =43
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! "hhnx" Hammer-Hansen-Norskov igcx =44
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! "w31x" vdW-DF3-opt1 exchange igcx =45
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! "w32x" vdW-DF3-opt2 exchange igcx =46
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! "ahtr" vdW-DF2-ahtr exchange igcx =47 ! Test reserve called by vdW-DF2-ahtr - PH
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! "ehpb" HSE variant igcx =48 ! Reserved PH
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! "hjpb" HJS-type PBE cross check igcx =49 ! Reserved PH
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! "hjps" HJS-type PBEsol crosscheck igcx =50 ! Reserved PH
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!
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! Gradient Correction on Correlation:
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! "nogc" none igcc =0 (default)
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! "p86" Perdew86 igcc =1
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! "ggc" Perdew-Wang 91 corr. igcc =2
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! "blyp" Lee-Yang-Parr igcc =3
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! "pbc" Perdew-Burke-Ernzenhof corr igcc =4
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! "hcth" Cambridge corr, Handy et al igcc =5
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! "b3lp" B3LYP (Lee-Yang-Parr*0.81) igcc =7
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! "psc" PBEsol corr igcc =8
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! "pbe" same as PBX, back-comp. igcc =9
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! "q2dc" Q2D correlation grad corr igcc =12
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! "x3lp" X3LYP (Lee-Yang-Parr*0.871) igcc =13
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! "beec" BEE correlation igcc =14
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!
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! Meta-GGA functionals
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! "tpss" TPSS Meta-GGA imeta=1
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! "m6lx" M06L Meta-GGA imeta=2
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! "tb09" TB09 Meta-GGA imeta=3
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! "+meta" activate MGGA even without MGGA-XC imeta=4
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! "scan" SCAN Meta-GGA imeta=5
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! "sca0" SCAN0 Meta-GGA imeta=6
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! "r2scan" R2SCAN Meta-GGA imeta=7
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!
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! van der Waals functionals (nonlocal term only)
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! "nonlc" none inlc =0 (default)
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!--------------inlc = 1 to inlc = 25 reserved for vdW-DF--------------
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! "vdw1" vdW-DF1 inlc =1
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! "vdw2" vdW-DF2 inlc =2
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! "w31c" vdW-DF3-opt1 inlc =3
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! "w32c" vdW-DF3-opt2 inlc =4
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! "wc6" vdW-DF-C6 inlc =5
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!---------------------------------------------------------------------
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! "vv10" rVV10 inlc =26
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!
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! Meta-GGA with van der Waals
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! "rvv10-scan" rVV10 (with b=15.7) and scan inlc=26 (PRX 6, 041005 (2016))
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!
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! Note: as a rule, all keywords should be unique, and should be different
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! from the short name, but there are a few exceptions.
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!
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! References:
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! pz J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
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! vwn S.H.Vosko, L.Wilk, M.Nusair, Can.J.Phys. 58,1200(1980)
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! vwn1-rpa S.H.Vosko, L.Wilk, M.Nusair, Can.J.Phys. 58,1200(1980)
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! wig E.P.Wigner, Trans. Faraday Soc. 34, 67 (1938)
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! hl L.Hedin and B.I.Lundqvist, J. Phys. C4, 2064 (1971)
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! gl O.Gunnarsson and B.I.Lundqvist, PRB 13, 4274 (1976)
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! pw J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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! obpz G.Ortiz and P.Ballone, PRB 50, 1391 (1994)
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! obpw as above
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! b88 A.D.Becke, PRA 38, 3098 (1988)
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! p86 J.P.Perdew, PRB 33, 8822 (1986)
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! pw86 J.P.Perdew, PRB 33, 8800 (1986)
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! b86b A.D.Becke, J.Chem.Phys. 85, 7184 (1986)
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! ob86 Klimes, Bowler, Michaelides, PRB 83, 195131 (2011)
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! b86r I. Hamada, Phys. Rev. B 89, 121103(R) (2014)
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! w31x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
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! w32x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
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! pbe J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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! pw91 J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)
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! blyp C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)
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! hcth Handy et al, JCP 109, 6264 (1998)
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! olyp Handy et al, JCP 116, 5411 (2002)
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! revPBE Zhang and Yang, PRL 80, 890 (1998)
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! pbesol J.P. Perdew et al., PRL 100, 136406 (2008)
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! q2d L. Chiodo et al., PRL 108, 126402 (2012)
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! rw86 Eamonn D. Murray et al, J. Chem. Theory Comput. 5, 2754 (2009)
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! wc Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
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! kzk H.Kwee, S. Zhang, H. Krakauer, PRL 100, 126404 (2008)
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! pbe0 J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)
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! hse 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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! b3lyp 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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! x3lyp X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)
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! vdW-DF M. Dion et al., PRL 92, 246401 (2004)
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! T. Thonhauser et al., PRL 115, 136402 (2015)
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! vdW-DF2 Lee et al., Phys. Rev. B 82, 081101 (2010)
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! rev-vdW-DF2 I. Hamada, Phys. Rev. B 89, 121103(R) (2014)
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! vdW-DF-cx K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)
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! vdW-DF-cx0 K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton and P. Hyldgaard,
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! J. Chem. Phys. 146, 234106 (2017)
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! vdW-DF-cx0p Y. Jiao, E. Schröder and P. Hyldgaard,
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! J. Chem. Phys. 148, 194115 (2018)
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! vdW-DF-obk8 Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)
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! vdW-DF-ob86 Klimes et al, Phys. Rev. B, 83, 195131 (2011)
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! vdW-DF3-opt1 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
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! vdW-DF3-opt2 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
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! vdW-DF-C6 K. Berland, D. Chakraborty, and T. Thonhauser, PRB 99, 195418 (2019)
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! c09x V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)
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! tpss J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria,
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! PRL 91, 146401 (2003)
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! tb09 F Tran and P Blaha, Phys.Rev.Lett. 102, 226401 (2009)
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! scan J Sun, A Ruzsinszky and J Perdew, PRL 115, 36402 (2015)
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! scan0 K Hui and J-D. Chai, JCP 144, 44114 (2016)
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! r2scan J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew,
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! and J. Sun, JPCL 11, 8208 (2020)
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! sogga Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008)
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! m06l Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006)
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! gau-pbe J.-W. Song, K. Yamashita, K. Hirao JCP 135, 071103 (2011)
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! rVV10 R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013)
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! ev93 Engel-Vosko, Phys. Rev. B 47, 13164 (1993)
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! vdW-DF-ahcx V. Shukla, Y. Jiao, iC. M. Frostenson, and P. Hyldgaard, JPCM 34, 025902 (2022)
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! vdW-DF2-ah V. Shukla, Y. Jiao, iC. M. Frostenson, and P. Hyldgaard, JPCM 34, 025902 (2022)
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! PBE-ah V. Shukla, Y. Jiao, iC. M. Frostenson, and P. Hyldgaard, JPCM 34, 025902 (2022)
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! PBESOL-ah V. Shukla, Y. Jiao, iC. M. Frostenson, and P. Hyldgaard, JPCM 34, 025902 (2022)
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!
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! NOTE ABOUT HSE: there are two slight deviations with respect to the HSE06
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! functional as it is in Gaussian code (that is considered as the reference
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! in the chemistry community):
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! - The range separation in Gaussian is precisely 0.11 bohr^-1,
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! instead of 0.106 bohr^-1 in this implementation
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! - The gradient scaling relation is a bit more complicated
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! [ see: TM Henderson, AF Izmaylov, G Scalmani, and GE Scuseria,
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! J. Chem. Phys. 131, 044108 (2009) ]
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! These two modifications accounts only for a 1e-5 Ha difference for a
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! single He atom. Info by Fabien Bruneval.
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!
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! NOTE FOR LIBXC USERS: to use libxc functionals you must enforce them from input (use
|
|
! 'input_dft' in &system) and write their IDs in the input string. The only notation
|
|
! now allowed (v7.0) for input DFTs containing Libxc terms is:
|
|
! XC-000i-000i-000i-000i-000i-000i
|
|
! where you put the functional IDs instead of the zeros and an 'L' instead of
|
|
! 'i' if the functional is from Libxc. The order is the usual one:
|
|
! LDAexch - LDAcorr - GGAexch - GGAcorr - MGGAexch - MGGAcorr
|
|
! however QE will automatically adjust it if needed. You can skip zero tails (e.g.
|
|
! you don't need GGA/MGGA slots if the dft is LDA only and so on.
|
|
! You can use combinations of qe and libxc functionals, when they are compatible.
|
|
! You can also add vdW terms after it, for example, sla+pw+rw86+vdw2 is:
|
|
! input_dft='XC-001i-004i-013i-vdw2'.
|
|
! For more details see the user_guide (in 'Doc' folder).
|
|
!
|
|
INTEGER, PARAMETER :: notset = -1
|
|
!
|
|
INTEGER :: inlc = notset
|
|
!
|
|
LOGICAL :: isnonlocc = .FALSE.
|
|
!
|
|
LOGICAL :: discard_input_dft = .FALSE.
|
|
!
|
|
INTEGER :: beeftype = -1
|
|
INTEGER :: beefvdw = 0
|
|
!
|
|
INTEGER, PARAMETER :: ncnl = 26
|
|
CHARACTER(LEN=4) :: nonlocc
|
|
DIMENSION :: nonlocc(0:ncnl)
|
|
!
|
|
DATA nonlocc/ 'NONE', 'VDW1', 'VDW2', 'W31C', 'W32C', 'WC6', 20*'NONE', 'VV10' /
|
|
!
|
|
!
|
|
CONTAINS
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE set_dft_from_name( dft_ )
|
|
!-----------------------------------------------------------------------
|
|
!! It sets the dft functional IDs and parameters from the input name. It
|
|
!! directly calls the XClib routines and functions to set the LDA, GGA,
|
|
!! MGGA terms (but not the non-local one).
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=*), INTENT(IN) :: dft_
|
|
!
|
|
! ... local variables
|
|
!
|
|
INTEGER :: len, l, i
|
|
CHARACTER(len=150) :: dftout
|
|
LOGICAL :: dft_defined
|
|
LOGICAL :: check_libxc
|
|
!
|
|
CHARACTER(LEN=1), EXTERNAL :: capital
|
|
CHARACTER(LEN=4) :: lda_exch, lda_corr, gga_exch, gga_corr
|
|
!
|
|
INTEGER :: save_inlc
|
|
INTEGER :: iexch, icorr, igcx, igcc, imeta
|
|
!
|
|
! Exit if set to discard further input dft
|
|
!
|
|
IF ( discard_input_dft ) RETURN
|
|
!
|
|
! save current status of XC indices
|
|
!
|
|
dft_defined = .FALSE.
|
|
!
|
|
save_inlc = inlc
|
|
!
|
|
! convert to uppercase
|
|
!
|
|
len = LEN_TRIM(dft_)
|
|
dftout = ' '
|
|
!
|
|
DO l = 1, len
|
|
dftout(l:l) = capital( dft_(l:l) )
|
|
ENDDO
|
|
!
|
|
!
|
|
! ----------------------------------------------
|
|
! NOW WE CHECK ALL THE SHORT NAMES
|
|
! Note: comparison is done via exact matching
|
|
! ----------------------------------------------
|
|
!
|
|
SELECT CASE( TRIM(dftout) )
|
|
! special case : case BEEF (default: BEEF-vdW-DF2)
|
|
CASE('BEEF', 'BEEF-VDW')
|
|
IF (LEN_TRIM(dftout) == 4) THEN
|
|
beeftype = 0
|
|
ELSE
|
|
SELECT CASE(TRIM(dftout(5:)))
|
|
CASE('-VDW')
|
|
beeftype = 0
|
|
CASE DEFAULT
|
|
READ(dftout(5:), '(i1)', IOSTAT=i) beeftype
|
|
IF (i /= 0) CALL errore('set_dft_from_name', &
|
|
& 'unknown BEEF type', 1)
|
|
END SELECT
|
|
ENDIF
|
|
IF (.NOT. beef_set_type(beeftype, ionode)) &
|
|
& CALL errore('set_dft_from_name', 'unknown BEEF type number', 1)
|
|
SELECT CASE(beeftype)
|
|
CASE(0)
|
|
! turn on vdW-DF2 type interactions for BEEF-vdW
|
|
beefvdw = 2
|
|
END SELECT
|
|
dft_defined = xclib_set_dft_IDs(1,4,43,14,0,0)
|
|
inlc = beefvdw
|
|
! Special case vdW-DF
|
|
CASE( 'VDW-DF' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,4,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF2
|
|
CASE( 'VDW-DF2' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,13,0,0,0)
|
|
inlc = 2
|
|
! Special case vdW-DF3-opt1
|
|
CASE( 'VDW-DF3-OPT1' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,45,0,0,0)
|
|
inlc = 3
|
|
! Special case vdW-DF3-opt2
|
|
CASE( 'VDW-DF3-OPT2' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,46,0,0,0)
|
|
inlc = 4
|
|
! Special case vdW-DF-C6
|
|
CASE( 'VDW-DF-C6' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,26,0,0,0)
|
|
inlc = 5
|
|
! Special case vdW-DF with C09 exchange
|
|
CASE( 'VDW-DF-C09' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,16,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF2 with C09 exchange
|
|
CASE( 'VDW-DF2-C09' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,16,0,0,0)
|
|
inlc = 2
|
|
! Special case vdW-DF-obk8, or vdW-DF + optB88
|
|
CASE( 'VDW-DF-OBK8' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,23,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF-ob86, or vdW-DF + optB86
|
|
CASE( 'VDW-DF-OB86' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,24,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF2 with B86R
|
|
CASE( 'VDW-DF2-B86R' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,26,0,0,0)
|
|
inlc = 2
|
|
! Special case vdW-DF-CX
|
|
CASE( 'VDW-DF-CX' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,27,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF-CX0
|
|
CASE( 'VDW-DF-CX0' )
|
|
dft_defined = xclib_set_dft_IDs(6,4,29,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF-CX0P
|
|
CASE( 'VDW-DF-CX0P' )
|
|
dft_defined = xclib_set_dft_IDs(6,4,31,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF-AHCX
|
|
CASE( 'VDW-DF-AHCX' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,32,0,0,0)
|
|
inlc = 1
|
|
! Special case vdW-DF2-0
|
|
CASE( 'VDW-DF2-0' )
|
|
dft_defined = xclib_set_dft_IDs(6,4,30,0,0,0)
|
|
inlc = 2
|
|
! Special case vdW-DF2-AH
|
|
CASE( 'VDW-DF2-AH' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,33,0,0,0)
|
|
inlc = 2
|
|
! Special case vdW-DF2-BR0
|
|
CASE( 'VDW-DF2-BR0' )
|
|
dft_defined = xclib_set_dft_IDs(6,4,38,0,0,0)
|
|
inlc = 2
|
|
! Special case vdW-DF2-AHTR
|
|
CASE( 'VDW-DF2-AHTR' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,47,0,0,0)
|
|
inlc = 2
|
|
! Special case vdW-DF-C090
|
|
CASE( 'VDW-DF-C090' )
|
|
dft_defined = xclib_set_dft_IDs(6,4,40,0,0,0)
|
|
inlc = 1
|
|
! Special case rVV10
|
|
CASE( 'RVV10' )
|
|
dft_defined = xclib_set_dft_IDs(1,4,13,4,0,0)
|
|
inlc = 26
|
|
! Special case rVV10+scan
|
|
CASE( 'RVV10-SCAN' )
|
|
dft_defined = xclib_set_dft_IDs(0,0,0,0,5,0)
|
|
inlc = 26
|
|
!
|
|
CASE( 'REV-VDW-DF2' )
|
|
CALL errore( 'set_dft_from_name', 'obsolete XC label, use VDW-DF2-B86R', 1 )
|
|
!
|
|
CASE( 'VDW-DF3' )
|
|
CALL errore( 'set_dft_from_name', 'obsolete XC label, use VDW-DF-OBK8', 1 )
|
|
!
|
|
CASE( 'VDW-DF4', 'OPTB86B-VDW' )
|
|
CALL errore( 'set_dft_from_name', 'obsolete XC label, use VDW-DF-OB86', 1 )
|
|
! Special case vdW-DF-X
|
|
CASE( 'VDW-DF-X' )
|
|
CALL errore( 'set_dft_from_name', 'functional not yet implemented', 1 )
|
|
! Special case vdW-DF-Y
|
|
CASE( 'VDW-DF-Y' )
|
|
CALL errore( 'set_dft_from_name', 'functional not yet implemented', 1 )
|
|
! Special case vdW-DF-Z
|
|
CASE( 'VDW-DF-Z' )
|
|
CALL errore( 'set_dft_from_name', 'functional not yet implemented', 1 )
|
|
! Case for old RRKJ format, containing indices instead of label
|
|
CASE DEFAULT
|
|
!
|
|
IF ('INDEX:' == dftout(1:6)) THEN
|
|
READ( dftout(7:18), '(6i2)') iexch, icorr, igcx, igcc, inlc, imeta
|
|
dft_defined = xclib_set_dft_IDs(iexch, icorr, igcx, igcc, imeta, 0)
|
|
CALL xclib_get_name('LDA','EXCH', lda_exch)
|
|
CALL xclib_get_name('LDA','CORR', lda_corr)
|
|
CALL xclib_get_name('GGA','EXCH', gga_exch)
|
|
CALL xclib_get_name('GGA','CORR', gga_corr)
|
|
!
|
|
dftout = TRIM(lda_exch) //'-'// &
|
|
TRIM(lda_corr) //'-'// &
|
|
TRIM(gga_exch) //'-'// &
|
|
TRIM(gga_corr) //'-'// nonlocc(inlc)
|
|
ELSE
|
|
CALL xclib_set_dft_from_name( TRIM(dftout) )
|
|
inlc = matching( dftout, ncnl, nonlocc )
|
|
dft_defined = .TRUE.
|
|
ENDIF
|
|
!
|
|
END SELECT
|
|
!
|
|
!----------------------------------------------------------------
|
|
! Last check
|
|
! No more defaults, the code exits if the dft is not defined
|
|
!----------------------------------------------------------------
|
|
!
|
|
iexch = xclib_get_id('LDA','EXCH')
|
|
icorr = xclib_get_id('LDA','CORR')
|
|
igcx = xclib_get_id('GGA','EXCH')
|
|
igcc = xclib_get_id('GGA','CORR')
|
|
imeta = xclib_get_id('MGGA','EXCH')
|
|
!
|
|
IF (igcx == 6 .AND. .NOT.xclib_dft_is_libxc('GGA','EXCH') ) &
|
|
CALL infomsg( 'set_dft_from_name', 'OPTX untested! please test' )
|
|
!
|
|
! check for unrecognized labels
|
|
!
|
|
IF ( iexch<=0 .AND. icorr<=0 .AND. igcx<=0 .AND. igcc<=0 .AND. imeta<=0 ) THEN
|
|
IF ( inlc <= 0 .AND. TRIM(dftout) /= 'NOX-NOC') THEN
|
|
CALL errore( 'set_dft_from_name', TRIM(dftout)//': unrecognized dft', 1 )
|
|
ELSE
|
|
! if inlc is the only nonzero index the label is likely wrong
|
|
CALL errore( 'set_dft_from_name', TRIM(dftout)//': strange dft, please check', inlc )
|
|
ENDIF
|
|
ENDIF
|
|
!
|
|
! Fill variables and exit
|
|
!
|
|
dft = dftout
|
|
!
|
|
dft_defined = .TRUE.
|
|
!
|
|
isnonlocc = (inlc > 0)
|
|
!
|
|
CALL xclib_set_auxiliary_flags( isnonlocc )
|
|
!
|
|
! check non-local term has not been previously set differently
|
|
!
|
|
IF (save_inlc /= notset .AND. save_inlc /= inlc) THEN
|
|
WRITE (stdout,*) inlc, save_inlc
|
|
CALL errore( 'set_dft_from_name', ' conflicting values for inlc', 1 )
|
|
ENDIF
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE set_dft_from_name
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------
|
|
INTEGER FUNCTION matching( dft, n, name )
|
|
!-----------------------------------------------------------------
|
|
!! Looks for matches between the names of each single term of the
|
|
!! xc-functional and the input dft string.
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER, INTENT(IN):: n
|
|
CHARACTER(LEN=*), INTENT(IN):: name(0:n)
|
|
CHARACTER(LEN=*), INTENT(IN):: dft
|
|
INTEGER :: i
|
|
LOGICAL, EXTERNAL :: matches
|
|
!
|
|
matching = notset
|
|
!
|
|
DO i = n, 0, -1
|
|
IF ( matches(name(i), TRIM(dft)) ) THEN
|
|
!
|
|
IF ( matching == notset ) THEN
|
|
!WRITE(*, '("matches",i2,2X,A,2X,A)') i, name(i), TRIM(dft)
|
|
matching = i
|
|
ELSE
|
|
WRITE(*, '(2(2X,i2,2X,A))') i, TRIM(name(i)), &
|
|
matching, TRIM(name(matching))
|
|
CALL errore( 'set_dft', 'two conflicting matching values', 1 )
|
|
ENDIF
|
|
ENDIF
|
|
ENDDO
|
|
!
|
|
IF (matching == notset) matching = 0
|
|
!
|
|
END FUNCTION matching
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE enforce_input_dft( dft_, nomsg )
|
|
!---------------------------------------------------------------------
|
|
!! Translates a string containing the exchange-correlation name
|
|
!! into internal indices and force any subsequent call to
|
|
!! \(\textrm{set_dft_from_name}\) to return without changing them.
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=*), INTENT(IN) :: dft_
|
|
LOGICAL, INTENT(IN), OPTIONAL :: nomsg
|
|
!
|
|
CALL set_dft_from_name( dft_ )
|
|
IF (dft == 'not set') CALL errore( 'enforce_input_dft', 'cannot fix unset dft', 1 )
|
|
discard_input_dft = .TRUE.
|
|
!
|
|
IF ( PRESENT(nomsg) ) RETURN
|
|
!
|
|
WRITE(stdout,'(/,5x,a)') "IMPORTANT: XC functional enforced from input :"
|
|
CALL write_dft_name
|
|
WRITE(stdout,'(5x,a)') "Any further DFT definition will be discarded"
|
|
WRITE(stdout,'(5x,a/)') "Please, verify this is what you really want"
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE enforce_input_dft
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
FUNCTION get_inlc()
|
|
!! Get dft index for non-local term.
|
|
INTEGER :: get_inlc
|
|
get_inlc = inlc
|
|
RETURN
|
|
END FUNCTION get_inlc
|
|
!-----------------------------------------------------------------------
|
|
FUNCTION get_nonlocc_name()
|
|
!! Get dft name for non-local term.
|
|
CHARACTER(10) get_nonlocc_name
|
|
get_nonlocc_name = TRIM(nonlocc(inlc))
|
|
RETURN
|
|
END FUNCTION get_nonlocc_name
|
|
!-----------------------------------------------------------------------
|
|
FUNCTION dft_is_nonlocc()
|
|
!! TRUE if dft is non-local.
|
|
LOGICAL :: dft_is_nonlocc
|
|
dft_is_nonlocc = isnonlocc
|
|
RETURN
|
|
END FUNCTION dft_is_nonlocc
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
FUNCTION get_dft_name()
|
|
!! Get the string with the full dft name.
|
|
CHARACTER(LEN=37) :: get_dft_name
|
|
get_dft_name = dft
|
|
RETURN
|
|
END FUNCTION get_dft_name
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE set_dft_from_indices( iexch_, icorr_, igcx_, igcc_, imeta_, inlc_ )
|
|
!--------------------------------------------------------------------
|
|
!! Set dft functional from the IDs of each term - OBSOLESCENT:
|
|
!! for compatibility with old PPs only, metaGGA not accounted for
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER :: iexch_, icorr_, igcx_, igcc_, imeta_, inlc_
|
|
INTEGER :: iexch, icorr, igcx, igcc, imeta
|
|
CHARACTER(LEN=4) :: lda_exch, lda_corr, gga_exch, gga_corr
|
|
LOGICAL :: dft_defined
|
|
!
|
|
IF ( discard_input_dft ) RETURN
|
|
!
|
|
iexch = xclib_get_id( 'LDA', 'EXCH' )
|
|
icorr = xclib_get_id( 'LDA', 'CORR' )
|
|
igcx = xclib_get_id( 'GGA', 'EXCH' )
|
|
igcc = xclib_get_id( 'GGA', 'CORR' )
|
|
imeta = xclib_get_id( 'MGGA','EXCH' )
|
|
!
|
|
IF (iexch == notset) iexch = iexch_
|
|
IF (iexch /= iexch_) THEN
|
|
write (stdout,*) iexch, iexch_
|
|
CALL errore( 'set_dft', ' conflicting values for iexch', 1 )
|
|
ENDIF
|
|
IF (icorr == notset) icorr = icorr_
|
|
IF (icorr /= icorr_) THEN
|
|
write (stdout,*) icorr, icorr_
|
|
CALL errore( 'set_dft', ' conflicting values for icorr', 1 )
|
|
ENDIF
|
|
IF (igcx == notset) igcx = igcx_
|
|
IF (igcx /= igcx_) THEN
|
|
write (stdout,*) igcx, igcx_
|
|
CALL errore( 'set_dft', ' conflicting values for igcx', 1 )
|
|
ENDIF
|
|
IF (igcc == notset) igcc = igcc_
|
|
IF (igcc /= igcc_) THEN
|
|
write (stdout,*) igcc, igcc_
|
|
CALL errore( 'set_dft', ' conflicting values for igcc', 1 )
|
|
ENDIF
|
|
IF (imeta == notset) imeta = imeta_
|
|
IF (imeta /= imeta_) THEN
|
|
write (stdout,*) imeta, imeta_
|
|
CALL errore( 'set_dft', ' conflicting values for imeta', 1 )
|
|
ENDIF
|
|
IF (imeta /= 0 ) CALL errore( 'set_dft', ' META-GGA not allowed', 1 )
|
|
!
|
|
IF (inlc == notset) inlc = inlc_
|
|
IF (inlc /= inlc_) THEN
|
|
write (stdout,*) inlc, inlc_
|
|
CALL errore( 'set_dft', ' conflicting values for inlc', 1 )
|
|
ENDIF
|
|
CALL xclib_get_name('LDA','EXCH', lda_exch)
|
|
CALL xclib_get_name('LDA','CORR', lda_corr)
|
|
CALL xclib_get_name('GGA','EXCH', gga_exch)
|
|
CALL xclib_get_name('GGA','CORR', gga_corr)
|
|
!
|
|
dft = TRIM(lda_exch) //'-'// &
|
|
TRIM(lda_corr) //'-'// &
|
|
TRIM(gga_exch) //'-'// &
|
|
TRIM(gga_corr) //'-'// nonlocc(inlc)
|
|
!
|
|
dft_defined = xclib_set_dft_IDs(iexch,icorr,igcx,igcc,imeta,0)
|
|
!
|
|
! WRITE( stdout,'(a)') dft
|
|
isnonlocc = (inlc > 0)
|
|
CALL xclib_set_auxiliary_flags( isnonlocc )
|
|
!
|
|
RETURN
|
|
END SUBROUTINE set_dft_from_indices
|
|
!
|
|
!
|
|
!-------------------------------------------------------------------------
|
|
FUNCTION get_dft_short()
|
|
!---------------------------------------------------------------------
|
|
!! It gets a short version (if exists) of the name of the dft in use.
|
|
!! If there is no non-local term directly calls the xclib analogous
|
|
!! routine (\(\texttt{xclib_get_dft_short}\)).
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=37) :: get_dft_short
|
|
CHARACTER(LEN=37) :: shortname
|
|
INTEGER :: iexch, icorr, igcx, igcc, imeta, imetac
|
|
!
|
|
shortname = 'no shortname'
|
|
!
|
|
IF (inlc == 0) THEN
|
|
shortname = xclib_get_dft_short()
|
|
ELSE
|
|
!
|
|
iexch = xclib_get_id( 'LDA', 'EXCH' )
|
|
icorr = xclib_get_id( 'LDA', 'CORR' )
|
|
igcx = xclib_get_id( 'GGA', 'EXCH' )
|
|
igcc = xclib_get_id( 'GGA', 'CORR' )
|
|
!
|
|
IF (inlc==1) THEN
|
|
!
|
|
IF (iexch==1 .AND. icorr==4 .AND. igcx==4 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==27 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-CX'
|
|
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==29 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-CX0'
|
|
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==31 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-CX0P'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==32 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-AHCX'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==16 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-C09'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==24 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-OB86'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==23 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-OBK8'
|
|
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==40 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF-C090'
|
|
ELSE
|
|
shortname = xclib_get_dft_short()
|
|
shortname = TRIM(shortname)//'-'//TRIM(nonlocc(1))
|
|
ENDIF
|
|
!
|
|
ELSEIF (inlc==2) THEN
|
|
!
|
|
IF (iexch==1 .AND. icorr==4 .AND. igcx==43 .AND. igcc==14) THEN
|
|
shortname = 'BEEF'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==13 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF2'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==16 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF2-C09'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==26 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF2-B86R'
|
|
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==30 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF2-0'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==33 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF2-AH'
|
|
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==47 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF2-AHTR'
|
|
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==38 .AND. igcc==0) THEN
|
|
shortname = 'VDW-DF2-BR0'
|
|
ELSE
|
|
shortname = xclib_get_dft_short()
|
|
shortname = TRIM(shortname)//'-'//TRIM(nonlocc(2))
|
|
ENDIF
|
|
!
|
|
ELSEIF (inlc==3) THEN
|
|
!
|
|
shortname = 'VDW-DF3-OPT1'
|
|
!
|
|
ELSEIF (inlc==4) THEN
|
|
!
|
|
shortname = 'VDW-DF3-OPT2'
|
|
!
|
|
ELSEIF (inlc==5) THEN
|
|
!
|
|
shortname = 'VDW-DF-C6'
|
|
!
|
|
ELSEIF (inlc==26) THEN
|
|
!
|
|
shortname = 'RVV10'
|
|
!
|
|
ENDIF
|
|
!
|
|
ENDIF
|
|
!
|
|
get_dft_short = shortname
|
|
!
|
|
END FUNCTION get_dft_short
|
|
!
|
|
!
|
|
!---------------------------------------------------------------------
|
|
FUNCTION get_dft_long()
|
|
!---------------------------------------------------------------------
|
|
!! Returns a string containing the name of each term of the dft functional.
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
CHARACTER(LEN=37) :: get_dft_long
|
|
CHARACTER(LEN=37) :: longname
|
|
!
|
|
!WRITE(longname,'(4a5)') exc(iexch), corr(icorr), gradx(igcx), gradc(igcc)
|
|
!
|
|
longname = xclib_get_dft_long()
|
|
!
|
|
IF ( inlc > 0 ) longname = longname(1:20)//TRIM(nonlocc(inlc))
|
|
!
|
|
get_dft_long = longname
|
|
!
|
|
END FUNCTION get_dft_long
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE write_dft_name
|
|
!-----------------------------------------------------------------------
|
|
!! Print on output the name of each term of the dft functional.
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER :: iexch, icorr, igcx, igcc, imeta, imetac
|
|
!
|
|
WRITE( stdout, '(5X,"Exchange-correlation= ",A)') TRIM( dft )
|
|
iexch = xclib_get_id( 'LDA', 'EXCH' )
|
|
icorr = xclib_get_id( 'LDA', 'CORR' )
|
|
igcx = xclib_get_id( 'GGA', 'EXCH' )
|
|
igcc = xclib_get_id( 'GGA', 'CORR' )
|
|
imeta = xclib_get_id( 'MGGA','EXCH' )
|
|
imetac = xclib_get_id( 'MGGA','CORR' )
|
|
!
|
|
WRITE( stdout, '(27X,"(",I4,3I4,3I4,")")' ) iexch, icorr, igcx, igcc, inlc, &
|
|
imeta, imetac
|
|
IF ( xclib_get_exx_fraction() > 0.0_dp ) WRITE( stdout, &
|
|
'(5X,"EXX-fraction =",F12.2)') xclib_get_exx_fraction()
|
|
RETURN
|
|
END SUBROUTINE write_dft_name
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
!------- NONLOCAL CORRECTIONS DRIVER ----------------------------------
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE nlc( rho_valence, rho_core, nspin, enl, vnl, v )
|
|
!-----------------------------------------------------------------------
|
|
!! Non-local contribution to the correlation energy.
|
|
!
|
|
! input : rho_valence, rho_core
|
|
! definition : E_nl = \int E_nl(rho',grho',rho'',grho'',|r'-r''|) dr
|
|
! output : enl = E^nl_c
|
|
! vnl = D(E^nl_c)/D(rho)
|
|
! v = non-local contribution to the potential
|
|
!
|
|
!
|
|
USE vdW_DF, ONLY: xc_vdW_DF, xc_vdW_DF_spin, inlc_ => inlc
|
|
USE rVV10, ONLY: xc_rVV10
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
REAL(DP), INTENT(IN) :: rho_valence(:,:), rho_core(:)
|
|
INTEGER, INTENT(IN) :: nspin
|
|
REAL(DP), INTENT(INOUT) :: v(:,:)
|
|
REAL(DP), INTENT(INOUT) :: enl, vnl
|
|
!
|
|
IF ( inlc > 0 .AND. inlc < 26 ) THEN
|
|
!
|
|
inlc_ = inlc
|
|
IF ( nspin == 1 ) THEN
|
|
CALL xc_vdW_DF (rho_valence, rho_core, enl, vnl, v)
|
|
ELSE IF ( nspin == 2 ) THEN
|
|
CALL xc_vdW_DF_spin (rho_valence, rho_core, enl, vnl, v)
|
|
ELSE
|
|
CALL errore ('nlc', 'vdW-DF not available for noncollinear spin case',1)
|
|
END If
|
|
!
|
|
ELSE IF ( inlc == 26 ) THEN
|
|
!
|
|
IF ( xclib_get_id('MGGA','EXCH') == 0 ) THEN
|
|
CALL xc_rVV10 (rho_valence(:,1), rho_core, nspin, enl, vnl, v)
|
|
ELSE
|
|
CALL xc_rVV10 (rho_valence(:,1), rho_core, nspin, enl, vnl, v, 15.7_dp)
|
|
END IF
|
|
!
|
|
ELSE
|
|
!
|
|
CALL errore ('nlc', 'inlc choice for E^nl_c not implemented',1)
|
|
!
|
|
END IF
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE nlc
|
|
!
|
|
!
|
|
END MODULE funct
|