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|
!
! Copyright (C) 2004-2016 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-------------------------------------------------------------------
MODULE funct
!-------------------------------------------------------------------
!! This module contains data defining the DFT functional in use
!! and a number of functions and subroutines to manage them.
!! Data are PRIVATE and are accessed and set only by function calls.
!
! setting routines: set_dft_from_name (previously which_dft)
! set_dft_from_indices
! enforce_input_dft
! start_exx
! stop_exx
! set_finite_size_volume
! retrieve functions: get_dft_name, get_dft_short, get_dft_long
! get_iexch
! get_icorr
! get_igcx
! get_igcc
! get_exx_fraction
! write_dft_name
! logical functions: dft_is_gradient
! dft_is_meta
! dft_is_hybrid
! dft_is_nonlocc
! exx_is_active
! dft_has_finite_size_correction
!
!
USE io_global, ONLY: stdout, ionode
USE kinds, ONLY: DP
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
#endif
!
USE beef_interface, ONLY: beef_set_type
!
IMPLICIT NONE
!
PRIVATE
SAVE
!
! subroutines/functions managing dft name and indices
PUBLIC :: set_dft_from_indices, set_dft_from_name
PUBLIC :: enforce_input_dft, write_dft_name
PUBLIC :: get_dft_name, get_dft_short, get_dft_long,&
get_nonlocc_name
PUBLIC :: get_iexch, get_icorr, get_igcx, get_igcc, get_meta, get_metac, get_inlc
PUBLIC :: reset_dft
PUBLIC :: dft_is_gradient, dft_is_meta, dft_is_hybrid, dft_is_nonlocc, igcc_is_lyp
PUBLIC :: set_auxiliary_flags
!
! additional subroutines/functions for hybrid functionals
PUBLIC :: start_exx, stop_exx, get_exx_fraction, exx_is_active, scan_exx
PUBLIC :: set_exx_fraction, dft_force_hybrid
PUBLIC :: set_screening_parameter, get_screening_parameter
PUBLIC :: set_gau_parameter, get_gau_parameter
!
! additional subroutines/functions for finite size corrections
PUBLIC :: dft_has_finite_size_correction, set_finite_size_volume
PUBLIC :: get_finite_size_cell_volume
! rpa specific
PUBLIC :: init_dft_exxrpa, enforce_dft_exxrpa
!
! driver subroutines computing XC
PUBLIC :: is_libxc
PUBLIC :: nlc
!
! PRIVATE variables defining the DFT functional
!
PRIVATE :: iexch, icorr, igcx, igcc, imeta, imetac, inlc
PRIVATE :: dft, discard_input_dft
PRIVATE :: isgradient, ismeta, ishybrid
PRIVATE :: exx_fraction, exx_started
PRIVATE :: has_finite_size_correction, &
finite_size_cell_volume, finite_size_cell_volume_set
!
CHARACTER(LEN=25) :: dft = 'not set'
!
! ------------------------------------------------------------------------
! "dft" is the exchange-correlation functional label, as set by the user,
! using either set_dft_from_name or set_dft_from_indices. It can contain
! either the short names or a series of the keywords listed below.
! All operations on names are case-insensitive.
!
! short name complete name Short description
! "pz" = "sla+pz" = Perdew-Zunger LDA
! "bp" = "b88+p86" = Becke-Perdew grad.corr.
! "pw91" = "sla+pw+ggx+ggc" = PW91 (aka GGA)
! "blyp" = "sla+b88+lyp+blyp" = BLYP
! "pbe" = "sla+pw+pbx+pbc" = PBE
! "revpbe"= "sla+pw+rpb+pbc" = revPBE (Zhang-Yang)
! "pw86pbe" = "sla+pw+pw86+pbc" = PW86 exchange + PBE correlation
! "b86bpbe" = "sla+pw+b86b+pbc" = B86b exchange + PBE correlation
! "pbesol"= "sla+pw+psx+psc" = PBEsol
! "q2d" = "sla+pw+q2dx+q2dc" = PBEQ2D
! "hcth" = "nox+noc+hcth+hcth" = HCTH/120
! "olyp" = "nox+lyp+optx+blyp" = OLYP
! "wc" = "sla+pw+wcx+pbc" = Wu-Cohen
! "sogga" = "sla+pw+sox+pbec" = SOGGA
! "optbk88"="sla+pw+obk8+p86" = optB88
! "optb86b"="sla+pw+ob86+p86" = optB86
! "ev93" = "sla+pw+evx+nogc" = Engel-Vosko
! "tpss" = "sla+pw+tpss+tpss" = TPSS Meta-GGA
! "m06l" = "nox+noc+m6lx+m6lc" = M06L Meta-GGA
! "tb09" = "sla+pw+tb09+tb09" = TB09 Meta-GGA
! "pbe0" = "pb0x+pw+pb0x+pbc" = PBE0
! "b86bx" = "pb0x+pw+b86x+pbc" = B86bPBE hybrid
! "bhahlyp"="pb0x+pw+b88x+blyp" = Becke half-and-half LYP
! "hse" = "sla+pw+hse+pbc" = Heyd-Scuseria-Ernzerhof (HSE 06, see note below)
! "b3lyp" = B3LYP
! "b3lyp-v1r" = B3LYP-VWN1-RPA
! "x3lyp" = X3LYP
! "vwn-rpa" = VWN LDA using vwn1-rpa parametrization
! "gaupbe"= "sla+pw+gaup+pbc" = Gau-PBE (also "gaup")
! "vdw-df" ="sla+pw+rpb +vdw1" = vdW-DF1
! "vdw-df2" ="sla+pw+rw86+vdw2" = vdW-DF2
! "vdw-df-c09" ="sla+pw+c09x+vdw1" = vdW-DF-C09
! "vdw-df2-c09" ="sla+pw+c09x+vdw2" = vdW-DF2-C09
! "vdw-df-obk8" ="sla+pw+obk8+vdw1" = vdW-DF-obk8 (optB88-vdW)
! "vdw-df-ob86" ="sla+pw+ob86+vdw1" = vdW-DF-ob86 (optB86b-vdW)
! "vdw-df2-b86r" ="sla+pw+b86r+vdw2" = vdW-DF2-B86R (rev-vdw-df2)
! "vdw-df-cx" ="sla+pw+cx13+vdW1" = vdW-DF-cx
! "vdw-df-cx0" ="sla+pw+cx13+vdW1+HF/4" = vdW-DF-cx-0
! "vdw-df2-0" ="sla+pw+rw86+vdw2+HF/4" = vdW-DF2-0
! "vdw-df2-br0" ="sla+pw+b86r+vdW2+HF/4" = vdW-DF2-b86r-0
! "vdw-df-c090" ="sla+pw+c09x+vdw1+HF/4" = vdW-DF-C09-0
! "vdw-df3-opt1" ="sla+pw+w31x+w31c" = vdW-DF3-opt1
! "vdw-df3-opt2" ="sla+pw+w32x+w32c" = vdW-DF3-opt2
! "vdw-df-C6" ="sla+pw+b86r+wc6" = vdW-DF-C6
! "rvv10" = "sla+pw+rw86+pbc+vv10" = rVV10
!
! Any nonconflicting combination of the following keywords is acceptable:
!
! Exchange: "nox" none iexch=0
! "sla" Slater (alpha=2/3) iexch=1 (default)
! "sl1" Slater (alpha=1.0) iexch=2
! "rxc" Relativistic Slater iexch=3
! "oep" Optimized Effective Potential iexch=4
! "hf" Hartree-Fock iexch=5
! "pb0x" (Slater*0.75+HF*0.25) iexch=6 for PBE0 and vdW-DF-cx0 and vdW-DF2-0 etc
! "b3lp" B3LYP(Slater*0.80+HF*0.20) iexch=7
! "kzk" Finite-size corrections iexch=8
! "x3lp" X3LYP(Slater*0.782+HF*0.218) iexch=9
! "kli" KLI aproximation for exx iexch=10
!
! Correlation: "noc" none icorr=0
! "pz" Perdew-Zunger icorr=1 (default)
! "vwn" Vosko-Wilk-Nusair icorr=2
! "lyp" Lee-Yang-Parr icorr=3
! "pw" Perdew-Wang icorr=4
! "wig" Wigner icorr=5
! "hl" Hedin-Lunqvist icorr=6
! "obz" Ortiz-Ballone form for PZ icorr=7
! "obw" Ortiz-Ballone form for PW icorr=8
! "gl" Gunnarson-Lunqvist icorr=9
! "kzk" Finite-size corrections icorr=10
! "vwn-rpa" Vosko-Wilk-Nusair, alt param icorr=11
! "b3lp" B3LYP (0.19*vwn+0.81*lyp) icorr=12
! "b3lpv1r" B3LYP-VWN-1-RPA
! (0.19*vwn_rpa+0.81*lyp) icorr=13
! "x3lp" X3LYP (0.129*vwn_rpa+0.871*lyp)icorr=14
!
! Gradient Correction on Exchange:
! "nogx" none igcx =0 (default)
! "b88" Becke88 (beta=0.0042) igcx =1
! "ggx" Perdew-Wang 91 igcx =2
! "pbx" Perdew-Burke-Ernzenhof exch igcx =3
! "rpb" revised PBE by Zhang-Yang igcx =4
! "hcth" Cambridge exch, Handy et al igcx =5
! "optx" Handy's exchange functional igcx =6
! "pb0x" PBE0 (PBE exchange*0.75) igcx =8
! "b3lp" B3LYP (Becke88*0.72) igcx =9
! "psx" PBEsol exchange igcx =10
! "wcx" Wu-Cohen igcx =11
! "hse" HSE screened exchange igcx =12
! "rw86" revised PW86 igcx =13
! "pbe" same as PBX, back-comp. igcx =14
! "c09x" Cooper 09 igcx =16
! "sox" sogga igcx =17
! "q2dx" Q2D exchange grad corr igcx =19
! "gaup" Gau-PBE hybrid exchange igcx =20
! "pw86" Perdew-Wang (1986) exchange igcx =21
! "b86b" Becke (1986) exchange igcx =22
! "obk8" optB88 exchange igcx =23
! "ob86" optB86b exchange igcx =24
! "evx" Engel-Vosko exchange igcx =25
! "b86r" revised Becke (b86b) igcx =26
! "cx13" consistent exchange igcx =27
! "x3lp" X3LYP (Becke88*0.542 +
! Perdew-Wang91*0.167) igcx =28
! "cx0" vdW-DF-cx+HF/4 (cx13-0) igcx =29
! "r860" rPW86+HF/4 (rw86-0) igcx =30 (for DF0)
! "cx0p" vdW-DF-cx+HF/5 (cx13-0p) igcx =31
! "ahcx" vdW-DF-cx based not yet in use igcx =32 reserved PH
! "ahf2" vdW-DF2 based not yet in use igcx =33 reserved PH
! "ahpb" PBE based not yet in use igcx =34 reserved PH
! "ahps" PBE-sol based not in use igcx =35 reserved PH
! "cx14" Exporations igcx =36 reserved PH
! "cx15" Exporations igcx =37 reserved PH
! "br0" vdW-DF2-b86r+HF/4 (b86r-0) igcx =38
! "cx16" Exporations igcx =39 reserved PH
! "c090" vdW-DF-c09+HF/4 (c09-0) igcx =40
! "b86x" B86b exchange * 0.75 igcx =41
! "b88x" B88 exchange * 0.50 igcx =42
! "beex" BEE exchange igcx =43
! "rpbe" Hammer-Hansen-Norskov igcx =44
! "w31x" vdW-DF3-opt1 exchange igcx =45
! "w32x" vdW-DF3-opt2 exchange igcx =46
!
! Gradient Correction on Correlation:
! "nogc" none igcc =0 (default)
! "p86" Perdew86 igcc =1
! "ggc" Perdew-Wang 91 corr. igcc =2
! "blyp" Lee-Yang-Parr igcc =3
! "pbc" Perdew-Burke-Ernzenhof corr igcc =4
! "hcth" Cambridge corr, Handy et al igcc =5
! "b3lp" B3LYP (Lee-Yang-Parr*0.81) igcc =7
! "psc" PBEsol corr igcc =8
! "pbe" same as PBX, back-comp. igcc =9
! "q2dc" Q2D correlation grad corr igcc =12
! "x3lp" X3LYP (Lee-Yang-Parr*0.871) igcc =13
! "beec" BEE correlation igcc =14
!
! Meta-GGA functionals
! "tpss" TPSS Meta-GGA imeta=1
! "m6lx" M06L Meta-GGA imeta=2
! "tb09" TB09 Meta-GGA imeta=3
! "+meta" activate MGGA even without MGGA-XC imeta=4
! "scan" SCAN Meta-GGA imeta=5
! "sca0" SCAN0 Meta-GGA imeta=6
!
! van der Waals functionals (nonlocal term only)
! "nonlc" none inlc =0 (default)
!--------------inlc = 1 to inlc = 25 reserved for vdW-DF--------------
! "vdw1" vdW-DF1 inlc =1
! "vdw2" vdW-DF2 inlc =2
! "w31c" vdW-DF3-opt1 inlc =3
! "w32c" vdW-DF3-opt2 inlc =4
! "wc6" vdW-DF-C6 inlc =5
!---------------------------------------------------------------------
! "vv10" rVV10 inlc =26
!
! Meta-GGA with van der Waals
! "rvv10-scan" rVV10 (with b=15.7) and scan inlc=26 (PRX 6, 041005 (2016))
!
! Note: as a rule, all keywords should be unique, and should be different
! from the short name, but there are a few exceptions.
!
! References:
! pz J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
! vwn S.H.Vosko, L.Wilk, M.Nusair, Can.J.Phys. 58,1200(1980)
! vwn1-rpa S.H.Vosko, L.Wilk, M.Nusair, Can.J.Phys. 58,1200(1980)
! wig E.P.Wigner, Trans. Faraday Soc. 34, 67 (1938)
! hl L.Hedin and B.I.Lundqvist, J. Phys. C4, 2064 (1971)
! gl O.Gunnarsson and B.I.Lundqvist, PRB 13, 4274 (1976)
! pw J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
! obpz G.Ortiz and P.Ballone, PRB 50, 1391 (1994)
! obpw as above
! b88 A.D.Becke, PRA 38, 3098 (1988)
! p86 J.P.Perdew, PRB 33, 8822 (1986)
! pw86 J.P.Perdew, PRB 33, 8800 (1986)
! b86b A.D.Becke, J.Chem.Phys. 85, 7184 (1986)
! ob86 Klimes, Bowler, Michaelides, PRB 83, 195131 (2011)
! b86r I. Hamada, Phys. Rev. B 89, 121103(R) (2014)
! w31x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! w32x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! pbe J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
! pw91 J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)
! blyp C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)
! hcth Handy et al, JCP 109, 6264 (1998)
! olyp Handy et al, JCP 116, 5411 (2002)
! revPBE Zhang and Yang, PRL 80, 890 (1998)
! pbesol J.P. Perdew et al., PRL 100, 136406 (2008)
! q2d L. Chiodo et al., PRL 108, 126402 (2012)
! rw86 Eamonn D. Murray et al, J. Chem. Theory Comput. 5, 2754 (2009)
! wc Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
! kzk H.Kwee, S. Zhang, H. Krakauer, PRL 100, 126404 (2008)
! pbe0 J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)
! hse Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 8207 (2003)
! Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
! b3lyp P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch
! J.Phys.Chem 98, 11623 (1994)
! x3lyp X. Xu, W.A Goddard III, PNAS 101, 2673 (2004)
! vdW-DF M. Dion et al., PRL 92, 246401 (2004)
! T. Thonhauser et al., PRL 115, 136402 (2015)
! vdW-DF2 Lee et al., Phys. Rev. B 82, 081101 (2010)
! rev-vdW-DF2 I. Hamada, Phys. Rev. B 89, 121103(R) (2014)
! vdW-DF-cx K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)
! vdW-DF-cx0 K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton and P. Hyldgaard,
! J. Chem. Phys. 146, 234106 (2017)
! vdW-DF-cx0p Y. Jiao, E. Schröder and P. Hyldgaard,
! J. Chem. Phys. 148, 194115 (2018)
! vdW-DF-obk8 Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)
! vdW-DF-ob86 Klimes et al, Phys. Rev. B, 83, 195131 (2011)
! vdW-DF3-opt1 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! vdW-DF3-opt2 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020)
! vdW-DF-C6 K. Berland, D. Chakraborty, and T. Thonhauser, PRB 99, 195418 (2019)
! c09x V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)
! tpss J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria,
! PRL 91, 146401 (2003)
! tb09 F Tran and P Blaha, Phys.Rev.Lett. 102, 226401 (2009)
! scan J Sun, A Ruzsinszky and J Perdew, PRL 115, 36402 (2015)
! scan0 K Hui and J-D. Chai, JCP 144, 44114 (2016)
! sogga Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008)
! m06l Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006)
! gau-pbe J.-W. Song, K. Yamashita, K. Hirao JCP 135, 071103 (2011)
! rVV10 R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013)
! ev93 Engel-Vosko, Phys. Rev. B 47, 13164 (1993)
!
! 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
! in the chemistry community):
! - The range separation in Gaussian is precisely 0.11 bohr^-1,
! instead of 0.106 bohr^-1 in this implementation
! - The gradient scaling relation is a bit more complicated
! [ see: TM Henderson, AF Izmaylov, G Scalmani, and GE Scuseria,
! J. Chem. Phys. 131, 044108 (2009) ]
! These two modifications accounts only for a 1e-5 Ha difference for a
! single He atom. Info by Fabien Bruneval.
!
! NOTE FOR LIBXC USERS: to use libxc functionals you must enforce them from input (use
! 'input_dft' in &system) and write their names in the input string. The order is not
! relevant, neither the separation between one name and the other. The 'XC_' prefix
! is not necessary.
! You can use combinations of qe and libxc functionals, when they are compatible.
!
! ------------------------------------------------------------------------
!
INTEGER, PARAMETER :: notset = -1
!
! internal indices for exchange-correlation
! iexch: type of exchange
! icorr: type of correlation
! igcx: type of gradient correction on exchange
! igcc: type of gradient correction on correlation
! inlc: type of non local correction on correlation
! imeta: type of meta-GGA
INTEGER :: iexch = notset
INTEGER :: icorr = notset
INTEGER :: igcx = notset
INTEGER :: igcc = notset
INTEGER :: imeta = notset
INTEGER :: imetac= notset
INTEGER :: inlc = notset
!
! is_libxc(i)==.TRUE. if the the i-th term of xc is from libxc
LOGICAL :: is_libxc(7)
!
REAL(DP):: exx_fraction = 0.0_DP
REAL(DP):: screening_parameter = 0.0_DP
REAL(DP):: gau_parameter = 0.0_DP
LOGICAL :: islda = .FALSE.
LOGICAL :: isgradient = .FALSE.
LOGICAL :: ismeta = .FALSE.
LOGICAL :: ishybrid = .FALSE.
LOGICAL :: isnonlocc = .FALSE.
LOGICAL :: exx_started = .FALSE.
LOGICAL :: scan_exx = .FALSE.
LOGICAL :: has_finite_size_correction = .FALSE.
LOGICAL :: finite_size_cell_volume_set = .FALSE.
REAL(DP):: finite_size_cell_volume = notset
LOGICAL :: discard_input_dft = .FALSE.
!
INTEGER :: beeftype = -1
INTEGER :: beefvdw = 0
!
INTEGER, PARAMETER :: nxc=8, ncc=10, ngcx=46, ngcc=13, nmeta=6, ncnl=26
CHARACTER(LEN=4) :: exc, corr, gradx, gradc, meta, nonlocc
DIMENSION :: exc(0:nxc), corr(0:ncc), gradx(0:ngcx), gradc(0:ngcc), &
meta(0:nmeta), nonlocc(0:ncnl)
!
DATA exc / 'NOX', 'SLA', 'SL1', 'RXC', 'OEP', 'HF', 'PB0X', 'B3LP', 'KZK' /
DATA corr / 'NOC', 'PZ', 'VWN', 'LYP', 'PW', 'WIG', 'HL', 'OBZ', &
'OBW', 'GL' , 'KZK' /
!
DATA gradx / 'NOGX', 'B88', 'GGX', 'PBX', 'RPB', 'HCTH', 'OPTX', &
'xxxx', 'PB0X', 'B3LP', 'PSX', 'WCX', 'HSE', 'RW86', 'PBE', &
'xxxx', 'C09X', 'SOX', 'xxxx', 'Q2DX', 'GAUP', 'PW86', 'B86B', &
'OBK8', 'OB86', 'EVX', 'B86R', 'CX13', 'X3LP', &
'CX0', 'R860', 'CX0P', 'AHCX', 'AHF2', &
'AHPB', 'AHPS', 'CX14', 'CX15', 'BR0', 'CX16', 'C090', &
'B86X', 'B88X', 'BEEX', 'RPBX', 'W31X', 'W32X' /
!
DATA gradc / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', 'NONE',&
'B3LP', 'PSC', 'PBE', 'xxxx', 'xxxx', 'Q2DC', 'BEEC' /
!
DATA meta / 'NONE', 'TPSS', 'M06L', 'TB09', 'META', 'SCAN', 'SCA0' /
!
DATA nonlocc/ 'NONE', 'VDW1', 'VDW2', 'W31C', 'W32C', 'WC6', 20*'NONE', 'VV10' /
!
#if defined(__LIBXC)
INTEGER :: libxc_major=0, libxc_minor=0, libxc_micro=0
PUBLIC :: libxc_major, libxc_minor, libxc_micro, get_libxc_version
PUBLIC :: get_libxc_flags_exc
LOGICAL :: lxc_hyb = .FALSE.
PRIVATE :: lxc_hyb
#endif
!
CONTAINS
!
!-----------------------------------------------------------------------
SUBROUTINE set_dft_from_name( dft_ )
!-----------------------------------------------------------------------
!! Translates a string containing the exchange-correlation name
!! into internal indices iexch, icorr, igcx, igcc, inlc, imeta.
!
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: dft_
INTEGER :: len, l, i
CHARACTER(len=150):: dftout
LOGICAL :: dft_defined
LOGICAL :: check_libxc
#if defined(__LIBXC)
INTEGER :: ii, id_vec(6), n_ext_params
TYPE(xc_f03_func_t) :: xc_func03
TYPE(xc_f03_func_info_t) :: xc_info03
#endif
CHARACTER(LEN=1), EXTERNAL :: capital
INTEGER :: save_iexch, save_icorr, save_igcx, save_igcc, save_meta, &
save_metac, save_inlc
!
! Exit if set to discard further input dft
!
IF ( discard_input_dft ) RETURN
!
is_libxc(:) = .FALSE.
!
! save current status of XC indices
!
dft_defined = .FALSE.
!
save_iexch = iexch
save_icorr = icorr
save_igcx = igcx
save_igcc = igcc
save_meta = imeta
save_metac = imetac
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 cases : PZ (LDA is equivalent to PZ)
CASE( 'PZ', 'LDA' )
dft_defined = set_dft_values(1,1,0,0,0,0)
! speciale cases : PW ( LDA with PW correlation )
CASE( 'PW' )
dft_defined = set_dft_values(1,4,0,0,0,0)
! special cases : VWN-RPA
CASE( 'VWN-RPA' )
dft_defined = set_dft_values(1,11,0,0,0,0)
! special cases : OEP no GC part (nor LDA...) and no correlation by default
CASE( 'OEP' )
dft_defined = set_dft_values(4,0,0,0,0,0)
!
CASE( 'KLI' )
dft_defined = set_dft_values(10,0,0,0,0,0)
! special cases : HF no GC part (nor LDA...) and no correlation by default
CASE( 'HF' )
dft_defined = set_dft_values(5,0,0,0,0,0)
! special case : PBE
CASE( 'PBE' )
dft_defined = set_dft_values(1,4,3,4,0,0)
! special case : B88
CASE( 'B88' )
dft_defined = set_dft_values(1,1,1,0,0,0)
! special case : BP = B88 + P86
CASE( 'BP' )
dft_defined = set_dft_values(1,1,1,1,0,0)
! special case : PW91 = GGX + GGC
CASE( 'PW91' )
dft_defined = set_dft_values(1,4,2,2,0,0)
! special case : revPBE
CASE( 'REVPBE' )
dft_defined = set_dft_values(1,4,4,4,0,0)
! special case : PBEsol
CASE( 'PBESOL' )
dft_defined = set_dft_values(1,4,10,8,0,0)
! special cases : BLYP (note, BLYP=>B88)
CASE( 'BLYP' )
dft_defined = set_dft_values(1,3,1,3,0,0)
! Special case optB88
CASE( 'OPTBK88' )
dft_defined = set_dft_values(1,4,23,1,0,0)
! Special case optB86b
CASE( 'OPTB86B' )
dft_defined = set_dft_values(1,4,24,1,0,0)
! special case : PBC = PW + PBC
CASE( 'PBC' )
dft_defined = set_dft_values(1,4,0,4,0,0)
! special case : HCTH
CASE( 'HCTH' )
dft_defined = set_dft_values(0,0,5,5,0,0)
CALL errore( 'set_dft_from_name', 'HCTH yields suspicious results', 1 )
! special case : OLYP = OPTX + LYP
CASE( 'OLYP' )
dft_defined = set_dft_values(0,3,6,3,0,0)
CALL errore( 'set_dft_from_name', 'OLYP yields suspicious results', 1 )
! special case : Wu-Cohen
CASE( 'WC' )
dft_defined = set_dft_values(1,4,11,4,0,0)
! special case : PW86PBE
CASE( 'PW86PBE' )
dft_defined = set_dft_values(1,4,21,4,0,0)
! special case : B86BPBE
CASE( 'B86BPBE' )
dft_defined = set_dft_values(1,4,22,4,0,0)
! special case : PBEQ2D
CASE( 'PBEQ2D', 'Q2D' )
dft_defined = set_dft_values(1,4,19,12,0,0)
! special case : SOGGA = SOX + PBEc
CASE( 'SOGGA' )
dft_defined = set_dft_values(1,4,17,4,0,0)
! special case : Engel-Vosko
CASE( 'EV93' )
dft_defined = set_dft_values(1,4,25,0,0,0)
! special case : RPBE
CASE( 'RPBE' )
dft_defined = set_dft_values(1,4,44,4,0,0)
! special case : PBE0
CASE( 'PBE0' )
dft_defined = set_dft_values(6,4,8,4,0,0)
! special case : B86BPBEX
CASE( 'B86BPBEX' )
dft_defined = set_dft_values(6,4,41,4,0,0)
!
CASE( 'BHAHLYP', 'BHANDHLYP' )
dft_defined = set_dft_values(6,4,42,3,0,0)
! special case : HSE
CASE( 'HSE' )
dft_defined = set_dft_values(1,4,12,4,0,0)
! special case : GAUPBE
CASE( 'GAUP', 'GAUPBE' )
dft_defined = set_dft_values(1,4,20,4,0,0)
! special case : case BEEF (default: BEEF-vdW-DF2)
CASE('BEEF', 'BEEF-VDW')
IF (LEN_TRIM(dftout) .EQ. 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.ne.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 = set_dft_values(1,4,43,14,beefvdw,0)
! Special case vdW-DF
CASE( 'VDW-DF' )
dft_defined = set_dft_values(1,4,4,0,1,0)
! Special case vdW-DF2
CASE( 'VDW-DF2' )
dft_defined = set_dft_values(1,4,13,0,2,0)
! Special case vdW-DF3-opt1
CASE( 'VDW-DF3-OPT1' )
dft_defined = set_dft_values(1,4,45,0,3,0)
! Special case vdW-DF3-opt2
CASE( 'VDW-DF3-OPT2' )
dft_defined = set_dft_values(1,4,46,0,4,0)
! Special case vdW-DF-C6
CASE( 'VDW-DF-C6' )
dft_defined = set_dft_values(1,4,26,0,5,0)
! Special case vdW-DF with C09 exchange
CASE( 'VDW-DF-C09' )
dft_defined = set_dft_values(1,4,16,0,1,0)
! Special case vdW-DF2 with C09 exchange
CASE( 'VDW-DF2-C09' )
dft_defined = set_dft_values(1,4,16,0,2,0)
! Special case vdW-DF-obk8, or vdW-DF + optB88
CASE( 'VDW-DF-OBK8' )
dft_defined = set_dft_values(1,4,23,0,1,0)
! Special case vdW-DF-ob86, or vdW-DF + optB86
CASE( 'VDW-DF-OB86' )
dft_defined = set_dft_values(1,4,24,0,1,0)
! Special case vdW-DF2 with B86R
CASE( 'VDW-DF2-B86R' )
dft_defined = set_dft_values(1,4,26,0,2,0)
! Special case vdW-DF-CX
CASE( 'VDW-DF-CX' )
dft_defined = set_dft_values(1,4,27,0,1,0)
! Special case vdW-DF-CX0
CASE( 'VDW-DF-CX0' )
dft_defined = set_dft_values(6,4,29,0,1,0)
! Special case vdW-DF-CX0P
CASE( 'VDW-DF-CX0P' )
dft_defined = set_dft_values(6,4,31,0,1,0)
! Special case vdW-DF2-0
CASE( 'VDW-DF2-0' )
dft_defined = set_dft_values(6,4,30,0,2,0)
! Special case vdW-DF2-BR0
CASE( 'VDW-DF2-BR0' )
dft_defined = set_dft_values(6,4,38,0,2,0)
! Special case vdW-DF-C090
CASE( 'VDW-DF-C090' )
dft_defined = set_dft_values(6,4,40,0,1,0)
! Special case rVV10
CASE( 'RVV10' )
dft_defined = set_dft_values(1,4,13,4,26,0)
! Special case rVV10+scan
CASE( 'RVV10-SCAN' )
dft_defined = set_dft_values(0,0,0,0,26,5)
! special case : B3LYP hybrid
CASE( 'B3LYP' )
dft_defined = set_dft_values(7,12,9,7,0,0)
! special case : B3LYP-VWN-1-RPA hybrid
CASE( 'B3LYP-V1R' )
dft_defined = set_dft_values(7,13,9,7,0,0)
! special case : X3LYP hybrid
CASE( 'X3LYP' )
dft_defined = set_dft_values(9,14,28,13,0,0)
! special case : TPSS meta-GGA Exc
CASE( 'TPSS' )
dft_defined = set_dft_values(1,4,7,6,0,1)
! special case : TPSS meta-GGA - mgga term only
CASE( 'TPSS-only' )
dft_defined = set_dft_values(0,0,0,0,0,1)
! special case : M06L Meta GGA
CASE( 'M06L' )
dft_defined = set_dft_values(0,0,0,0,0,2)
! special case : TB09 meta-GGA Exc
CASE( 'TB09' )
dft_defined = set_dft_values(0,0,0,0,0,3)
! special case : SCAN Meta GGA
CASE( 'SCAN' )
dft_defined = set_dft_values(0,0,0,0,0,5)
! special case : SCAN0
CASE( 'SCAN0' )
dft_defined = set_dft_values(0,0,0,0,0,6)
! special case : PZ/LDA + null meta-GGA
CASE( 'PZ+META', 'LDA+META' )
dft_defined = set_dft_values(1,1,0,0,0,4)
! special case : PBE + null meta-GGA
CASE( 'PBE+META' )
dft_defined = set_dft_values(1,4,3,4,0,4)
!
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 = set_dft_values(iexch, icorr, igcx, igcc, inlc, imeta)
dftout = exc (iexch) //'-'//corr (icorr) //'-'//gradx (igcx) //'-' &
&//gradc (igcc) //'-'// nonlocc(inlc)
ENDIF
!
! ----------------------------------------------------------------------
! CHECK LIBXC FUNCTIONALS BY INDEX NOTATION, IF PRESENT (USED in PHonon)
! ----------------------------------------------------------------------
!
IF (dftout(1:3) .EQ. 'XC-') THEN
#if defined(__LIBXC)
is_libxc = .FALSE.
!
READ( dftout(4:6), * ) iexch
READ( dftout(8:10), * ) icorr
READ( dftout(12:14), * ) igcx
READ( dftout(16:18), * ) igcc
READ( dftout(20:22), * ) imeta
READ( dftout(24:26), * ) imetac
inlc = 0
!
IF (iexch /= 0) is_libxc(1) = .TRUE.
IF (icorr /= 0) is_libxc(2) = .TRUE.
IF (igcx /= 0) is_libxc(3) = .TRUE.
IF (igcc /= 0) is_libxc(4) = .TRUE.
IF (imeta /= 0) is_libxc(5) = .TRUE.
IF (imetac/= 0) is_libxc(6) = .TRUE.
!
dft_defined = .TRUE.
#else
CALL errore( 'set_dft_from_name', 'libxc functionals needed, but &
&libxc is not active', 1 )
#endif
ENDIF
!
END SELECT
!
!
! ... A temporary fix to keep the q-e input notation for SCAN-functionals
! valid.
#if defined(__LIBXC)
IF (imeta==5 .OR. imeta==6) THEN
IF (imeta==6) scan_exx = .TRUE.
imeta = 263
imetac = 267
is_libxc(5:6) = .TRUE.
ELSEIF (imeta==3) THEN
imeta = 208
imetac = 231
is_libxc(5:6) = .TRUE.
ENDIF
#else
IF (imeta==3 .OR. imeta==5 .OR. imeta==6) &
CALL errore( 'set_dft_from_name', 'libxc needed for this functional', 2 )
#endif
!
!----------------------------------------------------------------
! If the DFT was not yet defined, check every part of the string
!----------------------------------------------------------------
!
IF (.NOT. dft_defined) THEN
!
is_libxc(:) = .FALSE.
!
iexch = matching( dftout, nxc, exc )
icorr = matching( dftout, ncc, corr )
igcx = matching( dftout, ngcx, gradx )
igcc = matching( dftout, ngcc, gradc )
imeta = matching( dftout, nmeta, meta )
imetac = 0
inlc = matching( dftout, ncnl, nonlocc )
!
ENDIF
!
#if defined(__LIBXC)
IF (.NOT. dft_defined) CALL matching_libxc( dftout )
!
!------------------------------------------------------------------
! Checks whether external parameters are required by the libxc
! functionals (if present)
!------------------------------------------------------------------
!
id_vec(1) = iexch ; id_vec(2) = icorr
id_vec(3) = igcx ; id_vec(4) = igcc
id_vec(5) = imeta ; id_vec(6) = imetac
!
n_ext_params = 0
DO ii = 1, 6
IF (is_libxc(ii)) THEN
CALL xc_f03_func_init( xc_func03, id_vec(ii), 1 )
xc_info03 = xc_f03_func_get_info(xc_func03)
n_ext_params = n_ext_params + xc_f03_func_info_get_n_ext_params(xc_info03)
CALL xc_f03_func_end( xc_func03 )
ENDIF
ENDDO
!
IF ( n_ext_params/=0 ) THEN
WRITE( stdout, '(/5X,"WARNING: one or more of the chosen libxc functionals depend",&
&/5X," on external parameters: their correct operation is not guaranteed.")' )
ENDIF
#endif
!
!----------------------------------------------------------------
! Last check
! No more defaults, the code exits if the dft is not defined
!----------------------------------------------------------------
!
! Back compatibility - TO BE REMOVED
!
IF (igcx == 14) igcx = 3 ! PBE -> PBX
IF (igcc == 9) igcc = 4 ! PBE -> PBC
!
IF (igcx == 6) 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.
!
!dft_longname = exc (iexch) //'-'//corr (icorr) //'-'//gradx (igcx) //'-' &
! &//gradc (igcc) //'-'// nonlocc(inlc)
!
CALL set_auxiliary_flags
!
! check dft has not been previously set differently
!
IF (save_iexch /= notset .AND. save_iexch /= iexch) THEN
WRITE(stdout,*) iexch, save_iexch
CALL errore( 'set_dft_from_name', ' conflicting values for iexch', 1 )
ENDIF
IF (save_icorr /= notset .AND. save_icorr /= icorr) THEN
WRITE(stdout,*) icorr, save_icorr
CALL errore( 'set_dft_from_name', ' conflicting values for icorr', 1 )
ENDIF
IF (save_igcx /= notset .AND. save_igcx /= igcx) THEN
WRITE(stdout,*) igcx, save_igcx
CALL errore( 'set_dft_from_name', ' conflicting values for igcx', 1 )
ENDIF
IF (save_igcc /= notset .AND. save_igcc /= igcc) THEN
WRITE (stdout,*) igcc, save_igcc
CALL errore( 'set_dft_from_name', ' conflicting values for igcc', 1 )
ENDIF
IF (save_meta /= notset .AND. save_meta /= imeta) THEN
WRITE (stdout,*) inlc, save_meta
CALL errore( 'set_dft_from_name', ' conflicting values for imeta', 1 )
ENDIF
IF (save_metac /= notset .AND. save_metac /= imetac) THEN
WRITE (stdout,*) imetac, save_metac
CALL errore( 'set_dft_from_name', ' conflicting values for imetac', 1 )
ENDIF
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 defined(__LIBXC)
IF ( matching == notset ) matching = i
#else
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
ENDIF
ENDDO
!
IF (matching == notset) matching = 0
!
END FUNCTION matching
!
!
#if defined(__LIBXC)
!--------------------------------------------------------------------------------
SUBROUTINE matching_libxc( dft )
!------------------------------------------------------------------------------
!! It spans the libxc functionals and looks for matches with the input dft
!! string. Then stores the corresponding indices.
!! It also makes some compatibility checks.
!
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: dft
!
CHARACTER(LEN=256) :: name
INTEGER :: i, l, prev_len(6), fkind, fkind_v(3), family
INTEGER, PARAMETER :: ID_MAX_LIBXC=600
TYPE(xc_f03_func_t) :: xc_func
TYPE(xc_f03_func_info_t) :: xc_info
LOGICAL, EXTERNAL :: matches
CHARACTER(LEN=1), EXTERNAL :: capital
#if (XC_MAJOR_VERSION > 5)
!workaround to keep compatibility with libxc develop version
INTEGER, PARAMETER :: XC_FAMILY_HYB_GGA = -10
INTEGER, PARAMETER :: XC_FAMILY_HYB_MGGA = -11
#endif
!
prev_len(:) = 1
!
DO i = 1, ID_MAX_LIBXC
!
name = xc_f03_functional_get_name( i )
!
DO l = 1, LEN_TRIM(name)
name(l:l) = capital( name(l:l) )
ENDDO
!
IF ( TRIM(name) == '' ) CYCLE
!
IF ( matches(TRIM(name), TRIM(dft)) ) THEN
!
!WRITE(*, '("matches libxc",i2,2X,A,2X,A)') i, TRIM(name), TRIM(dft)
!
fkind=-100 ; family=-100
CALL xc_f03_func_init( xc_func, i, 1 )
xc_info = xc_f03_func_get_info( xc_func )
fkind = xc_f03_func_info_get_kind( xc_info )
family = xc_f03_func_info_get_family( xc_info )
IF ( matches('HYB_', TRIM(name)) ) THEN
lxc_hyb = .TRUE.
exx_fraction = xc_f03_hyb_exx_coef( xc_func )
ENDIF
CALL xc_f03_func_end( xc_func )
!
SELECT CASE( family )
CASE( XC_FAMILY_LDA )
IF (fkind==XC_EXCHANGE .OR. fkind==XC_EXCHANGE_CORRELATION) THEN
IF ( LEN(TRIM(name)) > prev_len(1) ) iexch = i
is_libxc(1) = .TRUE.
prev_len(1) = LEN(TRIM(name))
ELSEIF (fkind==XC_CORRELATION) THEN
IF ( LEN(TRIM(name)) > prev_len(2) ) icorr = i
is_libxc(2) = .TRUE.
prev_len(2) = LEN(TRIM(name))
ENDIF
fkind_v(1) = fkind
!
CASE( XC_FAMILY_GGA, XC_FAMILY_HYB_GGA )
IF (fkind==XC_EXCHANGE .OR. fkind==XC_EXCHANGE_CORRELATION) THEN
IF ( LEN(TRIM(name)) > prev_len(3) ) igcx = i
is_libxc(3) = .TRUE.
prev_len(3) = LEN(TRIM(name))
ELSEIF (fkind==XC_CORRELATION) THEN
IF ( LEN(TRIM(name)) > prev_len(4) ) igcc = i
is_libxc(4) = .TRUE.
prev_len(4) = LEN(TRIM(name))
ENDIF
fkind_v(2) = fkind
!
CASE( XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA )
IF (fkind==XC_EXCHANGE .OR. fkind==XC_EXCHANGE_CORRELATION) THEN
IF ( LEN(TRIM(name)) > prev_len(5) ) imeta = i
is_libxc(5) = .TRUE.
prev_len(5) = LEN(TRIM(name))
ELSEIF (fkind==XC_CORRELATION) THEN
IF ( LEN(TRIM(name)) > prev_len(6) ) imetac = i
is_libxc(6) = .TRUE.
prev_len(6) = LEN(TRIM(name))
ENDIF
fkind_v(3) = fkind
!
END SELECT
!
ENDIF
!
ENDDO
!
! ... overlaps check (between qe and libxc names)
!
IF (ANY(.NOT.is_libxc(:)).AND.ANY(is_libxc(:))) CALL check_overlaps_qe_libxc( dft )
!
! ... Compatibility checks
!
! LDA:
IF (icorr/=0 .AND. fkind_v(1)==XC_EXCHANGE_CORRELATION) &
CALL infomsg( 'matching_libxc', 'WARNING: an EXCHANGE+CORRELATION functional has &
&been found together with a correlation one (LDA)' )
! GGA:
IF (igcc/=0 .AND. fkind_v(2)==XC_EXCHANGE_CORRELATION) &
CALL infomsg( 'matching_libxc', 'WARNING: an EXCHANGE+CORRELATION functional has &
&been found together with a correlation one (GGA)' )
!
IF ( (is_libxc(3).AND.iexch/=0) .OR. (is_libxc(4).AND. icorr/=0) ) &
CALL infomsg( 'matching_libxc', 'WARNING: an LDA functional has been found, but &
&libxc GGA functionals already include the LDA part' )
! mGGA:
! (imeta defines both exchange and correlation term for q-e mGGA functionals)
IF (imeta/=0 .AND. (.NOT. is_libxc(5)) .AND. imetac/=0) &
CALL errore( 'matching_libxc', 'Two conflicting metaGGA functionals &
&have been found', 1 )
!
IF (imetac/=0 .AND. fkind_v(3)==XC_EXCHANGE_CORRELATION) &
CALL infomsg( 'matching_libxc', 'WARNING: an EXCHANGE+CORRELATION functional has &
&been found together with a correlation one (mGGA)' )
!
END SUBROUTINE matching_libxc
!
!--------------------------------------------------------------------------
SUBROUTINE check_overlaps_qe_libxc( dft )
!------------------------------------------------------------------------
!! It fixes eventual overlap issues between qe and libxc names when qe and
!! libxc functionals are used together.
!
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: dft
!
CHARACTER(LEN=4) :: qe_name
CHARACTER(LEN=256) :: lxc_name
INTEGER :: i, l, ch, qedft, nlxc
INTEGER :: id_vec(6)
LOGICAL, EXTERNAL :: matches
CHARACTER(LEN=1), EXTERNAL :: capital
!
id_vec(1)=iexch ; id_vec(2)=icorr
id_vec(3)=igcx ; id_vec(4)=igcc
id_vec(5)=imeta ; id_vec(6)=imetac
!
DO ch = 1, 5
IF (.NOT.is_libxc(ch)) THEN
!
SELECT CASE( ch )
CASE( 1 )
qe_name = exc(iexch)
CASE( 2 )
qe_name = corr(icorr)
CASE( 3 )
qe_name = gradx(igcx)
CASE( 4 )
qe_name = gradc(igcc)
CASE( 5 )
qe_name = meta(imeta)
END SELECT
!
qedft = 0
i = 0
DO WHILE ( i < LEN_TRIM(dft) )
i = i + 1
IF ( matches( TRIM(qe_name), TRIM(dft(i:i+1)) ) ) THEN
qedft = qedft + 1
i = i + 1
ELSEIF (matches( TRIM(qe_name), TRIM(dft(i:i+2)) ) ) THEN
qedft = qedft + 1
i = i + 2
ELSEIF (matches( TRIM(qe_name), TRIM(dft(i:i+3)) ) ) THEN
qedft = qedft + 1
i = i + 3
ENDIF
ENDDO
!
nlxc = 0
DO i = 1, 6
IF (is_libxc(i)) THEN
lxc_name = xc_f03_functional_get_name( id_vec(i) )
DO l = 1, LEN_TRIM(lxc_name)
lxc_name(l:l) = capital( lxc_name(l:l) )
ENDDO
IF (matches( TRIM(qe_name), TRIM(lxc_name))) nlxc = nlxc + 1
ENDIF
ENDDO
!
IF (qedft == nlxc) id_vec(ch) = 0
!
ENDIF
ENDDO
!
iexch = id_vec(1) ; icorr = id_vec(2)
igcx = id_vec(3) ; igcc = id_vec(4)
imeta = id_vec(5) ; imetac = id_vec(6)
!
END SUBROUTINE
#endif
!
!
!-----------------------------------------------------------------------
SUBROUTINE set_auxiliary_flags
!-----------------------------------------------------------------------
!! Set logical flags describing the complexity of the xc functional
!! define the fraction of exact exchange used by hybrid fuctionals.
!
isnonlocc = (inlc > 0)
ismeta = (imeta+imetac > 0)
isgradient= (igcx > 0) .OR. (igcc > 0) .OR. ismeta .OR. isnonlocc
islda = (iexch> 0) .AND. (icorr > 0) .AND. .NOT. isgradient
! PBE0/DF0
IF ( iexch==6 .OR. igcx == 8 ) exx_fraction = 0.25_DP
! CX0P
IF ( iexch==6 .AND. igcx ==31 ) exx_fraction = 0.20_DP
! B86BPBEX
IF ( iexch==6 .AND. igcx ==41 ) exx_fraction = 0.25_DP
! BHANDHLYP
IF ( iexch==6 .AND. igcx ==42 ) exx_fraction = 0.50_DP
! HSE
IF ( igcx ==12 ) THEN
exx_fraction = 0.25_DP
screening_parameter = 0.106_DP
ENDIF
! gau-pbe
IF ( igcx ==20 ) THEN
exx_fraction = 0.24_DP
gau_parameter = 0.150_DP
ENDIF
! HF or OEP
IF ( iexch==4 .OR. iexch==5 ) exx_fraction = 1.0_DP
! B3LYP or B3LYP-VWN-1-RPA
IF ( iexch == 7 ) exx_fraction = 0.2_DP
! X3LYP
IF ( iexch == 9 ) exx_fraction = 0.218_DP
!
ishybrid = ( exx_fraction /= 0.0_DP )
!
has_finite_size_correction = ( iexch==8 .OR. icorr==10)
!
RETURN
!
END SUBROUTINE set_auxiliary_flags
!
!
!-----------------------------------------------------------------------
LOGICAL FUNCTION set_dft_values( i1, i2, i3, i4, i5, i6 )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
INTEGER :: i1, i2, i3, i4, i5, i6
!
iexch = i1
icorr = i2
igcx = i3
igcc = i4
inlc = i5
imeta = i6
imetac= 0
!
set_dft_values = .TRUE.
!
RETURN
!
END FUNCTION set_dft_values
!
!
!-----------------------------------------------------------------------
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
!
!
!-----------------------------------------------------------------------
SUBROUTINE enforce_dft_exxrpa( )
!---------------------------------------------------------------------
!
IMPLICIT NONE
!
!character(len=*), intent(in) :: dft_
!logical, intent(in), optional :: nomsg
!
iexch = 0; icorr = 0; igcx = 0; igcc = 0
exx_fraction = 1.0_DP
ishybrid = ( exx_fraction /= 0.0_DP )
!
WRITE(stdout,'(/,5x,a)') "XC functional enforced to be EXXRPA"
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_dft_exxrpa
!
!
!-----------------------------------------------------------------------
SUBROUTINE init_dft_exxrpa( )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
exx_fraction = 1.0_DP
ishybrid = ( exx_fraction /= 0.0_DP )
!
WRITE(stdout,'(/,5x,a)') "Only exx_fraction is set to 1.d0"
WRITE(stdout,'(5x,a)') "XC functional still not changed"
!
CALL write_dft_name
!
RETURN
!
END SUBROUTINE init_dft_exxrpa
!
!
!-----------------------------------------------------------------------
SUBROUTINE start_exx
IF (.NOT. ishybrid) &
CALL errore( 'start_exx', 'dft is not hybrid, wrong call', 1 )
exx_started = .TRUE.
END SUBROUTINE start_exx
!-----------------------------------------------------------------------
SUBROUTINE stop_exx
IF (.NOT. ishybrid) &
CALL errore( 'stop_exx', 'dft is not hybrid, wrong call', 1 )
exx_started = .FALSE.
END SUBROUTINE stop_exx
!-----------------------------------------------------------------------
SUBROUTINE dft_force_hybrid( request )
LOGICAL,OPTIONAL,INTENT(INOUT) :: request
LOGICAL :: aux
IF (PRESENT(request)) THEN
aux = ishybrid
ishybrid = request
request = aux
ELSE
ishybrid= .TRUE.
ENDIF
END SUBROUTINE dft_force_hybrid
!-----------------------------------------------------------------------
FUNCTION exx_is_active()
LOGICAL exx_is_active
exx_is_active = exx_started
END FUNCTION exx_is_active
!-----------------------------------------------------------------------
SUBROUTINE set_exx_fraction( exxf_ )
IMPLICIT NONE
REAL(DP) :: exxf_
exx_fraction = exxf_
WRITE( stdout,'(5x,a,f6.2)') 'EXX fraction changed: ', exx_fraction
END SUBROUTINE set_exx_fraction
!---------------------------------------------------------------------
SUBROUTINE set_screening_parameter( scrparm_ )
IMPLICIT NONE
REAL(DP):: scrparm_
screening_parameter = scrparm_
WRITE( stdout,'(5x,a,f12.7)') 'EXX Screening parameter changed: ', &
& screening_parameter
END SUBROUTINE set_screening_parameter
!----------------------------------------------------------------------
FUNCTION get_screening_parameter()
REAL(DP):: get_screening_parameter
get_screening_parameter = screening_parameter
RETURN
END FUNCTION get_screening_parameter
!---------------------------------------------------------------------
SUBROUTINE set_gau_parameter( gauparm_ )
IMPLICIT NONE
REAL(DP):: gauparm_
gau_parameter = gauparm_
WRITE( stdout,'(5x,a,f12.7)') 'EXX Gau parameter changed: ', &
& gau_parameter
END SUBROUTINE set_gau_parameter
!----------------------------------------------------------------------
FUNCTION get_gau_parameter()
REAL(DP):: get_gau_parameter
get_gau_parameter = gau_parameter
RETURN
END FUNCTION get_gau_parameter
!-----------------------------------------------------------------------
FUNCTION get_iexch()
INTEGER get_iexch
get_iexch = iexch
RETURN
END FUNCTION get_iexch
!-----------------------------------------------------------------------
FUNCTION get_icorr()
INTEGER get_icorr
get_icorr = icorr
RETURN
END FUNCTION get_icorr
!-----------------------------------------------------------------------
FUNCTION get_igcx()
INTEGER get_igcx
get_igcx = igcx
RETURN
END FUNCTION get_igcx
!-----------------------------------------------------------------------
FUNCTION get_igcc()
INTEGER get_igcc
get_igcc = igcc
RETURN
END FUNCTION get_igcc
!-----------------------------------------------------------------------
FUNCTION get_meta()
INTEGER get_meta
get_meta = imeta
RETURN
END FUNCTION get_meta
!
FUNCTION get_metac()
INTEGER get_metac
get_metac = imetac
RETURN
END FUNCTION get_metac
!-----------------------------------------------------------------------
SUBROUTINE reset_dft()
iexch = notset ; icorr = notset
igcx = notset ; igcc = notset
imeta = notset ; imetac = notset
END SUBROUTINE
!-----------------------------------------------------------------------
FUNCTION get_inlc()
INTEGER get_inlc
get_inlc = inlc
RETURN
END FUNCTION get_inlc
!-----------------------------------------------------------------------
FUNCTION get_nonlocc_name()
CHARACTER(10) get_nonlocc_name
get_nonlocc_name = TRIM(nonlocc(inlc))
RETURN
END FUNCTION get_nonlocc_name
!-----------------------------------------------------------------------
FUNCTION dft_is_nonlocc()
LOGICAL :: dft_is_nonlocc
dft_is_nonlocc = isnonlocc
RETURN
END FUNCTION dft_is_nonlocc
!-----------------------------------------------------------------------
FUNCTION get_exx_fraction()
REAL(DP) :: get_exx_fraction
get_exx_fraction = exx_fraction
RETURN
END FUNCTION get_exx_fraction
!-----------------------------------------------------------------------
FUNCTION get_dft_name()
CHARACTER(LEN=25) :: get_dft_name
get_dft_name = dft
RETURN
END FUNCTION get_dft_name
!-----------------------------------------------------------------------
FUNCTION dft_is_gradient()
LOGICAL :: dft_is_gradient
dft_is_gradient = isgradient
RETURN
END FUNCTION dft_is_gradient
!-----------------------------------------------------------------------
FUNCTION dft_is_meta()
LOGICAL :: dft_is_meta
dft_is_meta = ismeta
RETURN
END FUNCTION dft_is_meta
!-----------------------------------------------------------------------
FUNCTION dft_is_hybrid()
LOGICAL :: dft_is_hybrid
dft_is_hybrid = ishybrid
RETURN
END FUNCTION dft_is_hybrid
!-----------------------------------------------------------------------
FUNCTION igcc_is_lyp()
LOGICAL :: igcc_is_lyp
igcc_is_lyp = (get_igcc()==3 .OR. get_igcc()==7 .OR. get_igcc()==13)
RETURN
END FUNCTION igcc_is_lyp
!-----------------------------------------------------------------------
FUNCTION dft_has_finite_size_correction()
LOGICAL :: dft_has_finite_size_correction
dft_has_finite_size_correction = has_finite_size_correction
RETURN
END FUNCTION dft_has_finite_size_correction
!-----------------------------------------------------------------------
SUBROUTINE set_finite_size_volume( volume )
REAL, INTENT(IN) :: volume
IF (.NOT. has_finite_size_correction) &
CALL errore( 'set_finite_size_volume', &
'dft w/o finite_size_correction, wrong call', 1 )
IF (volume <= 0.d0) &
CALL errore( 'set_finite_size_volume', &
'volume is not positive, check omega and/or nk1,nk2,nk3', 1 )
finite_size_cell_volume = volume
finite_size_cell_volume_set = .TRUE.
END SUBROUTINE set_finite_size_volume
!-----------------------------------------------------------------------
!
SUBROUTINE get_finite_size_cell_volume( is_present, volume )
LOGICAL, INTENT(OUT) :: is_present
REAL(DP), INTENT(OUT) :: volume
is_present = finite_size_cell_volume_set
volume = -1.d0
IF (is_present) volume = finite_size_cell_volume
END SUBROUTINE get_finite_size_cell_volume
!
!------------------------------------------------------------------------
#if defined(__LIBXC)
SUBROUTINE get_libxc_flags_exc( xc_info, eflag )
! Checks whether Exc is present or not in the output of a libxc
! functional (e.g. TB09)
TYPE(xc_f03_func_info_t) :: xc_info
INTEGER :: ii, flags_tot
INTEGER, INTENT(OUT) :: eflag
flags_tot = xc_f03_func_info_get_flags(xc_info)
eflag = 0
DO ii = 15, 0, -1
IF ( flags_tot-2**ii<0 ) CYCLE
flags_tot = flags_tot-2**ii
IF ( ii==0 ) eflag = 1
ENDDO
RETURN
END SUBROUTINE
#endif
!
!-----------------------------------------------------------------------
SUBROUTINE set_dft_from_indices( iexch_, icorr_, igcx_, igcc_, imeta_, inlc_ )
INTEGER :: iexch_, icorr_, igcx_, igcc_, imeta_, inlc_
IF ( discard_input_dft ) RETURN
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 (inlc == notset) inlc = inlc_
IF (inlc /= inlc_) THEN
write (stdout,*) inlc, inlc_
CALL errore( 'set_dft', ' conflicting values for inlc', 1 )
ENDIF
dft = exc (iexch) //'-'//corr (icorr) //'-'//gradx (igcx) //'-' &
&//gradc (igcc)//'-'//nonlocc (inlc)
! WRITE( stdout,'(a)') dft
CALL set_auxiliary_flags
RETURN
END SUBROUTINE set_dft_from_indices
!
!
!-------------------------------------------------------------------------
FUNCTION get_dft_short()
!---------------------------------------------------------------------
!
CHARACTER(LEN=26) :: get_dft_short
CHARACTER(LEN=26) :: shortname
!
shortname = 'no shortname'
!
IF ( iexch==1 .AND. igcx==0 .AND. igcc==0) THEN
shortname = TRIM(corr(icorr))
ELSEIF (iexch==4 .AND. icorr==0 .AND. igcx==0 .AND. igcc== 0) THEN
shortname = 'OEP'
ELSEIF (iexch==1 .AND. icorr==11 .AND. igcx==0 .AND. igcc== 0) THEN
shortname = 'VWN-RPA'
ELSEIF (iexch==1 .AND. icorr==3 .AND. igcx==1 .AND. igcc== 3) THEN
shortname = 'BLYP'
ELSEIF (iexch==1 .AND. icorr==1 .AND. igcx==1 .AND. igcc== 0) THEN
shortname = 'B88'
ELSEIF (iexch==1 .AND. icorr==1 .AND. igcx==1 .AND. igcc== 1) THEN
shortname = 'BP'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==2 .AND. igcc== 2) THEN
shortname = 'PW91'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==3 .AND. igcc== 4) THEN
shortname = 'PBE'
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==8 .AND. igcc== 4) THEN
shortname = 'PBE0'
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==41.AND. igcc== 4) THEN
shortname = 'B86BPBEX'
ELSEIF (iexch==6 .AND. icorr==4 .AND. igcx==42.AND. igcc== 3) THEN
shortname = 'BHANDHLYP'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==4 .AND. igcc== 4) THEN
shortname = 'revPBE'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==10.AND. igcc== 8) THEN
shortname = 'PBESOL'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==19.AND. igcc==12) THEN
shortname = 'Q2D'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==12.AND. igcc== 4) THEN
shortname = 'HSE'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==20.AND. igcc== 4) THEN
shortname = 'GAUPBE'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==21.AND. igcc== 4) THEN
shortname = 'PW86PBE'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==22.AND. igcc== 4) THEN
shortname = 'B86BPBE'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==11.AND. igcc== 4) THEN
shortname = 'WC'
ELSEIF (iexch==7 .AND. icorr==12 .AND. igcx==9 .AND. igcc== 7) THEN
shortname = 'B3LYP'
ELSEIF (iexch==7 .AND. icorr==13 .AND. igcx==9 .AND. igcc== 7) THEN
shortname = 'B3LYP-V1R'
ELSEIF (iexch==9 .AND. icorr==14 .AND. igcx==28.AND. igcc==13) THEN
shortname = 'X3LYP'
ELSEIF (iexch==0 .AND. icorr==3 .AND. igcx==6 .AND. igcc== 3) THEN
shortname = 'OLYP'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==17.AND. igcc== 4) THEN
shortname = 'SOGGA'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==23.AND. igcc== 1) THEN
shortname = 'OPTBK88'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==24.AND. igcc== 1) THEN
shortname = 'OPTB86B'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==25.AND. igcc== 0) THEN
shortname = 'EV93'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==43 .AND. igcc==14 .AND. inlc==2) THEN
shortname = 'BEEF'
ELSEIF (iexch==5 .AND. icorr==0 .AND. igcx==0 .AND. igcc== 0) THEN
shortname = 'HF'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==44 .AND. igcc== 4) THEN
shortname = 'RPBE'
ENDIF
!
IF (imeta==1) THEN
shortname = 'TPSS'
ELSEIF (imeta == 2) THEN
shortname = 'M06L'
ELSEIF (imeta == 4) THEN
IF ( iexch == 1 .AND. icorr == 1) THEN
shortname = 'PZ+META'
ELSEIF (iexch==1 .AND. icorr==4 .AND. igcx==3 .AND. igcc==4) THEN
shortname = 'PBE+META'
ENDIF
ENDIF
!
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==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'
ENDIF
ELSEIF (inlc==2) THEN
if (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==6 .AND. icorr==4 .AND. igcx==38 .AND. igcc==0) THEN
shortname = 'VDW-DF2-BR0'
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
!
#if defined(__LIBXC)
IF ( ANY(is_libxc(:)) ) THEN
IF (imeta==263 .AND. imetac==267) THEN
shortname = 'SCAN'
IF (scan_exx) shortname = 'SCAN0'
ELSEIF (imeta == 208 .AND. imetac==231) THEN
shortname = 'TB09'
ELSE
shortname = 'XC-000-000-000-000-000-000'
WRITE( shortname(4:6), '(i3.3)' ) iexch
WRITE( shortname(8:10), '(i3.3)' ) icorr
WRITE( shortname(12:14), '(i3.3)' ) igcx
WRITE( shortname(16:18), '(i3.3)' ) igcc
WRITE( shortname(20:22), '(i3.3)' ) imeta
WRITE( shortname(24:26), '(i3.3)' ) imetac
ENDIF
ENDIF
#endif
!
get_dft_short = shortname
!
END FUNCTION get_dft_short
!
!
!---------------------------------------------------------------------
FUNCTION get_dft_long()
!---------------------------------------------------------------------
!
CHARACTER(LEN=25) :: get_dft_long
CHARACTER(LEN=25) :: longname
!
WRITE(longname,'(4a5)') exc(iexch), corr(icorr), gradx(igcx), gradc(igcc)
!
IF ( imeta > 0 ) THEN
longname = longname(1:20)//TRIM(meta(imeta))
ELSEIF ( inlc > 0 ) THEN
longname = longname(1:20)//TRIM(nonlocc(inlc))
ENDIF
!
get_dft_long = longname
!
END FUNCTION get_dft_long
!
!
!-----------------------------------------------------------------------
SUBROUTINE write_dft_name
!-----------------------------------------------------------------------
WRITE( stdout, '(5X,"Exchange-correlation= ",A)') TRIM( dft )
WRITE( stdout, '(27X,"(",I4,3I4,3I4,")")' ) iexch, icorr, igcx, igcc, inlc, imeta, imetac
IF ( get_exx_fraction() > 0.0_dp ) WRITE( stdout, &
'(5X,"EXX-fraction =",F12.2)') get_exx_fraction()
RETURN
END SUBROUTINE write_dft_name
!
!
!-----------------------------------------------------------------------
!------- NONLOCAL CORRECTIONS DRIVERS ----------------------------------
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
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 ( imeta == 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
!
!
#if defined(__LIBXC)
SUBROUTINE get_libxc_version
!
IMPLICIT NONE
!
INTERFACE
SUBROUTINE xc_version( major, minor, micro ) bind(c)
USE iso_c_binding
INTEGER(c_int) :: major, minor, micro
END SUBROUTINE xc_version
END INTERFACE
!
CALL xc_version( libxc_major, libxc_minor, libxc_micro )
!
END SUBROUTINE get_libxc_version
#endif
!
!
END MODULE funct
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