mirror of https://gitlab.com/QEF/q-e.git
Meta-GGA functionals have their own index, distinct from the one used to
classify GGA ones. Some cleanup in functionals-related stuff. Much more is badly needed. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11083 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
9faae71f67
commit
6163ac94d0
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@ -25,7 +25,6 @@ module funct
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! get_igcx
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! get_igcc
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! get_exx_fraction
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! dft_name
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! write_dft_name
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! logical functions: dft_is_gradient
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! dft_is_meta
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@ -46,8 +45,8 @@ module funct
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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, dft_name
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PUBLIC :: init_dft_exxrpa, enforce_dft_exxrpa
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PUBLIC :: get_dft_name, get_iexch, get_icorr, get_igcx, get_igcc, get_inlc
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PUBLIC :: get_dft_name
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PUBLIC :: get_iexch, get_icorr, get_igcx, get_igcc, get_meta, get_inlc
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PUBLIC :: dft_is_gradient, dft_is_meta, dft_is_hybrid, dft_is_nonlocc
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! additional subroutines/functions for hybrid functionals
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@ -58,6 +57,9 @@ module funct
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! additional subroutines/functions for finite size corrections
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PUBLIC :: dft_has_finite_size_correction, set_finite_size_volume
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! rpa specific
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PUBLIC :: init_dft_exxrpa, enforce_dft_exxrpa
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! driver subroutines computing XC
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PUBLIC :: xc, xc_spin, gcxc, gcx_spin, gcc_spin, gcc_spin_more
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PUBLIC :: tau_xc , tau_xc_spin, dmxc, dmxc_spin, dmxc_nc
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@ -70,7 +72,7 @@ module funct
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!
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! PRIVATE variables defining the DFT functional
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!
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PRIVATE :: dft, dft_shortname, iexch, icorr, igcx, igcc, inlc
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PRIVATE :: dft, dft_shortname, iexch, icorr, igcx, igcc, imeta, inlc
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PRIVATE :: discard_input_dft
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PRIVATE :: isgradient, ismeta, ishybrid
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PRIVATE :: exx_fraction, exx_started
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@ -149,7 +151,6 @@ module funct
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! "pbx" Perdew-Burke-Ernzenhof exch igcx =3
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! "rpb" revised PBE by Zhang-Yang igcx =4
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! "hcth" Cambridge exch, Handy et al igcx =5
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! "tpss" TPSS meta-gga igcx =7
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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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@ -158,10 +159,8 @@ module funct
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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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! "tb09" TB09 meta-GGA igcx =15
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! "c09x" Cooper 09 igcx =16
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! "sox" sogga igcx =17
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! "m6lx" M06L exchange Meta-GGA igcx =18
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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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@ -178,14 +177,16 @@ module funct
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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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! "tpss" TPSS meta-gga igcc =6
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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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! "tb09" TB09 meta-GGA igcx =10
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! "m6lc" M06L corr Meta-GGA igcc =11
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! "q2dc" Q2D correlation grad corr igcc =12
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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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!
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! Van der Waals functionals (nonlocal term only)
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! "nonlc" none inlc =0 (default)
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! "vdw1" vdW-DF1 inlc =1
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@ -255,59 +256,54 @@ module funct
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!
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integer, parameter:: notset = -1
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!
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integer :: iexch = notset
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integer :: icorr = notset
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integer :: igcx = notset
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integer :: igcc = notset
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integer :: inlc = notset
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real(DP):: exx_fraction = 0.0_DP
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real(DP):: screening_parameter = 0.0_DP
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real(DP):: gau_parameter = 0.0_DP
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logical :: isgradient = .false.
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logical :: ismeta = .false.
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logical :: ishybrid = .false.
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logical :: exx_started = .false.
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logical :: has_finite_size_correction = .false.
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logical :: finite_size_cell_volume_set = .false.
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real(DP):: finite_size_cell_volume = notset
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logical :: isnonlocc = .false.
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logical :: discard_input_dft = .false.
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!
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! internal indices for exchange-correlation
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! iexch: type of exchange
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! icorr: type of correlation
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! igcx: type of gradient correction on exchange
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! igcc: type of gradient correction on correlation
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! inlc: type of non local correction on correlation
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! inlc: type of meta-GGA
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integer :: iexch = notset
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integer :: icorr = notset
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integer :: igcx = notset
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integer :: igcc = notset
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integer :: imeta = notset
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integer :: inlc = notset
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!
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! ismeta: .TRUE. if gradient correction is of meta-gga type
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! ishybrid: .TRUE. if the xc functional is an HF+DFT hybrid like
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! PBE0, B3LYP, HSE or HF itself
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real(DP):: exx_fraction = 0.0_DP
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real(DP):: screening_parameter = 0.0_DP
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real(DP):: gau_parameter = 0.0_DP
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logical :: islda = .false.
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logical :: isgradient = .false.
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logical :: ismeta = .false.
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logical :: ishybrid = .false.
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logical :: isnonlocc = .false.
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logical :: exx_started = .false.
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logical :: has_finite_size_correction = .false.
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logical :: finite_size_cell_volume_set = .false.
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real(DP):: finite_size_cell_volume = notset
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logical :: discard_input_dft = .false.
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!
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! see comments above and routine "set_dft_from_name" below
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!
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! data
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integer :: nxc, ncc, ngcx, ngcc, ncnl
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parameter (nxc = 8, ncc =10, ngcx =26, ngcc = 12, ncnl=3)
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character (len=4) :: exc, corr
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character (len=4) :: gradx, gradc, nonlocc
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dimension exc (0:nxc), corr (0:ncc), gradx (0:ngcx), gradc (0: ngcc), nonlocc (0: ncnl)
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integer, parameter:: nxc=8, ncc=10, ngcx=26, ngcc=12, nmeta=3, ncnl=3
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character (len=4) :: exc, corr, gradx, gradc, meta, nonlocc
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dimension :: exc (0:nxc), corr (0:ncc), gradx (0:ngcx), gradc (0:ngcc), &
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meta(0:nmeta), nonlocc (0:ncnl)
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data exc / 'NOX', 'SLA', 'SL1', 'RXC', 'OEP', 'HF', 'PB0X', 'B3LP', 'KZK' /
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data exc / 'NOX', 'SLA', 'SL1', 'RXC', 'OEP', 'HF', 'PB0X', 'B3LP', 'KZK' /
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data corr / 'NOC', 'PZ', 'VWN', 'LYP', 'PW', 'WIG', 'HL', 'OBZ', &
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'OBW', 'GL' , 'KZK' /
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data gradx / 'NOGX', 'B88', 'GGX', 'PBX', 'RPB', 'HCTH', 'OPTX',&
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'TPSS', 'PB0X', 'B3LP','PSX', 'WCX', 'HSE', 'RW86', 'PBE', &
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'TB09', 'C09X', 'SOX', 'M6LX', 'Q2DX', 'GAUP', 'PW86', 'B86B', &
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'xxxx', 'PB0X', 'B3LP','PSX', 'WCX', 'HSE', 'RW86', 'PBE', &
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'xxxx', 'C09X', 'SOX', 'xxxx', 'Q2DX', 'GAUP', 'PW86', 'B86B', &
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'OBK8', 'OB86', 'EVX', 'B86R' /
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data gradc / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', 'TPSS',&
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'B3LP', 'PSC', 'PBE', 'TB09', 'M6LC', 'Q2DC' /
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data gradc / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', 'NONE',&
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'B3LP', 'PSC', 'PBE', 'xxxx', 'xxxx', 'Q2DC' /
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data nonlocc / ' ', 'VDW1', 'VDW2', 'VV10' /
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data meta / 'NONE', 'TPSS', 'M06L', 'TB09' /
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data nonlocc/'NONE', 'VDW1', 'VDW2', 'VV10' /
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CONTAINS
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!-----------------------------------------------------------------------
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@ -318,17 +314,12 @@ CONTAINS
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! into internal indices iexch, icorr, igcx, igcc
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!
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implicit none
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! input
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character(len=*) :: dft_
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! local
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character(len=*), intent(in) :: dft_
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integer :: len, l, i
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character (len=50):: dftout
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logical :: dft_defined = .false.
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logical, external :: matches
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character (len=1), external :: capital
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integer :: save_iexch, save_icorr, save_igcx, save_igcc, save_inlc
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!
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integer :: save_iexch, save_icorr, save_igcx, save_igcc, save_meta, save_inlc
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!
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! Exit if discard_input_dft
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!
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@ -340,6 +331,7 @@ CONTAINS
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save_icorr = icorr
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save_igcx = igcx
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save_igcc = igcc
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save_meta = imeta
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save_inlc = inlc
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!
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! convert to uppercase
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@ -353,331 +345,155 @@ CONTAINS
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!
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! ----------------------------------------------
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! FIRST WE CHECK ALL THE SHORT NAMES
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! Note: comparison is now done via exact matching
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! not using function "matches"
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! Note: comparison is done via exact matching
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! ----------------------------------------------
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!
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if ( 'REVPBE' .EQ. TRIM(dftout) ) then
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! special cases : PZ (LDA is equivalent to PZ)
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IF (('PZ' .EQ. TRIM(dftout) ).OR.('LDA' .EQ. TRIM(dftout) )) THEN
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dft_defined = set_dft_values(1,1,0,0,0,0)
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! special cases : OEP no GC part (nor LDA...) and no correlation by default
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else IF ('OEP' .EQ. TRIM(dftout) ) THEN
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dft_defined = set_dft_values(4,0,0,0,0,0)
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! special cases : HF no GC part (nor LDA...) and no correlation by default
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else IF ('HF' .EQ. TRIM(dftout) ) THEN
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dft_defined = set_dft_values(5,0,0,0,0,0)
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else if ('PBE' .EQ. TRIM(dftout) ) then
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! special case : PBE
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dft_defined = set_dft_values(1,4,3,4,0,0)
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! special case : BP = B88 + P86
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else if ('BP'.EQ. TRIM(dftout) ) then
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dft_defined = set_dft_values(1,1,1,1,0,0)
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! special case : PW91 = GGX + GGC
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else if ('PW91'.EQ. TRIM(dftout) ) then
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dft_defined = set_dft_values(1,4,2,2,0,0)
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elseif ( 'REVPBE' .EQ. TRIM(dftout) ) then
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! special case : revPBE
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call set_dft_value (iexch,1) !Default
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call set_dft_value (icorr,4)
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call set_dft_value (igcx, 4)
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call set_dft_value (igcc, 4)
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call set_dft_value (inlc, 0)
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dft_defined = .true.
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dft_defined = set_dft_values(1,4,4,4,0,0)
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else if ('PBESOL'.EQ. TRIM(dftout) ) then
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! special case : PBEsol
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dft_defined = set_dft_values(1,4,10,8,0,0)
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! special cases : BLYP (note, BLYP=>B88)
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else IF ('BLYP' .EQ. TRIM(dftout) ) THEN
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dft_defined = set_dft_values(1,3,1,3,0,0)
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else if ('OPTBK88' .EQ. TRIM(dftout)) then
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! Special case optB88 (without vdW)
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dft_defined = set_dft_values(1,4,23,1,0,0)
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else if ('OPTB86B' .EQ. TRIM(dftout)) then
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! Special case optB86b (without vdW)
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dft_defined = set_dft_values(1,4,24,1,0,0)
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else if ('PBC'.EQ. TRIM(dftout) ) then
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! special case : PBC = PW + PBC
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dft_defined = set_dft_values(1,4,0,4,0,0)
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! special case : HCTH
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else if ('HCTH'.EQ. TRIM(dftout)) then
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dft_defined = set_dft_values(0,0,5,5,0,0)
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! special case : OLYP = OPTX + LYP
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else if ('OLYP'.EQ. TRIM(dftout)) then
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dft_defined = set_dft_values(0,3,6,3,0,0)
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else if ('WC' .EQ. TRIM(dftout) ) then
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! special case : Wu-Cohen
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dft_defined = set_dft_values(1,4,11,4,0,0)
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elseif ('PW86PBE' .EQ. TRIM(dftout) ) then
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! special case : PW86PBE
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call set_dft_value (iexch,1) !Default
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call set_dft_value (icorr,4)
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call set_dft_value (igcx, 21)
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call set_dft_value (igcc, 4)
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call set_dft_value (inlc, 0)
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dft_defined = .true.
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dft_defined = set_dft_values(1,4,21,4,0,0)
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elseif ('B86BPBE' .EQ. TRIM(dftout) ) then
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! special case : B86BPBE
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call set_dft_value (iexch,1) !Default
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call set_dft_value (icorr,4)
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call set_dft_value (igcx, 22)
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call set_dft_value (igcc, 4)
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call set_dft_value (inlc, 0)
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dft_defined = .true.
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dft_defined = set_dft_values(1,4,22,4,0,0)
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else if ('RPBE' .EQ. TRIM(dftout)) then
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else if ('PBEQ2D' .EQ. TRIM(dftout) .OR. 'Q2D'.EQ. TRIM(dftout) ) then
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! special case : PBEQ2D
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dft_defined = set_dft_values(1,4,19,12,0,0)
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! special case : SOGGA = SOX + PBEc
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else if ('SOGGA' .EQ. TRIM(dftout) ) then
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dft_defined = set_dft_values(1,4,17,4,0,0)
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! special case : Engel-Vosko
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else if ( 'EV93' .EQ. TRIM(dftout) ) THEN
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dft_defined = set_dft_values(1,4,25,0,0,0)
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else if ('RPBE' .EQ. TRIM(dftout) ) then
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! special case : RPBE
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call errore('set_dft_from_name', &
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& 'RPBE (Hammer-Hansen-Norskov) not implemented (revPBE is)',1)
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else if ('PBE0'.EQ. TRIM(dftout) ) then
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! special case : PBE0
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call set_dft_value (iexch,6)
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call set_dft_value (icorr,4)
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call set_dft_value (igcx, 8)
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call set_dft_value (igcc, 4)
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call set_dft_value (inlc,0) !Default
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dft_defined = .true.
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dft_defined = set_dft_values(6,4,8,4,0,0)
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else if ('HSE' .EQ. TRIM( dftout) ) then
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! special case : HSE
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call set_dft_value (iexch,1) !Default
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call set_dft_value (icorr,4)
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call set_dft_value (igcx, 12)
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call set_dft_value (igcc, 4)
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call set_dft_value (inlc,0) !Default
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dft_defined = .true.
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dft_defined = set_dft_values(1,4,12,4,0,0)
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else if (matches ('GAUP', dftout) ) then
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else if ( 'GAUP' .EQ. TRIM(dftout) ) then
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! special case : GAUPBE
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call set_dft_value (iexch,1) !Default
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call set_dft_value (icorr,4)
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call set_dft_value (igcx, 20)
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call set_dft_value (igcc, 4)
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call set_dft_value (inlc,0) !Default
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dft_defined = .true.
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dft_defined = set_dft_values(1,4,20,4,0,0)
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else if ('PBESOL'.EQ. TRIM(dftout) ) then
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! special case : PBEsol
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call set_dft_value (iexch,1) !Default
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call set_dft_value (icorr,4)
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call set_dft_value (igcx,10)
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call set_dft_value (igcc, 8)
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call set_dft_value (inlc,0) !Default
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dft_defined = .true.
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else if ('VDW-DF' .EQ. TRIM(dftout)) then
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! Special case vdW-DF
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dft_defined = set_dft_values(1,4,4,0,1,0)
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else if ('RVV10' .EQ. TRIM(dftout) ) then
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! Special case rVV10
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call set_dft_value (iexch, 1)
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call set_dft_value (icorr, 4)
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call set_dft_value (igcx, 13)
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call set_dft_value (igcc, 4)
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call set_dft_value (inlc, 3)
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dft_defined = .true.
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|
||||
else if ('PBEQ2D' .EQ. TRIM(dftout) .OR. 'Q2D'.EQ. TRIM(dftout) ) then
|
||||
! special case : PBEQ2D
|
||||
call set_dft_value (iexch,1) !Default
|
||||
call set_dft_value (icorr,4)
|
||||
call set_dft_value (igcx,19)
|
||||
call set_dft_value (igcc,12)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
else if ('REV-VDW-DF2' .EQ. TRIM(dftout) ) then
|
||||
! Special case vdW-DF2 with B86R (rev-vdW-DF2)
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 26)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc, 2)
|
||||
dft_defined = .true.
|
||||
else if ('VDW-DF-C09' .EQ. TRIM(dftout) ) then
|
||||
! Special case vdW-DF with C09 exchange
|
||||
dft_defined = set_dft_values(1,4,16,0,1,0)
|
||||
|
||||
else if ('VDW-DF3' .EQ. TRIM(dftout)) then
|
||||
! Special case vdW-DF3, or optB88+vdW
|
||||
dft_defined = set_dft_values(1,4,23,0,1,0)
|
||||
|
||||
else if ('VDW-DF4' .EQ. TRIM(dftout) .OR. &
|
||||
'OPTB86B-VDW' .EQ. TRIM(dftout) ) then
|
||||
! Special case vdW-DF4, or optB86b+vdW
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 24)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc, 1)
|
||||
dft_defined = .true.
|
||||
|
||||
else if ('VDW-DF3' .EQ. TRIM(dftout)) then
|
||||
! Special case vdW-DF3, or optB88+vdW
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 23)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc, 1)
|
||||
dft_defined = .true.
|
||||
|
||||
else if ('OPTBK88' .EQ. TRIM(dftout)) then
|
||||
! Special case optB88 (without vdW)
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 23)
|
||||
call set_dft_value (igcc, 1)
|
||||
call set_dft_value (inlc, 0)
|
||||
dft_defined = .true.
|
||||
|
||||
else if ('OPTB86B' .EQ. TRIM(dftout)) then
|
||||
! Special case optB86b (without vdW)
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 24)
|
||||
call set_dft_value (igcc, 1)
|
||||
call set_dft_value (inlc, 0)
|
||||
dft_defined = .true.
|
||||
|
||||
dft_defined = set_dft_values(1,4,24,0,1,0)
|
||||
|
||||
else if ('VDW-DF2-C09' .EQ. TRIM(dftout) ) then
|
||||
! Special case vdW-DF2 with C09 exchange
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 16)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc, 2)
|
||||
dft_defined = .true.
|
||||
|
||||
else if ('VDW-DF-C09' .EQ. TRIM(dftout) ) then
|
||||
! Special case vdW-DF with C09 exchange
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 16)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc, 1)
|
||||
dft_defined = .true.
|
||||
dft_defined = set_dft_values(1,4,16,0,2,0)
|
||||
|
||||
else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
|
||||
! Special case vdW-DF2
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 13)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc, 2)
|
||||
dft_defined = .true.
|
||||
dft_defined = set_dft_values(1,4,13,0,2,0)
|
||||
|
||||
else if ('VDW-DF' .EQ. TRIM(dftout)) then
|
||||
! Special case vdW-DF
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr, 4)
|
||||
call set_dft_value (igcx, 4)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc, 1)
|
||||
dft_defined = .true.
|
||||
else if ('REV-VDW-DF2' .EQ. TRIM(dftout) ) then
|
||||
! Special case vdW-DF2 with B86R (rev-vdW-DF2)
|
||||
dft_defined = set_dft_values(1,4,26,0,2,0)
|
||||
|
||||
else if ('PBE' .EQ. TRIM(dftout) ) then
|
||||
! special case : PBE
|
||||
call set_dft_value (iexch,1) !Default
|
||||
call set_dft_value (icorr,4)
|
||||
call set_dft_value (igcx, 3)
|
||||
call set_dft_value (igcc, 4)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
else if ('WC' .EQ. TRIM(dftout) ) then
|
||||
! special case : Wu-Cohen
|
||||
call set_dft_value (iexch,1) !Default
|
||||
call set_dft_value (icorr,4)
|
||||
call set_dft_value (igcx,11)
|
||||
call set_dft_value (igcc, 4)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
else if ('RVV10' .EQ. TRIM(dftout) ) then
|
||||
! Special case rVV10
|
||||
dft_defined = set_dft_values(1,4,13,4,3,0)
|
||||
|
||||
else if ('B3LYP'.EQ. TRIM(dftout) ) then
|
||||
! special case : B3LYP hybrid
|
||||
call set_dft_value (iexch,7)
|
||||
call set_dft_value (icorr,2)
|
||||
call set_dft_value (igcx, 9)
|
||||
call set_dft_value (igcc, 7)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
else if ('PBC'.EQ. TRIM(dftout) ) then
|
||||
! special case : PBC = PW + PBC
|
||||
call set_dft_value (iexch,1) !Default
|
||||
call set_dft_value (icorr,4)
|
||||
call set_dft_value (igcx,0) !Default
|
||||
call set_dft_value (igcc, 4)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special case : BP = B88 + P86
|
||||
else if ('BP'.EQ. TRIM(dftout) ) then
|
||||
call set_dft_value (iexch,1) !Default
|
||||
call set_dft_value (icorr,1) !Default
|
||||
call set_dft_value (igcx, 1)
|
||||
call set_dft_value (igcc, 1)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special case : PW91 = GGX + GGC
|
||||
else if ('PW91'.EQ. TRIM(dftout) ) then
|
||||
call set_dft_value (iexch,1) !Default
|
||||
call set_dft_value (icorr,4)
|
||||
call set_dft_value (igcx, 2)
|
||||
call set_dft_value (igcc, 2)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special case : HCTH
|
||||
else if ('HCTH'.EQ. TRIM(dftout)) then
|
||||
call set_dft_value(iexch,0) ! contained in hcth
|
||||
call set_dft_value(icorr,0) ! contained in hcth
|
||||
call set_dft_value (igcx,5)
|
||||
call set_dft_value (igcc,5)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special case : OLYP = OPTX + LYP
|
||||
else if ('OLYP'.EQ. TRIM(dftout)) then
|
||||
call set_dft_value(iexch,0) ! contained in optx
|
||||
call set_dft_value(icorr,3)
|
||||
call set_dft_value(igcx, 6)
|
||||
call set_dft_value(igcc, 3)
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
dft_defined = set_dft_values(7,2,9,7,0,0)
|
||||
|
||||
! special case : TPSS meta-GGA Exc
|
||||
else IF ('TPSS'.EQ. TRIM(dftout ) ) THEN
|
||||
CALL set_dft_value( iexch, 1 )
|
||||
CALL set_dft_value( icorr, 4 )
|
||||
CALL set_dft_value( igcx, 7 )
|
||||
CALL set_dft_value( igcc, 6 )
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
dft_defined = set_dft_values(1,4,7,6,0,1)
|
||||
|
||||
! special case : M06L Meta GGA
|
||||
else if ( 'M06L' .EQ. TRIM(dftout) ) THEN
|
||||
dft_defined = set_dft_values(0,0,0,0,0,2)
|
||||
|
||||
! special case : TB09 meta-GGA Exc
|
||||
else IF ('TB09'.EQ. TRIM(dftout ) ) THEN
|
||||
CALL set_dft_value( iexch, 1 )
|
||||
CALL set_dft_value( icorr, 4 )
|
||||
CALL set_dft_value( igcx, 15 )
|
||||
CALL set_dft_value( igcc, 10 )
|
||||
call set_dft_value (inlc,0) !Default
|
||||
|
||||
! special cases : OEP no GC part (nor LDA...) and no correlation by default
|
||||
else IF ('OEP' .EQ. TRIM(dftout) ) THEN
|
||||
call set_dft_value (iexch,4)
|
||||
call set_dft_value (icorr, 0)
|
||||
CALL set_dft_value( igcx, 0 )
|
||||
call set_dft_value (igcc, 0) !Default
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special cases : HF no GC part (nor LDA...) and no correlation by default
|
||||
else IF ('HF' .EQ. TRIM(dftout) ) THEN
|
||||
call set_dft_value (iexch,5)
|
||||
call set_dft_value (icorr, 0)
|
||||
CALL set_dft_value( igcx, 0 )
|
||||
call set_dft_value (igcc, 0) !Default
|
||||
call set_dft_value (inlc,0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special cases : BLYP (note, BLYP=>B88)
|
||||
else IF ('BLYP' .EQ. TRIM(dftout) ) THEN
|
||||
call set_dft_value (iexch,1) !Default
|
||||
call set_dft_value (icorr,3)
|
||||
CALL set_dft_value( igcx, 1 )
|
||||
call set_dft_value (igcc, 3)
|
||||
call set_dft_value (inlc, 0) !Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special cases : PZ (LDA is equivalent to PZ)
|
||||
else IF (('PZ' .EQ. TRIM(dftout) ).OR.('LDA' .EQ. TRIM(dftout) )) THEN
|
||||
call set_dft_value (iexch,1)
|
||||
call set_dft_value (icorr, 1)
|
||||
CALL set_dft_value( igcx, 0)
|
||||
call set_dft_value (igcc, 0)
|
||||
call set_dft_value (inlc,0)
|
||||
dft_defined = .true.
|
||||
|
||||
! special case : SOGGA = SOX + PBEc
|
||||
else if (matches ('SOGGA', dftout) ) then
|
||||
call set_dft_value (iexch, 1)
|
||||
call set_dft_value (icorr,4)
|
||||
call set_dft_value (igcx,17)
|
||||
call set_dft_value (igcc, 4)
|
||||
call set_dft_value (inlc,0) ! Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special case : M06L Meta GGA
|
||||
else if ( matches( 'M06L', dftout ) ) THEN
|
||||
!
|
||||
CALL set_dft_value( iexch, 0 ) ! contained in m6lx
|
||||
CALL set_dft_value( icorr, 0 ) ! contained in m6lc
|
||||
CALL set_dft_value( igcx, 18 )
|
||||
CALL set_dft_value( igcc, 11)
|
||||
call set_dft_value (inlc,0) ! Default
|
||||
dft_defined = .true.
|
||||
|
||||
! special case : Engel-Vosko
|
||||
else if ( matches( 'EV93', dftout ) ) THEN
|
||||
!
|
||||
CALL set_dft_value( iexch, 1 ) !
|
||||
CALL set_dft_value( icorr, 4 ) !
|
||||
CALL set_dft_value( igcx, 25 )
|
||||
CALL set_dft_value( igcc, 0)
|
||||
call set_dft_value (inlc,0) ! Default
|
||||
dft_defined = .true.
|
||||
dft_defined = set_dft_values(0,0,0,0,0,3)
|
||||
|
||||
END IF
|
||||
|
||||
|
|
@ -688,67 +504,30 @@ CONTAINS
|
|||
!
|
||||
if (.not. dft_defined) then
|
||||
|
||||
! write(*,"(A,A)") "Setting by parts: ", TRIM(dftout)
|
||||
|
||||
! exchange
|
||||
iexch = notset
|
||||
do i = 0, nxc
|
||||
if (matches (exc (i), dftout) ) call set_dft_value (iexch, i)
|
||||
enddo
|
||||
if (iexch .eq. notset) call set_dft_value (iexch,0)
|
||||
|
||||
! correlation
|
||||
icorr = notset
|
||||
do i = 0, ncc
|
||||
if (matches (corr (i), dftout) ) call set_dft_value (icorr, i)
|
||||
enddo
|
||||
if (icorr .eq. notset) call set_dft_value (icorr,0)
|
||||
|
||||
! gradient correction, exchange
|
||||
igcx = notset
|
||||
do i = 0, ngcx
|
||||
if (matches (gradx (i), dftout) ) call set_dft_value (igcx, i)
|
||||
enddo
|
||||
if (igcx .eq. notset) call set_dft_value (igcx,0)
|
||||
|
||||
! gradient correction, correlation
|
||||
igcc = notset
|
||||
do i = 0, ngcc
|
||||
if (matches (gradc (i), dftout) ) call set_dft_value (igcc, i)
|
||||
enddo
|
||||
if (igcc .eq. notset) call set_dft_value (igcc,0)
|
||||
|
||||
! non-local correlation
|
||||
! THE LOOP IS REVERSED TO HANDLE THE VDW2 CASE BEFORE THE VDW
|
||||
inlc = notset
|
||||
do i = ncnl ,1, -1
|
||||
if (matches (nonlocc (i), dftout) ) call set_dft_value (inlc, i)
|
||||
enddo
|
||||
if (inlc .eq. notset) call set_dft_value (inlc,0)
|
||||
|
||||
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)
|
||||
inlc = matching (dftout, ncnl, nonlocc)
|
||||
|
||||
endif
|
||||
|
||||
! ----------------------------------------------------------------
|
||||
! Last check
|
||||
! No more defaults, the code exit if the dft is not defined
|
||||
! No more defaults, the code exits if the dft is not defined
|
||||
! ----------------------------------------------------------------
|
||||
|
||||
! Back compatibility - TO BE REMOVED
|
||||
|
||||
if (igcx == 13 .and. iexch /= 1) &
|
||||
call errore('set_dft_from_name','rPW86 no longer contains Slater exchange, add it explicitly',-igcx)
|
||||
|
||||
if (igcx == 14) igcx = 3 ! PBE -> PBX
|
||||
if (igcc == 9) igcc = 4 ! PBE -> PBC
|
||||
|
||||
if (igcx == 6) &
|
||||
call errore('set_dft_from_name','OPTX untested! please test',-igcx)
|
||||
|
||||
if (iexch <=0 .and. &
|
||||
icorr <=0 .and. &
|
||||
igcx <= 0 .and. &
|
||||
igcc <= 0 .and. &
|
||||
inlc <= 0) &
|
||||
if (iexch <=0 .and. icorr <=0 .and. igcx <= 0 .and. igcc <= 0 .and. &
|
||||
imeta <= 0 .and. inlc <= 0) &
|
||||
call errore('set_dft_from_name','No dft definition was found',0)
|
||||
|
||||
!
|
||||
|
|
@ -780,6 +559,10 @@ CONTAINS
|
|||
write (stdout,*) igcc, save_igcc
|
||||
call errore('set_dft_from_name',' conflicting values for igcc',1)
|
||||
end if
|
||||
if (save_meta .ne. notset .and. save_meta .ne. imeta) then
|
||||
write (stdout,*) inlc, save_meta
|
||||
call errore('set_dft_from_name',' conflicting values for imeta',1)
|
||||
end if
|
||||
if (save_inlc .ne. notset .and. save_inlc .ne. inlc) then
|
||||
write (stdout,*) inlc, save_inlc
|
||||
call errore('set_dft_from_name',' conflicting values for inlc',1)
|
||||
|
|
@ -788,21 +571,41 @@ CONTAINS
|
|||
return
|
||||
end subroutine set_dft_from_name
|
||||
!
|
||||
integer function matching(dft, n, name)
|
||||
implicit none
|
||||
integer, intent(in):: n
|
||||
character(len=*), intent(in):: name(0:n)
|
||||
character(len=*), intent(in):: dft
|
||||
logical, external :: matches
|
||||
integer :: i
|
||||
|
||||
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)
|
||||
end if
|
||||
endif
|
||||
end do
|
||||
if (matching == notset) matching = 0
|
||||
!
|
||||
end function matching
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine set_auxiliary_flags
|
||||
!-----------------------------------------------------------------------
|
||||
! set logical flags describing the complexity of the xc functional
|
||||
! define the fraction of exact exchange used by hybrid fuctionals
|
||||
!
|
||||
logical, external :: matches
|
||||
|
||||
!! Reversed as before VDW
|
||||
isgradient = ( (igcx > 0) .or. ( igcc > 0) )
|
||||
|
||||
isnonlocc = (inlc > 0)
|
||||
|
||||
ismeta = (igcx == 7) .or. (igcx == 15) .or. (igcx == 18)
|
||||
|
||||
ismeta = (imeta > 0)
|
||||
isgradient= (igcx > 0) .or. (igcc > 0) .or. ismeta .or. isnonlocc
|
||||
islda = (iexch> 0) .and. (icorr > 0) .and. .not. isgradient
|
||||
! PBE0
|
||||
IF ( iexch==6 .or. igcx ==8 ) exx_fraction = 0.25_DP
|
||||
! HSE
|
||||
|
|
@ -818,8 +621,8 @@ CONTAINS
|
|||
! HF or OEP
|
||||
IF ( iexch==4 .or. iexch==5 ) exx_fraction = 1.0_DP
|
||||
!B3LYP
|
||||
IF ( matches( 'B3LP',dft ) .OR. matches( 'B3LYP',dft ) ) &
|
||||
exx_fraction = 0.2_DP
|
||||
IF ( iexch == 7 ) exx_fraction = 0.2_DP
|
||||
!
|
||||
ishybrid = ( exx_fraction /= 0.0_DP )
|
||||
|
||||
has_finite_size_correction = ( iexch==8 .or. icorr==10)
|
||||
|
|
@ -828,21 +631,23 @@ CONTAINS
|
|||
end subroutine set_auxiliary_flags
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine set_dft_value (m, i)
|
||||
logical function set_dft_values (i1,i2,i3,i4,i5,i6)
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
implicit none
|
||||
integer :: m, i
|
||||
! local
|
||||
integer :: i1,i2,i3,i4,i5,i6
|
||||
|
||||
iexch=i1
|
||||
icorr=i2
|
||||
igcx =i3
|
||||
igcc =i4
|
||||
inlc =i5
|
||||
imeta=i6
|
||||
set_dft_values = .true.
|
||||
|
||||
if ( m /= notset .and. m /= i) then
|
||||
write(*, '(A,2I4)') "parameters", m, i
|
||||
call errore ('set_dft_value', 'two conflicting matching values', 1)
|
||||
end if
|
||||
m = i
|
||||
return
|
||||
|
||||
end subroutine set_dft_value
|
||||
end function set_dft_values
|
||||
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine enforce_input_dft (dft_, nomsg)
|
||||
|
|
@ -981,6 +786,12 @@ CONTAINS
|
|||
return
|
||||
end function get_igcc
|
||||
!-----------------------------------------------------------------------
|
||||
function get_meta ()
|
||||
integer get_meta
|
||||
get_meta = imeta
|
||||
return
|
||||
end function get_meta
|
||||
!-----------------------------------------------------------------------
|
||||
function get_inlc ()
|
||||
integer get_inlc
|
||||
get_inlc = inlc
|
||||
|
|
@ -1077,17 +888,20 @@ CONTAINS
|
|||
call set_auxiliary_flags
|
||||
return
|
||||
end subroutine set_dft_from_indices
|
||||
|
||||
!---------------------------------------------------------------------
|
||||
subroutine dft_name(iexch_, icorr_, igcx_, igcc_, inlc_, longname_, shortname_)
|
||||
subroutine dft_name(iexch_, icorr_, igcx_, igcc_, inlc_, imeta_, &
|
||||
longname_, shortname_)
|
||||
!---------------------------------------------------------------------
|
||||
! convert the four indices iexch, icorr, igcx, igcc
|
||||
! into user-readable strings
|
||||
!
|
||||
implicit none
|
||||
integer iexch_, icorr_, igcx_, igcc_, inlc_
|
||||
integer iexch_, icorr_, igcx_, igcc_, imeta_, inlc_
|
||||
character (len=6) :: shortname_
|
||||
character (len=25):: longname_
|
||||
!
|
||||
shortname_ = ' '
|
||||
if (iexch_==1.and.igcx_==0.and.igcc_==0) then
|
||||
shortname_ = corr(icorr_)
|
||||
else if (iexch_==1.and.icorr_==3.and.igcx_==1.and.igcc_==3) then
|
||||
|
|
@ -1118,42 +932,57 @@ CONTAINS
|
|||
shortname_ = 'B3LYP'
|
||||
else if (iexch_==0.and.icorr_==3.and.igcx_==6.and.igcc_==3) then
|
||||
shortname_ = 'OLYP'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==4.and.igcc_==0.and.inlc_==1) then
|
||||
shortname_ = 'VDW-DF'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==13.and.igcc_==0.and.inlc_==2) then
|
||||
shortname_ = 'VDW-DF2'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==16.and.igcc_==0.and.inlc_==1) then
|
||||
shortname_ = 'VDW-DF-C09'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==16.and.igcc_==0.and.inlc_==2) then
|
||||
shortname_ = 'VDW-DF2-C09'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==13.and.igcc_==4.and.inlc_==3) then
|
||||
shortname_ = 'RVV10'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==24.and.igcc_==0.and.inlc_==1) then
|
||||
shortname_ = 'VDW-DF4'
|
||||
! also possible: shortname_ = 'OPTB86B-VDW'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==23.and.igcc_==0.and.inlc_==1) then
|
||||
shortname_ = 'VDW-DF3'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==26.and.igcc_==0.and.inlc_==2) then
|
||||
shortname_ = 'REV-VDW-DF2'
|
||||
else if (iexch_==0.and.icorr_==0.and.igcx_==18.and.igcc_==11) then
|
||||
shortname_ = 'M06L'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==17.and.igcc_==4) then
|
||||
shortname_ = 'SOGGA'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==25.and.igcc_==0) then
|
||||
shortname_ = 'EV93'
|
||||
else
|
||||
shortname_ = ' '
|
||||
end if
|
||||
|
||||
write(longname_,'(5a5)') exc(iexch_),corr(icorr_),gradx(igcx_),gradc(igcc_),nonlocc(inlc_)
|
||||
|
||||
if (imeta_ == 1 ) then
|
||||
shortname_ = 'TPSS'
|
||||
else if (imeta_ == 2) then
|
||||
shortname_ = 'M06L'
|
||||
else if (imeta_ == 3) then
|
||||
shortname_ = 'TB09'
|
||||
end if
|
||||
|
||||
if ( inlc_==1) then
|
||||
if (iexch_==1.and.icorr_==4.and.igcx_==4.and.igcc_==0) then
|
||||
shortname_ = 'VDW-DF'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==16.and.igcc_==0) then
|
||||
shortname_ = 'VDW-DF-C09'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==24.and.igcc_==0) then
|
||||
shortname_ = 'VDW-DF4'
|
||||
! also possible: shortname_ = 'OPTB86B-VDW'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==23.and.igcc_==0) then
|
||||
shortname_ = 'VDW-DF3'
|
||||
end if
|
||||
else if ( inlc_==2) then
|
||||
if (iexch_==1.and.icorr_==4.and.igcx_==13.and.igcc_==0) then
|
||||
shortname_ = 'VDW-DF2'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==16.and.igcc_==0) then
|
||||
shortname_ = 'VDW-DF2-C09'
|
||||
else if (iexch_==1.and.icorr_==4.and.igcx_==26.and.igcc_==0) then
|
||||
shortname_ = 'REV-VDW-DF2'
|
||||
else if ( inlc_==3) then
|
||||
shortname_ = 'RVV10'
|
||||
end if
|
||||
end if
|
||||
|
||||
write(longname_,'(4a5)') exc(iexch_),corr(icorr_),gradx(igcx_),gradc(igcc_)
|
||||
if ( imeta > 0 ) then
|
||||
longname_=longname_(1:20)//trim(meta(imeta_))
|
||||
else if ( inlc_ > 0 ) then
|
||||
longname_=longname_(1:20)//trim(nonlocc(inlc_))
|
||||
end if
|
||||
|
||||
return
|
||||
end subroutine dft_name
|
||||
|
||||
subroutine write_dft_name
|
||||
!-----------------------------------------------------------------------
|
||||
WRITE( stdout, '(5X,"Exchange-correlation = ",A, &
|
||||
& " (",I2,3I3,I2,")")') TRIM( dft ), iexch, icorr, igcx, igcc, inlc
|
||||
& " (",I2,3I3,2I2,")")') TRIM( dft ), iexch,icorr,igcx,igcc,inlc,imeta
|
||||
IF ( get_exx_fraction() > 0.0_dp ) WRITE( stdout, &
|
||||
'(5X,"EXX-fraction =",F12.2)') get_exx_fraction()
|
||||
return
|
||||
|
|
@ -2210,12 +2039,12 @@ subroutine tau_xc (rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c, v3c)
|
|||
|
||||
!_________________________________________________________________________
|
||||
|
||||
if (igcx == 7 .and. igcc == 6) then
|
||||
if (imeta == 1) then
|
||||
call tpsscxc (rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c, v3c)
|
||||
elseif (igcx == 15 .and. igcc == 10) then
|
||||
call tb09cxc (rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c, v3c)
|
||||
elseif (igcx == 18 .and. igcc == 11) then
|
||||
elseif (imeta == 2) then
|
||||
call m06lxc (rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c, v3c)
|
||||
elseif (imeta == 3) then
|
||||
call tb09cxc (rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c, v3c)
|
||||
else
|
||||
call errore('v_xc_meta','wrong igcx and/or igcc',1)
|
||||
end if
|
||||
|
|
@ -2268,7 +2097,7 @@ subroutine tau_xc_spin (rhoup, rhodw, grhoup, grhodw, tauup, taudw, ex, ec,
|
|||
end do
|
||||
|
||||
|
||||
if (igcx == 7 .and. igcc == 6) then
|
||||
if (imeta == 1) then
|
||||
|
||||
call tpsscx_spin(rhoup, rhodw, grhoup2, grhodw2, tauup, &
|
||||
& taudw, ex, v1xup,v1xdw,v2xup,v2xdw,v3xup,v3xdw)
|
||||
|
|
@ -2282,7 +2111,7 @@ subroutine tau_xc_spin (rhoup, rhodw, grhoup, grhodw, tauup, taudw, ex, ec,
|
|||
& v1cup,v1cdw,v2cup_vec,v2cdw_vec,v3cup, v3cdw)
|
||||
|
||||
|
||||
elseif (igcx == 18 .and. igcc == 11) then
|
||||
elseif (imeta == 2) then
|
||||
|
||||
call m06lxc_spin (rhoup, rhodw, grhoup2, grhodw2, tauup, taudw, &
|
||||
& ex, ec, v1xup, v1xdw, v2xup, v2xdw, v3xup, v3xdw, &
|
||||
|
|
@ -2935,5 +2764,5 @@ subroutine evxc_t_vec(rho,rhoc,lsd,length,vxc,exc)
|
|||
|
||||
end subroutine evxc_t_vec
|
||||
|
||||
|
||||
end module funct
|
||||
|
||||
|
|
|
|||
|
|
@ -113,8 +113,7 @@ SUBROUTINE v_xc_meta( rho, rho_core, rhog_core, etxc, vtxc, v, kedtaur )
|
|||
USE lsda_mod, ONLY : nspin
|
||||
USE cell_base, ONLY : omega, alat
|
||||
USE spin_orb, ONLY : domag
|
||||
USE funct, ONLY : xc, xc_spin, tau_xc, tau_xc_spin, &
|
||||
get_igcx, get_igcc
|
||||
USE funct, ONLY : xc, xc_spin, tau_xc, tau_xc_spin, get_meta
|
||||
USE scf, ONLY : scf_type
|
||||
USE mp, ONLY : mp_sum
|
||||
USE mp_bands, ONLY : intra_bgrp_comm
|
||||
|
|
@ -252,7 +251,7 @@ SUBROUTINE v_xc_meta( rho, rho_core, rhog_core, etxc, vtxc, v, kedtaur )
|
|||
!
|
||||
! h contains D(rho*Exc)/D(|grad rho|) * (grad rho) / |grad rho|
|
||||
!
|
||||
if (get_igcx()==7.AND.get_igcc()==6) then ! tpss functional
|
||||
if (get_meta()==1) then ! tpss functional
|
||||
!
|
||||
h(:,k,1) = (v2xup * grhoup(:) + v2cup_vec(:)) * e2
|
||||
h(:,k,2) = (v2xdw * grhodw(:) + v2cdw_vec(:)) * e2
|
||||
|
|
@ -325,6 +324,7 @@ SUBROUTINE v_xc_meta( rho, rho_core, rhog_core, etxc, vtxc, v, kedtaur )
|
|||
RETURN
|
||||
!
|
||||
END SUBROUTINE v_xc_meta
|
||||
!
|
||||
SUBROUTINE v_xc( rho, rho_core, rhog_core, etxc, vtxc, v )
|
||||
!----------------------------------------------------------------------------
|
||||
!
|
||||
|
|
|
|||
|
|
@ -167,7 +167,8 @@ CONTAINS
|
|||
phis, betas, qvan, kindiff, &
|
||||
nlcc, aerhoc, psrhoc, aevtot, psvtot, which_paw_augfun,rel )
|
||||
|
||||
USE funct, ONLY : dft_name, get_iexch, get_icorr, get_igcx, get_igcc, get_inlc
|
||||
USE funct, ONLY : dft_name, get_iexch, get_icorr, get_igcx, &
|
||||
get_igcc, get_inlc, get_meta
|
||||
USE ld1inc, ONLY : zed, file_screen
|
||||
USE paw_type, ONLY : nullify_pseudo_paw, allocate_pseudo_paw
|
||||
USE io_global, ONLY : stdout, ionode, ionode_id
|
||||
|
|
@ -548,8 +549,8 @@ CONTAINS
|
|||
endif
|
||||
!
|
||||
write(pawset_%dft,'(80x)') !fill it with spaces
|
||||
CALL dft_name (get_iexch(), get_icorr(), get_igcx(), get_igcc(), get_inlc(), pawset_%dft, shortname)
|
||||
!
|
||||
CALL dft_name (get_iexch(), get_icorr(), get_igcx(), get_igcc(), &
|
||||
get_inlc(), get_meta(), pawset_%dft, shortname)
|
||||
!
|
||||
! Generate the paw hamiltonian for test (should be equal to the US one)
|
||||
CALL new_paw_hamiltonian (vps, ddd, etot, &
|
||||
|
|
|
|||
Loading…
Reference in New Issue