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quantum-espresso/XClib/qe_dft_list.f90

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!
! Copyright (C) 2021 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 qe_dft_list
!----------------------------------------------------------------------------------
!! Contains the list of functionals available in QE, both single terms (family+type)
!! and combinations.
!! Extra parameters of QE functionals are set in 'xclib_set_auxiliary_flag' and
!! subsequent routines
!
! NOTE: when a dft term slot is filled with 'xxxx' it usually means that the term
! is included in one of the full dft combinations available, but it cannot be
! called by itself.
!
! NOTE: The references and descriptions of each dft are stored in a different
! module in file 'qe_dft_refs.f90', which is used by the program 'xc_infos'.
! If you modify something here, please check consistency there too.
!
USE dft_setting_params, ONLY: notset
!
SAVE
!
INTEGER, PARAMETER :: nxc=10, ncc=14, ngcx=46, ngcc=14, nmeta=6
CHARACTER(LEN=4) :: dft_LDAx_name(0:nxc), dft_LDAc_name(0:ncc), &
dft_GGAx_name(0:ngcx), dft_GGAc_name(0:ngcc), &
dft_MGGA_name(0:nmeta)
!
TYPE dft_label
CHARACTER(LEN=10) :: name
CHARACTER(LEN=10) :: name2
INTEGER :: IDs(6)
END TYPE dft_label
!
INTEGER, PARAMETER :: n_dft=38
TYPE(dft_label) :: dft_full(n_dft)
!
!
!
! LDA exchange terms
DATA dft_LDAx_name / 'NOX', 'SLA', 'SL1', 'RXC', 'OEP', 'HF', 'PB0X', & ! 0 to 6
'B3LP', 'KZK', 'xxxx', 'xxxx' / ! 7 " 10
! LDA correlation terms
DATA dft_LDAc_name / 'NOC', 'PZ', 'VWN', 'LYP', 'PW', 'WIG', 'HL', & ! 0 to 6
'OBZ', 'OBW', 'GL', 'KZK', 'xxxx', 'B3LP','xxxx',& ! 7 " 13
'xxxx' / !14
! GGA exchange terms
DATA dft_GGAx_name / 'NOGX', 'B88', 'GGX', 'PBX', 'REVX', 'HCTH', & ! 0 to 5
'OPTX', 'xxxx', 'PB0X', 'B3LP', 'PSX', 'WCX', & ! 6 " 11
'HSE', 'RW86', 'PBE', 'xxxx', 'C09X', 'SOX', & !12 " 17
'xxxx', 'Q2DX', 'GAUP', 'PW86', 'B86B', 'OBK8', & !18 " 23
'OB86', 'EVX', 'B86R', 'CX13', 'X3LP', 'CX0', & !24 " 29
'R860', 'CX0P', 'AHCX', 'AHF2', 'AHPB', 'AHPS', & !30 " 35
'CX14', 'CX15', 'BR0', 'CX16', 'C090', 'B86X', & !36 " 41
'B88X', 'BEEX', 'HHNX', 'W31X', 'W32X' / !42 " 46
! GGA correlation terms
DATA dft_GGAc_name / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', & ! 0 to 5
'NONE', 'B3LP','PSC', 'PBE' , 'xxxx','xxxx', & ! 6 " 11
'Q2DC', 'xxxx','BEEC' / !12 " 14
! MGGA exchange+correlation terms
DATA dft_MGGA_name / 'NONE', 'TPSS', 'M06L', 'TB09', 'NONE', 'SCAN', & ! 0 to 5
'SCA0' / ! 6
!
!
! ---- Full DFTs ----
!
DATA dft_full(1)%name / 'PZ' /
DATA dft_full(1)%name2 / 'LDA' /
DATA dft_full(1)%IDs(1:6) / 1,1,0,0,0,0 / ! sla+pz
!
DATA dft_full(2)%name / 'PW' /
DATA dft_full(2)%name2 / 'none' /
DATA dft_full(2)%IDs(1:6) / 1,4,0,0,0,0 / ! sla+pw
!
DATA dft_full(3)%name / 'VWN-RPA' /
DATA dft_full(3)%name2 / 'none' /
DATA dft_full(3)%IDs(1:6) / 1,11,0,0,0,0 / ! sla+xxxx[vwn1_rpa]
!
DATA dft_full(4)%name / 'OEP' /
DATA dft_full(4)%name2 / 'none' /
DATA dft_full(4)%IDs(1:6) / 4,0,0,0,0,0 / ! oep
!
DATA dft_full(5)%name / 'KLI' /
DATA dft_full(5)%name2 / 'none' /
DATA dft_full(5)%IDs(1:6) / 10,0,0,0,0,0 / ! kli
!
DATA dft_full(6)%name / 'HF' /
DATA dft_full(6)%name2 / 'none' /
DATA dft_full(6)%IDs(1:6) / 5,0,0,0,0,0 / ! hf
!
DATA dft_full(7)%name / 'PBE' /
DATA dft_full(7)%name2 / 'none' /
DATA dft_full(7)%IDs(1:6) / 1,4,3,4,0,0 / ! sla+pw+pbx+pbc
!
DATA dft_full(8)%name / 'B88' /
DATA dft_full(8)%name2 / 'none' /
DATA dft_full(8)%IDs(1:6) / 1,1,1,0,0,0 / ! sla+pz+b88
!
DATA dft_full(9)%name / 'BP' /
DATA dft_full(9)%name2 / 'none' /
DATA dft_full(9)%IDs(1:6) / 1,1,1,1,0,0 / ! sla+pz+b88+p86
!----
DATA dft_full(10)%name / 'PW91' /
DATA dft_full(10)%name2 / 'none' /
DATA dft_full(10)%IDs(1:6) / 1,4,2,2,0,0 / ! sla+pw+ggx+ggc
!
DATA dft_full(11)%name / 'REVPBE' /
DATA dft_full(11)%name2 / 'none' /
DATA dft_full(11)%IDs(1:6) / 1,4,4,4,0,0 / ! sla+pw+revx+pbc
!
DATA dft_full(12)%name / 'PBESOL' /
DATA dft_full(12)%name2 / 'none' /
DATA dft_full(12)%IDs(1:6) / 1,4,10,8,0,0 / ! sla+pw+psx+psc
!
DATA dft_full(13)%name / 'BLYP' /
DATA dft_full(13)%name2 / 'none' /
DATA dft_full(13)%IDs(1:6) / 1,3,1,3,0,0 / ! sla+lyp+b88+blyp
!
DATA dft_full(14)%name / 'OPTBK88' /
DATA dft_full(14)%name2 / 'none' /
DATA dft_full(14)%IDs(1:6) / 1,4,23,1,0,0 / ! sla+pw+obk8+p86
!
DATA dft_full(15)%name / 'OPTB86B' /
DATA dft_full(15)%name2 / 'none' /
DATA dft_full(15)%IDs(1:6) / 1,4,24,1,0,0 / ! sla+pw+ob86+p86
!
DATA dft_full(16)%name / 'PBC' /
DATA dft_full(16)%name2 / 'none' /
DATA dft_full(16)%IDs(1:6) / 1,4,0,4,0,0 / ! sla+pw+pbc
!
DATA dft_full(17)%name / 'HCTH' /
DATA dft_full(17)%name2 / 'none' /
DATA dft_full(17)%IDs(1:6) / 0,0,5,5,0,0 / ! nox+noc+hcth+hcth
!
DATA dft_full(18)%name / 'OLYP' /
DATA dft_full(18)%name2 / 'none' /
DATA dft_full(18)%IDs(1:6) / 0,3,6,3,0,0 / ! nox+lyp+optx+blyp
!
DATA dft_full(19)%name / 'WC' /
DATA dft_full(19)%name2 / 'none' /
DATA dft_full(19)%IDs(1:6) / 1,4,11,4,0,0 / ! sla+pw+wcx+pbc
!
DATA dft_full(20)%name / 'PW86PBE' /
DATA dft_full(20)%name2 / 'none' /
DATA dft_full(20)%IDs(1:6) / 1,4,21,4,0,0 / ! sla+pw+pw86+pbc
!
DATA dft_full(21)%name / 'B86BPBE' /
DATA dft_full(21)%name2 / 'none' /
DATA dft_full(21)%IDs(1:6) / 1,4,22,4,0,0 / ! sla+pw+b86b+pbc
!
DATA dft_full(22)%name / 'PBEQ2D' /
DATA dft_full(22)%name2 / 'Q2D' /
DATA dft_full(22)%IDs(1:6) / 1,4,19,12,0,0 / ! sla+pw+q2dx+q2dc
!
DATA dft_full(23)%name / 'SOGGA' /
DATA dft_full(23)%name2 / 'none' /
DATA dft_full(23)%IDs(1:6) / 1,4,17,4,0,0 / ! sla+pw+sox+pbec
!
DATA dft_full(24)%name / 'EV93' /
DATA dft_full(24)%name2 / 'none' /
DATA dft_full(24)%IDs(1:6) / 1,4,25,0,0,0 / ! sla+pw+evx+nogc
!
DATA dft_full(25)%name / 'RPBE' /
DATA dft_full(25)%name2 / 'none' /
DATA dft_full(25)%IDs(1:6) / 1,4,44,4,0,0 / ! sla+pw+hhnx+pbc
!
DATA dft_full(26)%name / 'PBE0' /
DATA dft_full(26)%name2 / 'none' /
DATA dft_full(26)%IDs(1:6) / 6,4,8,4,0,0 / ! pb0x+pw+pb0x+pbc
!
DATA dft_full(27)%name / 'B86BPBEX' /
DATA dft_full(27)%name2 / 'none' /
DATA dft_full(27)%IDs(1:6) / 6,4,41,4,0,0 / ! sla+pw+b86x+pbc
!
DATA dft_full(28)%name / 'BHAHLYP' /
DATA dft_full(28)%name2 / 'BHANDHLYP' /
DATA dft_full(28)%IDs(1:6) / 6,4,42,3,0,0 / ! pb0x+pw+b88x+blyp
!
DATA dft_full(29)%name / 'HSE' /
DATA dft_full(29)%name2 / 'none' /
DATA dft_full(29)%IDs(1:6) / 1,4,12,4,0,0 / ! sla+pw+hse+pbc
! 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.
!----
DATA dft_full(30)%name / 'GAUP' /
DATA dft_full(30)%name2 / 'GAUPBE' /
DATA dft_full(30)%IDs(1:6) / 1,4,20,4,0,0 / ! sla+pw+gaup+pbc
!
DATA dft_full(31)%name / 'B3LYP' /
DATA dft_full(31)%name2 / 'none' /
DATA dft_full(31)%IDs(1:6) / 7,12,9,7,0,0 / ! b3lp+b3lp+b3lp+b3lp
!
DATA dft_full(32)%name / 'B3LYP-V1R' /
DATA dft_full(32)%name2 / 'none' /
DATA dft_full(32)%IDs(1:6) / 7,13,9,7,0,0 / ! b3lp+xxxx[b3lyp_v1r]+b3lp+b3lp
!
DATA dft_full(33)%name / 'X3LYP' /
DATA dft_full(33)%name2 / 'none' /
DATA dft_full(33)%IDs(1:6) / 9,14,28,13,0,0 / ! xxxx[x3lyp_ldax]+xxxx[x3lyp_ldac]+x3lp+x3lc
!
DATA dft_full(34)%name / 'TPSS' /
DATA dft_full(34)%name2 / 'none' /
DATA dft_full(34)%IDs(1:6) / 0,0,0,0,1,0 /
!
DATA dft_full(35)%name / 'M06L' /
DATA dft_full(35)%name2 / 'none' /
DATA dft_full(35)%IDs(1:6) / 0,0,0,0,2,0 /
!
DATA dft_full(36)%name / 'TB09' /
DATA dft_full(36)%name2 / 'none' /
DATA dft_full(36)%IDs(1:6) / 0,0,0,0,3,0 /
!
DATA dft_full(37)%name / 'SCAN' /
DATA dft_full(37)%name2 / 'none' /
DATA dft_full(37)%IDs(1:6) / 0,0,0,0,5,0 / ! scan[wrapper to Libxc SCAN]
!
DATA dft_full(38)%name / 'SCAN0' /
DATA dft_full(38)%name2 / 'none' /
DATA dft_full(38)%IDs(1:6) / 0,0,0,0,6,0 /
!
!
CONTAINS
!
!------------------------------------------------------------------
SUBROUTINE get_IDs_from_shortname( name, IDs )
!---------------------------------------------------------------
!! Get ID numbers of each family-kind term from the DFT shortname.
!
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: name
INTEGER, INTENT(INOUT) :: IDs(6)
INTEGER :: i
!
IDs = notset
DO i = 1, n_dft
IF (name==dft_full(i)%name .OR. name==dft_full(i)%name2) THEN
IDs(:) = dft_full(i)%IDs(:)
EXIT
ENDIF
ENDDO
!
RETURN
!
END SUBROUTINE
!
!------------------------------------------------------------------
SUBROUTINE get_shortname_from_IDs( IDs, name, id_full )
!---------------------------------------------------------------
!! Get the DFT shortname from ID numbers of each family-kind term.
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: IDs(6)
CHARACTER(LEN=*), INTENT(INOUT) :: name
INTEGER, INTENT(OUT), OPTIONAL :: id_full
INTEGER :: i
!
DO i = 1, n_dft
IF (ALL( IDs(:)==dft_full(i)%IDs(:) )) THEN
name = dft_full(i)%name
IF (PRESENT(id_full)) id_full = i
EXIT
ENDIF
ENDDO
!
RETURN
!
END SUBROUTINE
!
!
END MODULE
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