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XClib - qe_dft_list incorporated

This commit is contained in:
fabrizio22 2021-04-21 13:12:49 +02:00
parent e1bc1a89fd
commit d36c1cbc3a
5 changed files with 52 additions and 223 deletions
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1
XClib/CMakeLists.txt
View File

@ -1,6 +1,7 @@
set(sources_xclib
dft_mod.f90
qe_constants.f90
qe_dft_list.f90
qe_drivers_d_gga.f90
qe_drivers_d_lda_lsda.f90
qe_drivers_gga.f90

1
XClib/Makefile
View File

@ -11,6 +11,7 @@ qe_kind.o \
qe_constants.o \
xc_input_params_mod.o \
dft_mod.o \
qe_dft_list.o \
qe_funct_corr_lda_lsda.o \
qe_funct_exch_lda_lsda.o \
qe_funct_corr_gga.o \

241
XClib/dft_mod.f90
View File

@ -49,6 +49,7 @@ CONTAINS
discard_input_dft, is_libxc, dft, exc, &
corr, gradx, gradc, meta, nxc, ncc, ngcx,&
ngcc, nmeta, scan_exx, notset
USE qe_dft_list, ONLY: get_IDs_from_shortname
!
IMPLICIT NONE
!
@ -62,9 +63,10 @@ CONTAINS
LOGICAL :: dft_defined
LOGICAL :: check_libxc
CHARACTER(len=1) :: lxc
INTEGER :: ID_vec(6)
#if defined(__LIBXC)
INTEGER :: ii, id_vec(6), n_ext_params
INTEGER :: flag_v(16), exp2, ftot, ftotx
INTEGER :: ii, n_ext_params
INTEGER :: flag_v(16), ID_vec(6), exp2, ftot, ftotx
TYPE(xc_f03_func_t) :: xc_func03
TYPE(xc_f03_func_info_t) :: xc_info03
#endif
@ -102,137 +104,19 @@ CONTAINS
! Note: comparison is done via exact matching
! ----------------------------------------------
!
SELECT CASE( TRIM(dftout) )
! special cases : PZ (LDA is equivalent to PZ)
CASE( 'PZ', 'LDA' )
dft_defined = xclib_set_dft_IDs(1,1,0,0,0,0)
! speciale cases : PW ( LDA with PW correlation )
CASE( 'PW' )
dft_defined = xclib_set_dft_IDs(1,4,0,0,0,0)
! special cases : VWN-RPA
CASE( 'VWN-RPA' )
dft_defined = xclib_set_dft_IDs(1,11,0,0,0,0)
! special cases : OEP no GC part (nor LDA...) and no correlation by default
CASE( 'OEP' )
dft_defined = xclib_set_dft_IDs(4,0,0,0,0,0)
CALL get_IDs_from_shortname( dftout, ID_vec(1:6) )
!
CASE( 'KLI' )
dft_defined = xclib_set_dft_IDs(10,0,0,0,0,0)
! special cases : HF no GC part (nor LDA...) and no correlation by default
CASE( 'HF' )
dft_defined = xclib_set_dft_IDs(5,0,0,0,0,0)
! special case : PBE
CASE( 'PBE' )
dft_defined = xclib_set_dft_IDs(1,4,3,4,0,0)
! special case : B88
CASE( 'B88' )
dft_defined = xclib_set_dft_IDs(1,1,1,0,0,0)
! special case : BP = B88 + P86
CASE( 'BP' )
dft_defined = xclib_set_dft_IDs(1,1,1,1,0,0)
! special case : PW91 = GGX + GGC
CASE( 'PW91' )
dft_defined = xclib_set_dft_IDs(1,4,2,2,0,0)
! special case : revPBE
CASE( 'REVPBE' )
dft_defined = xclib_set_dft_IDs(1,4,4,4,0,0)
! special case : PBEsol
CASE( 'PBESOL' )
dft_defined = xclib_set_dft_IDs(1,4,10,8,0,0)
! special cases : BLYP (note, BLYP=>B88)
CASE( 'BLYP' )
dft_defined = xclib_set_dft_IDs(1,3,1,3,0,0)
! Special case optB88
CASE( 'OPTBK88' )
dft_defined = xclib_set_dft_IDs(1,4,23,1,0,0)
! Special case optB86b
CASE( 'OPTB86B' )
dft_defined = xclib_set_dft_IDs(1,4,24,1,0,0)
! special case : PBC = PW + PBC
CASE( 'PBC' )
dft_defined = xclib_set_dft_IDs(1,4,0,4,0,0)
! special case : HCTH
CASE( 'HCTH' )
dft_defined = xclib_set_dft_IDs(0,0,5,5,0,0)
CALL xclib_error( 'set_dft_from_name', 'HCTH yields suspicious results', 1 )
! special case : OLYP = OPTX + LYP
CASE( 'OLYP' )
dft_defined = xclib_set_dft_IDs(0,3,6,3,0,0)
CALL xclib_error( 'set_dft_from_name', 'OLYP yields suspicious results', 1 )
! special case : Wu-Cohen
CASE( 'WC' )
dft_defined = xclib_set_dft_IDs(1,4,11,4,0,0)
! special case : PW86PBE
CASE( 'PW86PBE' )
dft_defined = xclib_set_dft_IDs(1,4,21,4,0,0)
! special case : B86BPBE
CASE( 'B86BPBE' )
dft_defined = xclib_set_dft_IDs(1,4,22,4,0,0)
! special case : PBEQ2D
CASE( 'PBEQ2D', 'Q2D' )
dft_defined = xclib_set_dft_IDs(1,4,19,12,0,0)
! special case : SOGGA = SOX + PBEc
CASE( 'SOGGA' )
dft_defined = xclib_set_dft_IDs(1,4,17,4,0,0)
! special case : Engel-Vosko
CASE( 'EV93' )
dft_defined = xclib_set_dft_IDs(1,4,25,0,0,0)
! special case : RPBE
CASE( 'RPBE' )
dft_defined = xclib_set_dft_IDs(1,4,44,4,0,0)
! special case : PBE0
CASE( 'PBE0' )
dft_defined = xclib_set_dft_IDs(6,4,8,4,0,0)
! special case : B86BPBEX
CASE( 'B86BPBEX' )
dft_defined = xclib_set_dft_IDs(6,4,41,4,0,0)
!
CASE( 'BHAHLYP', 'BHANDHLYP' )
dft_defined = xclib_set_dft_IDs(6,4,42,3,0,0)
! special case : HSE
CASE( 'HSE' )
dft_defined = xclib_set_dft_IDs(1,4,12,4,0,0)
! special case : GAUPBE
CASE( 'GAUP', 'GAUPBE' )
dft_defined = xclib_set_dft_IDs(1,4,20,4,0,0)
! special case : B3LYP
CASE( 'B3LYP' )
dft_defined = xclib_set_dft_IDs(7,12,9,7,0,0)
! special case : B3LYP-VWN-1-RPA hybrid
CASE( 'B3LYP-V1R' )
dft_defined = xclib_set_dft_IDs(7,13,9,7,0,0)
! special case : X3LYP hybrid
CASE( 'X3LYP' )
dft_defined = xclib_set_dft_IDs(9,14,28,13,0,0)
! special case : TPSS meta-GGA Exc
CASE( 'TPSS' )
dft_defined = xclib_set_dft_IDs(1,4,7,6,1,0)
! special case : TPSS meta-GGA - mgga term only
CASE( 'TPSS-only' )
dft_defined = xclib_set_dft_IDs(0,0,0,0,1,0)
! special case : M06L Meta GGA
CASE( 'M06L' )
dft_defined = xclib_set_dft_IDs(0,0,0,0,2,0)
! special case : TB09 meta-GGA Exc
CASE( 'TB09' )
dft_defined = xclib_set_dft_IDs(0,0,0,0,3,0)
! special case : SCAN Meta GGA
CASE( 'SCAN' )
dft_defined = xclib_set_dft_IDs(0,0,0,0,5,0)
! special case : SCAN0
CASE( 'SCAN0' )
dft_defined = xclib_set_dft_IDs(0,0,0,0,6,0)
! special case : PZ/LDA + null meta-GGA
CASE( 'PZ+META', 'LDA+META' )
dft_defined = xclib_set_dft_IDs(1,1,0,0,4,0)
! special case : PBE + null meta-GGA
CASE( 'PBE+META' )
dft_defined = xclib_set_dft_IDs(1,4,3,4,4,0)
!
CASE DEFAULT
IF ( ALL(ID_vec(1:6)/=notset) ) THEN
!
iexch = ID_vec(1) ; icorr = ID_vec(2)
igcx = ID_vec(3) ; igcc = ID_vec(4)
imeta = ID_vec(5) ; imetac= ID_vec(6)
dft_defined = .TRUE.
!
ELSE
!
! ----------------------------------------------------------------------
! CHECK LIBXC FUNCTIONALS BY INDEX NOTATION, IF PRESENT (USED in PHonon)
! CHECK LIBXC FUNCTIONALS BY INDEX NOTATION, IF PRESENT
! ----------------------------------------------------------------------
!
IF (dftout(1:3) .EQ. 'XC-') THEN
@ -270,10 +154,10 @@ CONTAINS
!
ENDIF
!
END SELECT
ENDIF
!
!
! ... A temporary fix to keep the q-e input notation for SCAN-functionals
! ... A workaround to keep the q-e input notation for SCAN-functionals
! valid.
#if defined(__LIBXC)
IF (imeta==5 .OR. imeta==6) THEN
@ -316,9 +200,9 @@ CONTAINS
! 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
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
@ -1411,89 +1295,28 @@ CONTAINS
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, corr, &
is_libxc, scan_exx, notset
USE qe_dft_list, ONLY: dft_LDAc_name, get_shortname_from_IDs
!
IMPLICIT NONE
!
CHARACTER(LEN=32) :: xclib_get_dft_short
CHARACTER(LEN=32) :: shortname
INTEGER :: ID_vec(6)
!
shortname = 'no shortname'
!
IF ( .NOT. xclib_dft_is_libxc('ANY')) THEN
!
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==5 .AND. icorr==0 .AND. igcx==0 .AND. igcc== 0) THEN
shortname = 'HF'
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
!
ENDIF
ID_vec(1) = iexch ; ID_vec(2) = icorr
ID_vec(3) = igcx ; ID_vec(4) = igcc
ID_vec(5) = imeta ; ID_vec(6) = imetac
!
IF (is_libxc(5) .AND. is_libxc(6)) THEN
CALL get_shortname_from_IDs( ID_vec, shortname )
!
IF ( shortname/='no shortname' .AND. iexch==1 .AND. igcx==0 .AND. igcc==0) THEN
shortname = TRIM(dft_LDAc_name(icorr))
ENDIF
!
!
IF ( ANY(is_libxc(5:6)) ) THEN
IF (imeta==263 .AND. imetac==267) THEN
shortname = 'SCAN'
IF (scan_exx) shortname = 'SCAN0'

1
XClib/make.depend
View File

@ -1,6 +1,7 @@
dft_mod.o : qe_kind.o
dft_mod.o : xc_input_params_mod.o
dft_mod.o : xclib_utils_and_para.o
dft_mod.o : qe_dft_list.o
qe_constants.o : qe_kind.o
qe_drivers_d_gga.o : qe_drivers_gga.o
qe_drivers_d_gga.o : qe_kind.o

31
XClib/qe_dft_list.f90
View File

@ -15,11 +15,12 @@ MODULE qe_dft_list
!
! -- single DFT terms (family-type)
INTEGER, PARAMETER :: nxc=8, ncc=10, ngcx=46, ngcc=13, nmeta=6
CHARACTER(LEN=4) :: dft_LDAx_name(0:nxc), dft_LDAx_ref(0:nxc), &
dft_LDAc_name(0:ncc), dft_LDAc_ref(0:ncc), &
dft_GGAx_name(0:ngcx), dft_GGAx_ref(0:ngcx), &
dft_GGAc_name(0:ngcc), dft_GGAc_ref(0:ngcc), &
dft_MGGAx_name(0:nmeta),dft_MGGAx_ref(0:nmeta)
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)
CHARACTER(LEN=150) :: dft_LDAx_ref(0:nxc), dft_LDAc_ref(0:ncc), &
dft_GGAx_ref(0:ngcx), dft_GGAc_ref(0:ngcc), &
dft_MGGA_ref(0:nmeta)
!
! -- total DFTs
INTEGER, PARAMETER :: n_dft = 41
@ -157,8 +158,8 @@ MODULE qe_dft_list
DATA dft_GGAx_name(17) / 'GAUP' /
DATA dft_GGAx_ref(17) / 'J.-W. Song, K. Yamashita, K. Hirao JCP 135, 071103 (2011)' /
!
DATA dft_GGAx_ref(18) / 'PW86' /
DATA dft_GGAx_name(18) / 'J.P.Perdew, PRB 33, 8800 (1986)' /
DATA dft_GGAx_name(18) / 'PW86' /
DATA dft_GGAx_ref(18) / 'J.P.Perdew, PRB 33, 8800 (1986)' /
!
DATA dft_GGAx_name(19) / 'B86B' /
DATA dft_GGAx_ref(19) / 'A.D.Becke, J.Chem.Phys. 85, 7184 (1986)' /
@ -228,7 +229,7 @@ MODULE qe_dft_list
DATA dft_GGAx_name(40) / 'BEEX' /
DATA dft_GGAx_ref(40) / '' /
!
DATA dft_GGAx_name(41) / 'RPBX' /
DATA dft_GGAx_name(41) / 'HHNX' /
DATA dft_GGAx_ref(41) / '' /
!
DATA dft_GGAx_name(42) / 'W31X' /
@ -372,10 +373,10 @@ MODULE qe_dft_list
DATA dft_name(14) / 'OPTBK88' /
DATA dft_name2(14) / 'none' /
DATA dft_IDs(14,1:6) / 1,4,23,1,0,0 /
DATA dft_descr(14) / 'optB88'
DATA dft_descr(14) / 'optB88' /
!
DATA dft_name(15) / 'OPTB86B'
DATA dft_name2(15) / 'none'
DATA dft_name(15) / 'OPTB86B' /
DATA dft_name2(15) / 'none' /
DATA dft_IDs(15,1:6) / 1,4,24,1,0,0 /
DATA dft_descr(15) / 'optB86' /
!
@ -476,7 +477,7 @@ MODULE qe_dft_list
!
DATA dft_name(33) / 'X3LYP' /
DATA dft_name2(33) / 'none' /
DATA dft_IDs(33,1:6) / (/9,14,28,13,0,0 /
DATA dft_IDs(33,1:6) / 9,14,28,13,0,0 /
DATA dft_descr(33) / 'X3LYP' /
!
DATA dft_name(34) / 'TPSS' /
@ -530,7 +531,8 @@ CONTAINS
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: name
INTEGER, INTENT(OUT) :: IDs(6)
INTEGER, INTENT(INOUT) :: IDs(6)
INTEGER :: i
!
DO i = 1, n_dft
IF (name==dft_name(i) .OR. name==dft_name2(i)) THEN
@ -551,7 +553,8 @@ CONTAINS
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: IDs(6)
CHARACTER(LEN=*), INTENT(OUT) :: name
CHARACTER(LEN=*), INTENT(INOUT) :: name
INTEGER :: i
!
DO i = 1, n_dft
IF (ALL(IDs(:)==dft_IDs(i,:))) THEN