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XClib - old xc-labels deleted, 2 modules renamed

This commit is contained in:
fabrizio22 2021-04-21 18:49:01 +02:00
parent d36c1cbc3a
commit 73fabcd484
19 changed files with 177 additions and 193 deletions
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4
XClib/CMakeLists.txt
View File

@ -1,5 +1,6 @@
set(sources_xclib
dft_mod.f90
dft_setting_routines.f90
dft_setting_params.f90
qe_constants.f90
qe_dft_list.f90
qe_drivers_d_gga.f90
@ -16,7 +17,6 @@ set(sources_xclib
xclib_error.f90
xclib_utils_and_para.f90
xc_beef_interface.f90
xc_input_params_mod.f90
xc_lib.f90
xc_wrapper_d_gga.f90
xc_wrapper_d_lda_lsda.f90

4
XClib/Makefile
View File

@ -9,8 +9,8 @@ xclib_utils_and_para.o \
xclib_error.o \
qe_kind.o \
qe_constants.o \
xc_input_params_mod.o \
dft_mod.o \
dft_setting_params.o \
dft_setting_routines.o \
qe_dft_list.o \
qe_funct_corr_lda_lsda.o \
qe_funct_exch_lda_lsda.o \

27
XClib/xc_input_params_mod.f90 → XClib/dft_setting_params.f90
View File

@ -6,7 +6,7 @@
! or http://www.gnu.org/copyleft/gpl.txt .
!
!--------------------------------------------------------------------
MODULE dft_par_mod
MODULE dft_setting_params
!----------------------------------------------------------------
!! Parameters that define the XC functionals.
!
@ -103,27 +103,4 @@ MODULE dft_par_mod
INTEGER :: beefvdw = 0
!! Index for vdw term of BEEF
!
INTEGER, PARAMETER :: nxc=8, ncc=12, ngcx=46, ngcc=13, nmeta=6
CHARACTER(LEN=4) :: exc, corr, gradx, gradc, meta
DIMENSION :: exc(0:nxc), corr(0:ncc), gradx(0:ngcx), gradc(0:ngcc), &
meta(0:nmeta)
!
DATA exc / 'NOX', 'SLA', 'SL1', 'RXC', 'OEP', 'HF', 'PB0X', 'B3LP', 'KZK' /
DATA corr / 'NOC', 'PZ', 'VWN', 'LYP', 'PW', 'WIG', 'HL', 'OBZ', &
'OBW', 'GL' , 'KZK', 'xxxx', 'B3LP' /
!
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', 'HHNX', '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' /
!
!
END MODULE
END MODULE dft_setting_params

210
XClib/dft_mod.f90 → XClib/dft_setting_routines.f90
View File

@ -6,14 +6,14 @@
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
MODULE dft_mod
MODULE dft_setting_routines
!--------------------------------------------------------------------------
!! Routines to set and/or recover DFT names, parameters and flags.
!
USE xclib_utils_and_para, ONLY: stdout
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE xc_f03_lib_m
#endif
!
SAVE
@ -45,11 +45,11 @@ CONTAINS
!! Translates a string containing the exchange-correlation name
!! into internal indices iexch, icorr, igcx, igcc, inlc, imeta.
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
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
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
discard_input_dft, is_libxc, dft, scan_exx, notset
USE qe_dft_list, ONLY: nxc, ncc, ngcx, ngcc, nmeta, get_IDs_from_shortname, &
dft_LDAx_name, dft_LDAc_name, dft_GGAx_name, &
dft_GGAc_name, dft_MGGA_name
!
IMPLICIT NONE
!
@ -183,11 +183,11 @@ CONTAINS
!
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 )
iexch = matching( dftout, nxc, dft_LDAx_name )
icorr = matching( dftout, ncc, dft_LDAc_name )
igcx = matching( dftout, ngcx, dft_GGAx_name )
igcc = matching( dftout, ngcc, dft_GGAc_name )
imeta = matching( dftout, nmeta, dft_MGGA_name )
imetac = 0
!
ENDIF
@ -308,7 +308,7 @@ CONTAINS
!! Set XC functional IDs. It can be easily extended to include libxc functionals
!! by adding the 'is_libxc_' array as argument.
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac
!
IMPLICIT NONE
!
@ -339,7 +339,7 @@ CONTAINS
!! Looks for matches between the names of each single term of the
!! xc-functional and the input dft string.
!
USE dft_par_mod, ONLY: notset
USE dft_setting_params, ONLY: notset
!
IMPLICIT NONE
!
@ -384,8 +384,8 @@ CONTAINS
!! string. Then stores the corresponding indices.
!! It also makes some compatibility checks.
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, is_libxc, &
exx_fraction
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc, exx_fraction
!
IMPLICIT NONE
!
@ -515,9 +515,10 @@ CONTAINS
!! It fixes eventual overlap issues between qe and libxc names when qe and
!! libxc functionals are used together.
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, is_libxc, &
exc, corr, gradx, gradc, meta, nxc, ncc, ngcx, &
ngcc, nmeta
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, is_libxc
USE qe_dft_list ONLY: nxc, ncc, ngcx, ngcc, nmeta, dft_LDAx_name, &
dft_LDAc_name, dft_GGAx_name, dft_GGAc_name, &
dft_MGGA_name
!
IMPLICIT NONE
!
@ -527,26 +528,26 @@ CONTAINS
CHARACTER(LEN=4) :: qe_name
CHARACTER(LEN=256) :: lxc_name
INTEGER :: i, l, ch, qedft, nlxc
INTEGER :: id_vec(6)
INTEGER :: ID_vec(6)
!
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
!
DO ch = 1, 5
IF (.NOT.is_libxc(ch)) THEN
!
SELECT CASE( ch )
CASE( 1 )
qe_name = exc(iexch)
qe_name = dft_LDAx_name(iexch)
CASE( 2 )
qe_name = corr(icorr)
qe_name = dft_LDAc_name(icorr)
CASE( 3 )
qe_name = gradx(igcx)
qe_name = dft_GGAx_name(igcx)
CASE( 4 )
qe_name = gradc(igcc)
qe_name = dft_GGAc_name(igcc)
CASE( 5 )
qe_name = meta(imeta)
qe_name = dft_MGGA_name(imeta)
END SELECT
!
qedft = 0
@ -568,7 +569,7 @@ CONTAINS
nlxc = 0
DO i = 1, 6
IF (is_libxc(i)) THEN
lxc_name = xc_f03_functional_get_name( id_vec(i) )
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
@ -576,14 +577,14 @@ CONTAINS
ENDIF
ENDDO
!
IF (qedft == nlxc) id_vec(ch) = 0
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)
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
@ -595,11 +596,11 @@ CONTAINS
!! Set logical flags describing the complexity of the xc functional
!! define the fraction of exact exchange used by hybrid fuctionals.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
islda, isgradient, ismeta, exx_fraction, &
screening_parameter, gau_parameter, &
ishybrid, has_finite_size_correction, is_libxc
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
islda, isgradient, ismeta, exx_fraction, &
screening_parameter, gau_parameter, &
ishybrid, has_finite_size_correction, is_libxc
!
IMPLICIT NONE
!
@ -654,7 +655,7 @@ CONTAINS
! SUBROUTINE enforce_dft_exxrpa( )
! !---------------------------------------------------------------------
! !
! USE dft_par_mod
! USE dft_setting_params
! !
! IMPLICIT NONE
! !
@ -679,7 +680,7 @@ CONTAINS
! SUBROUTINE init_dft_exxrpa( )
! !-----------------------------------------------------------------------
! !
! USE dft_par_mod
! USE dft_setting_params
! !
! IMPLICIT NONE
! !
@ -697,7 +698,7 @@ CONTAINS
!
SUBROUTINE start_exx
!! Activate exact exchange (exx_started=TRUE)
USE dft_par_mod, ONLY: ishybrid, exx_started
USE dft_setting_params, ONLY: ishybrid, exx_started
IMPLICIT NONE
IF (.NOT. ishybrid) &
CALL xclib_error( 'start_exx', 'dft is not hybrid, wrong call', 1 )
@ -706,7 +707,7 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE stop_exx
!! Deactivate exact exchange (exx_started=FALSE)
USE dft_par_mod, ONLY: ishybrid, exx_started
USE dft_setting_params, ONLY: ishybrid, exx_started
IMPLICIT NONE
IF (.NOT. ishybrid) &
CALL xclib_error( 'stop_exx', 'dft is not hybrid, wrong call', 1 )
@ -715,8 +716,8 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE xclib_set_exx_fraction( exx_fraction_ )
!! Impose input parameter as exact exchange fraction value
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: exx_fraction
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: exx_fraction
IMPLICIT NONE
REAL(DP), INTENT(IN) :: exx_fraction_
!! Imposed value of exact exchange fraction
@ -727,7 +728,7 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE dft_force_hybrid( request )
!! Impose hybrid condition.
USE dft_par_mod, ONLY: ishybrid
USE dft_setting_params, ONLY: ishybrid
IMPLICIT NONE
LOGICAL, OPTIONAL, INTENT(INOUT) :: request
!! Impose input request as hybrid condition and return output request
@ -744,7 +745,7 @@ CONTAINS
!-----------------------------------------------------------------------
FUNCTION exx_is_active()
!! TRUE if exact exchange is active.
USE dft_par_mod, ONLY: exx_started
USE dft_setting_params, ONLY: exx_started
IMPLICIT NONE
LOGICAL :: exx_is_active
exx_is_active = exx_started
@ -752,8 +753,8 @@ CONTAINS
!-----------------------------------------------------------------------
FUNCTION xclib_get_exx_fraction()
!! Recover exact exchange fraction.
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: exx_fraction
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: exx_fraction
IMPLICIT NONE
REAL(DP) :: xclib_get_exx_fraction
xclib_get_exx_fraction = exx_fraction
@ -767,8 +768,8 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE set_screening_parameter( scrparm_ )
!! Impose input parameter as screening parameter (for pbexsr)
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: screening_parameter
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: screening_parameter
IMPLICIT NONE
REAL(DP):: scrparm_
!! Value to impose as screening parameter
@ -779,8 +780,8 @@ CONTAINS
!-----------------------------------------------------------------------
FUNCTION get_screening_parameter()
!! Recover screening parameter (for pbexsr)
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: screening_parameter
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: screening_parameter
IMPLICIT NONE
REAL(DP):: get_screening_parameter
get_screening_parameter = screening_parameter
@ -789,8 +790,8 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE set_gau_parameter( gauparm_ )
!! Impose input parameter as gau parameter (for gau-pbe)
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: gau_parameter
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: gau_parameter
IMPLICIT NONE
REAL(DP):: gauparm_
!! Value to impose as gau parameter
@ -801,8 +802,8 @@ CONTAINS
!-----------------------------------------------------------------------
FUNCTION get_gau_parameter()
!! Recover gau parameter (for gau-pbe)
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: gau_parameter
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: gau_parameter
IMPLICIT NONE
REAL(DP):: get_gau_parameter
get_gau_parameter = gau_parameter
@ -814,15 +815,15 @@ CONTAINS
!============ DFT NAME & ID SETTING AND RECOVERY =======================
!
!-----------------------------------------------------------------------
FUNCTION xclib_get_id( family, kindf )
FUNCTION xclib_get_ID( family, kindf )
!--------------------------------------------------------------------
!! Get functionals index of \(\text{family}\) and \(\text{kind}\).
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac
!
IMPLICIT NONE
!
INTEGER :: xclib_get_id
INTEGER :: xclib_get_ID
CHARACTER(len=*), INTENT(IN) :: family
!! LDA, GGA or MGGA
CHARACTER(len=*), INTENT(IN) :: kindf
@ -842,29 +843,30 @@ CONTAINS
!
SELECT CASE( cfamily(1:ln) )
CASE( 'LDA' )
IF (ckindf=='EXCH') xclib_get_id = iexch
IF (ckindf=='CORR') xclib_get_id = icorr
IF (ckindf=='EXCH') xclib_get_ID = iexch
IF (ckindf=='CORR') xclib_get_ID = icorr
CASE( 'GGA' )
IF (ckindf=='EXCH') xclib_get_id = igcx
IF (ckindf=='CORR') xclib_get_id = igcc
IF (ckindf=='EXCH') xclib_get_ID = igcx
IF (ckindf=='CORR') xclib_get_ID = igcc
CASE( 'MGGA' )
IF (ckindf=='EXCH') xclib_get_id = imeta
IF (ckindf=='CORR') xclib_get_id = imetac
IF (ckindf=='EXCH') xclib_get_ID = imeta
IF (ckindf=='CORR') xclib_get_ID = imetac
CASE DEFAULT
CALL xclib_error( 'xclib_get_id', 'input not recognized', 1 )
END SELECT
!
RETURN
!
END FUNCTION xclib_get_id
END FUNCTION xclib_get_ID
!
!-------------------------------------------------------------------
SUBROUTINE xclib_get_name( family, kindf, name )
!----------------------------------------------------------------
!! Gets QE name for 'family'-'kind' term of the XC functional.
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
exc, corr, gradx, gradc, meta
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac
USE qe_dft_list, ONLY: dft_LDAx_name, dft_LDAc_name, dft_GGAx_name, &
dft_GGAc_name, dft_MGGA_name
!
IMPLICIT NONE
!
@ -888,13 +890,13 @@ CONTAINS
!
SELECT CASE( cfamily(1:ln) )
CASE( 'LDA' )
IF (ckindf=='EXCH') name = exc(iexch)
IF (ckindf=='CORR') name = corr(icorr)
IF (ckindf=='EXCH') name = dft_LDAx_name(iexch)
IF (ckindf=='CORR') name = dft_LDAc_name(icorr)
CASE( 'GGA' )
IF (ckindf=='EXCH') name = gradx(igcx)
IF (ckindf=='CORR') name = gradc(igcc)
IF (ckindf=='EXCH') name = dft_GGAx_name(igcx)
IF (ckindf=='CORR') name = dft_GGAc_name(igcc)
CASE( 'MGGA' )
IF (ckindf=='EXCH') name = meta(imeta)
IF (ckindf=='EXCH') name = dft_MGGA_name(imeta)
CASE DEFAULT
CALL xclib_error( 'get_name', 'input not recognized', 1 )
END SELECT
@ -908,7 +910,7 @@ CONTAINS
!-----------------------------------------------------------------
!! Establish if the XC term family-kind is Libxc or not.
!
USE dft_par_mod, ONLY: is_libxc
USE dft_setting_params, ONLY: is_libxc
!
IMPLICIT NONE
!
@ -996,7 +998,7 @@ CONTAINS
SUBROUTINE xclib_reset_dft()
!---------------------------------------------------------------------
!! Unset DFT indexes.
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, notset
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, notset
IMPLICIT NONE
iexch = notset ; icorr = notset
igcx = notset ; igcc = notset
@ -1007,7 +1009,7 @@ CONTAINS
FUNCTION get_dft_name()
!---------------------------------------------------------------------
!! Get full DFT name
USE dft_par_mod, ONLY: dft
USE dft_setting_params, ONLY: dft
IMPLICIT NONE
CHARACTER(LEN=32) :: get_dft_name
get_dft_name = dft
@ -1019,7 +1021,7 @@ CONTAINS
!---------------------------------------------------------------------
!! Find if DFT has gradient correction, meta or hybrid.
!
USE dft_par_mod, ONLY: isgradient, ismeta, ishybrid
USE dft_setting_params, ONLY: isgradient, ismeta, ishybrid
!
IMPLICIT NONE
!
@ -1074,7 +1076,7 @@ CONTAINS
!-----------------------------------------------------------------------
FUNCTION igcc_is_lyp()
!! Find if correlation GGA is Lee-Yang-Parr.
USE dft_par_mod, ONLY: igcc
USE dft_setting_params, ONLY: igcc
IMPLICIT NONE
LOGICAL :: igcc_is_lyp
igcc_is_lyp = (igcc==3 .OR. igcc==7 .OR. igcc==13)
@ -1083,7 +1085,7 @@ CONTAINS
!-----------------------------------------------------------------------
FUNCTION dft_has_finite_size_correction()
!! TRUE if finite size correction present
USE dft_par_mod, ONLY: has_finite_size_correction
USE dft_setting_params, ONLY: has_finite_size_correction
IMPLICIT NONE
LOGICAL :: dft_has_finite_size_correction
dft_has_finite_size_correction = has_finite_size_correction
@ -1092,8 +1094,9 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE xclib_set_finite_size_volume( volume )
!! Set value for finite size cell volume.
USE dft_par_mod, ONLY: has_finite_size_correction, finite_size_cell_volume,&
finite_size_cell_volume_set
USE dft_setting_params, ONLY: has_finite_size_correction, &
finite_size_cell_volume, &
finite_size_cell_volume_set
IMPLICIT NONE
REAL, INTENT(IN) :: volume
!! finite size cell volume
@ -1109,8 +1112,8 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE xclib_get_finite_size_cell_volume( is_present, volume )
!! Recover value for finite size cell volume.
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: finite_size_cell_volume, finite_size_cell_volume_set
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: finite_size_cell_volume, finite_size_cell_volume_set
IMPLICIT NONE
LOGICAL, INTENT(OUT) :: is_present
!! TRUE if finite size correction present
@ -1125,10 +1128,10 @@ CONTAINS
SUBROUTINE xclib_init_libxc( xclib_nspin, domag )
!------------------------------------------------------------------------
!! Initialize Libxc functionals, if present.
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc, libxc_initialized
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc, libxc_initialized
#if defined(__LIBXC)
USE dft_par_mod, ONLY: n_ext_params, xc_func, xc_info, par_list
USE dft_setting_params, ONLY: n_ext_params, xc_func, xc_info, par_list
#endif
IMPLICIT NONE
INTEGER, INTENT(IN) :: xclib_nspin
@ -1191,10 +1194,10 @@ CONTAINS
SUBROUTINE xclib_finalize_libxc()
!------------------------------------------------------------------------
!! Finalize Libxc functionals, if present.
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc
#if defined(__LIBXC)
USE dft_par_mod, ONLY: xc_func
USE dft_setting_params, ONLY: xc_func
#endif
IMPLICIT NONE
INTEGER :: iid
@ -1221,7 +1224,7 @@ CONTAINS
!! program with input \(\text{test}=\text{'dft-info'}\).
USE kind_l, ONLY: DP
#if defined(__LIBXC)
USE dft_par_mod, ONLY: xc_func, par_list
USE dft_setting_params, ONLY: xc_func, par_list
#endif
IMPLICIT NONE
INTEGER, INTENT(IN) :: sid
@ -1248,7 +1251,7 @@ CONTAINS
!! \(ID = \text{func_id}\)
USE kind_l, ONLY: DP
#if defined(__LIBXC)
USE dft_par_mod, ONLY: par_list
USE dft_setting_params, ONLY: par_list
#endif
IMPLICIT NONE
INTEGER, INTENT(IN) :: sid
@ -1293,9 +1296,9 @@ CONTAINS
!---------------------------------------------------------------------
!! Get DFT name in short notation.
!
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
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc, scan_exx, notset
USE qe_dft_list, ONLY: dft_LDAc_name, get_shortname_from_IDs
!
IMPLICIT NONE
!
@ -1351,17 +1354,19 @@ CONTAINS
!---------------------------------------------------------------------
!! Get DFT name in long notation.
!
USE dft_par_mod, ONLY: iexch, icorr, igcx, igcc, imeta, exc, corr, gradx,&
gradc, meta
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta
USE qe_dft_list, ONLY: dft_LDAx_name, dft_LDAc_name, dft_GGAx_name, &
dft_GGAc_name, dft_MGGA_name
!
IMPLICIT NONE
!
CHARACTER(LEN=25) :: xclib_get_dft_long
CHARACTER(LEN=25) :: longname
!
WRITE(longname,'(4a5)') exc(iexch), corr(icorr), gradx(igcx), gradc(igcc)
WRITE(longname,'(4a5)') dft_LDAx_name(iexch), dft_LDAc_name(icorr), &
dft_GGAx_name(igcx), dft_GGAc_name(igcc)
!
IF ( imeta > 0 ) longname = longname(1:20)//TRIM(meta(imeta))
IF ( imeta > 0 ) longname = longname(1:20)//TRIM(dft_MGGA_name(imeta))
!
xclib_get_dft_long = longname
!
@ -1372,9 +1377,10 @@ CONTAINS
!--------------------------------------------------------------------------
!! Set input threshold for \(\text{family}\)-term of XC functional.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: rho_threshold_lda, rho_threshold_gga, rho_threshold_mgga, &
grho_threshold_gga, grho2_threshold_mgga, tau_threshold_mgga
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: rho_threshold_lda, rho_threshold_gga, &
rho_threshold_mgga, grho2_threshold_mgga, &
grho_threshold_gga, tau_threshold_mgga
!
IMPLICIT NONE
!
@ -1472,4 +1478,4 @@ CONTAINS
END FUNCTION capital
!
!
END MODULE dft_mod
END MODULE dft_setting_routines

38
XClib/make.depend
View File

@ -1,29 +1,29 @@
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
dft_setting_routines.o : qe_kind.o
dft_setting_routines.o : dft_setting_params.o
dft_setting_routines.o : xclib_utils_and_para.o
dft_setting_routines.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
qe_drivers_d_gga.o : xc_input_params_mod.o
qe_drivers_d_gga.o : dft_setting_params.o
qe_drivers_d_lda_lsda.o : qe_constants.o
qe_drivers_d_lda_lsda.o : qe_drivers_lda_lsda.o
qe_drivers_d_lda_lsda.o : qe_funct_corr_lda_lsda.o
qe_drivers_d_lda_lsda.o : qe_funct_exch_lda_lsda.o
qe_drivers_d_lda_lsda.o : qe_kind.o
qe_drivers_d_lda_lsda.o : xc_input_params_mod.o
qe_drivers_d_lda_lsda.o : dft_setting_params.o
qe_drivers_gga.o : qe_funct_corr_gga.o
qe_drivers_gga.o : qe_funct_exch_gga.o
qe_drivers_gga.o : qe_kind.o
qe_drivers_gga.o : xc_beef_interface.o
qe_drivers_gga.o : xc_input_params_mod.o
qe_drivers_gga.o : dft_setting_params.o
qe_drivers_lda_lsda.o : qe_funct_corr_lda_lsda.o
qe_drivers_lda_lsda.o : qe_funct_exch_lda_lsda.o
qe_drivers_lda_lsda.o : qe_kind.o
qe_drivers_lda_lsda.o : xc_input_params_mod.o
qe_drivers_lda_lsda.o : dft_setting_params.o
qe_drivers_mgga.o : qe_funct_mgga.o
qe_drivers_mgga.o : qe_kind.o
qe_drivers_mgga.o : xc_input_params_mod.o
qe_drivers_mgga.o : dft_setting_params.o
qe_funct_corr_gga.o : qe_funct_corr_lda_lsda.o
qe_funct_corr_gga.o : qe_kind.o
qe_funct_corr_lda_lsda.o : qe_kind.o
@ -36,35 +36,35 @@ qe_funct_mgga.o : qe_funct_corr_lda_lsda.o
qe_funct_mgga.o : qe_funct_exch_lda_lsda.o
qe_funct_mgga.o : qe_kind.o
xc_beef_interface.o : qe_kind.o
xc_input_params_mod.o : qe_kind.o
xc_lib.o : dft_mod.o
dft_setting_params.o : qe_kind.o
xc_lib.o : dft_setting_routines.o
xc_lib.o : qe_kind.o
xc_wrapper_d_gga.o : qe_constants.o
xc_wrapper_d_gga.o : qe_drivers_d_gga.o
xc_wrapper_d_gga.o : qe_kind.o
xc_wrapper_d_gga.o : xc_input_params_mod.o
xc_wrapper_d_gga.o : dft_setting_params.o
xc_wrapper_d_lda_lsda.o : qe_drivers_d_lda_lsda.o
xc_wrapper_d_lda_lsda.o : qe_kind.o
xc_wrapper_d_lda_lsda.o : xc_input_params_mod.o
xc_wrapper_d_lda_lsda.o : dft_setting_params.o
xc_wrapper_gga.o : qe_drivers_gga.o
xc_wrapper_gga.o : qe_kind.o
xc_wrapper_gga.o : xc_input_params_mod.o
xc_wrapper_gga.o : dft_setting_params.o
xc_wrapper_lda_lsda.o : qe_drivers_lda_lsda.o
xc_wrapper_lda_lsda.o : qe_kind.o
xc_wrapper_lda_lsda.o : xc_input_params_mod.o
xc_wrapper_mgga.o : dft_mod.o
xc_wrapper_lda_lsda.o : dft_setting_params.o
xc_wrapper_mgga.o : dft_setting_routines.o
xc_wrapper_mgga.o : qe_drivers_mgga.o
xc_wrapper_mgga.o : qe_kind.o
xc_wrapper_mgga.o : xc_input_params_mod.o
xc_wrapper_mgga.o : dft_setting_params.o
xclib_error.o : xclib_utils_and_para.o
xclib_test.o : qe_constants.o
xclib_test.o : qe_kind.o
xclib_test.o : xc_input_params_mod.o
xclib_test.o : dft_setting_params.o
xclib_test.o : xc_lib.o
xclib_test.o : xclib_utils_and_para.o
xclib_test.o : ../upflib/xmltools.o
xc_info.o : qe_kind.o
xc_info.o : xc_input_params_mod.o
xc_info.o : dft_setting_params.o
xc_info.o : xc_lib.o
xc_info.o : xclib_utils_and_para.o
beefun.o : beefleg.h

2
XClib/qe_dft_list.f90
View File

@ -14,7 +14,7 @@ MODULE qe_dft_list
SAVE
!
! -- single DFT terms (family-type)
INTEGER, PARAMETER :: nxc=8, ncc=10, ngcx=46, ngcc=13, nmeta=6
INTEGER, PARAMETER :: nxc=8, ncc=10, ngcx=43, ngcc=10, 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)

4
XClib/qe_drivers_d_gga.f90
View File

@ -15,8 +15,8 @@ MODULE qe_drivers_d_gga
!! Module with QE driver routines that calculates the derivatives of XC
!! potential.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: igcx, igcc, is_libxc
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: igcx, igcc, is_libxc
!
IMPLICIT NONE
!

4
XClib/qe_drivers_d_lda_lsda.f90
View File

@ -14,8 +14,8 @@ MODULE qe_drivers_d_lda_lsda
!-------------------------------------------------------------------------
!! Contains the routines to compute the derivative of the LDA XC potential.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: iexch, icorr, is_libxc
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: iexch, icorr, is_libxc
!
IMPLICIT NONE
!

9
XClib/qe_drivers_gga.f90
View File

@ -14,10 +14,11 @@ MODULE qe_drivers_gga
!----------------------------------------------------------------------
!! Contains the GGA drivers that calculate the XC energy and potential.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: igcx, igcc, rho_threshold_gga, grho_threshold_gga,&
exx_started, exx_fraction, screening_parameter, &
gau_parameter
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: igcx, igcc, rho_threshold_gga, &
grho_threshold_gga, exx_started, &
exx_fraction, screening_parameter, &
gau_parameter
!
IMPLICIT NONE
!

6
XClib/qe_drivers_lda_lsda.f90
View File

@ -14,9 +14,9 @@ MODULE qe_drivers_lda_lsda
!-----------------------------------------------------------------------
!! Contains the LDA drivers of QE that calculate XC energy and potential.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: iexch, icorr, rho_threshold_lda, exx_started, &
exx_fraction, finite_size_cell_volume
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: iexch, icorr, rho_threshold_lda, exx_started, &
exx_fraction, finite_size_cell_volume
USE exch_lda
USE corr_lda
!

6
XClib/qe_drivers_mgga.f90
View File

@ -14,9 +14,9 @@ MODULE qe_drivers_mgga
!------------------------------------------------------------------------
!! Contains the mGGA drivers of QE that calculate XC energy and potential.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: imeta, imetac, rho_threshold_mgga, grho2_threshold_mgga,&
tau_threshold_mgga
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: imeta, imetac, rho_threshold_mgga, &
grho2_threshold_mgga, tau_threshold_mgga
USE metagga
!
IMPLICIT NONE

10
XClib/xc_info.f90
View File

@ -13,15 +13,15 @@ PROGRAM xc_info
!
! --- To be run on a single processor ---
!
USE kind_l, ONLY: DP
USE xc_lib, ONLY: xclib_set_dft_from_name, xclib_get_ID, &
xclib_dft_is_libxc, xclib_init_libxc, &
xclib_finalize_libxc
USE kind_l, ONLY: DP
USE xc_lib, ONLY: xclib_set_dft_from_name, xclib_get_ID, &
xclib_dft_is_libxc, xclib_init_libxc, &
xclib_finalize_libxc
USE xclib_utils_and_para, ONLY: stdout
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_par_mod, ONLY: xc_func, xc_info
USE dft_setting_params, ONLY: xc_func, xc_info
#endif
!
IMPLICIT NONE

2
XClib/xc_lib.f90
View File

@ -10,7 +10,7 @@ MODULE xc_lib
!----------------------------------------------------
!! Interface module for \(\texttt{xc_lib}\) library.
!
USE dft_mod
USE dft_setting_routines
!
IMPLICIT NONE
!

10
XClib/xc_wrapper_d_gga.f90
View File

@ -15,15 +15,15 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
!! Wrapper routine. Calls dgcx-driver routines from internal libraries
!! or from the external libxc, depending on the input choice.
!
USE constants_l, ONLY: e2
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: igcx, igcc, is_libxc, rho_threshold_gga, &
grho_threshold_gga
USE constants_l, ONLY: e2
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: igcx, igcc, is_libxc, rho_threshold_gga, &
grho_threshold_gga
USE qe_drivers_d_gga
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_par_mod, ONLY: xc_func, xc_info
USE dft_setting_params, ONLY: xc_func, xc_info
#endif
!
IMPLICIT NONE

6
XClib/xc_wrapper_d_lda_lsda.f90
View File

@ -11,14 +11,14 @@ SUBROUTINE dmxc( length, sr_d, rho_in, dmuxc )
!! Wrapper routine. Calls internal dmxc-driver routines or the external
!! ones from Libxc, depending on the input choice.
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: iexch, icorr, is_libxc, rho_threshold_lda
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: iexch, icorr, is_libxc, rho_threshold_lda
USE qe_drivers_d_lda_lsda
!
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_par_mod, ONLY: xc_func, xc_info
USE dft_setting_params, ONLY: xc_func, xc_info
#endif
!
IMPLICIT NONE

8
XClib/xc_wrapper_gga.f90
View File

@ -17,12 +17,12 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_par_mod, ONLY: xc_func, xc_info
USE dft_setting_params, ONLY: xc_func, xc_info
#endif
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: igcx, igcc, is_libxc, rho_threshold_gga, &
grho_threshold_gga
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: igcx, igcc, is_libxc, rho_threshold_gga, &
grho_threshold_gga
USE qe_drivers_gga
!
IMPLICIT NONE

8
XClib/xc_wrapper_lda_lsda.f90
View File

@ -14,12 +14,12 @@ SUBROUTINE xc( length, sr_d, sv_d, rho_in, ex_out, ec_out, vx_out, vc_out )
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_par_mod, ONLY: xc_func, xc_info
USE dft_setting_params, ONLY: xc_func, xc_info
#endif
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: iexch, icorr, is_libxc, rho_threshold_lda, &
finite_size_cell_volume_set
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: iexch, icorr, is_libxc, rho_threshold_lda, &
finite_size_cell_volume_set
USE qe_drivers_lda_lsda
!
IMPLICIT NONE

4
XClib/xc_wrapper_mgga.f90
View File

@ -15,11 +15,11 @@ SUBROUTINE xc_metagcx( length, ns, np, rho, grho, tau, ex, ec, v1x, v2x, v3x, v1
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_mod, ONLY: get_libxc_flags_exc
USE dft_par_mod, ONLY: xc_func, xc_info
USE dft_setting_params, ONLY: xc_func, xc_info
#endif
!
USE kind_l, ONLY: DP
USE dft_par_mod, ONLY: imeta, imetac, is_libxc, rho_threshold_mgga, &
USE dft_setting_params, ONLY: imeta, imetac, is_libxc, rho_threshold_mgga, &
grho2_threshold_mgga, tau_threshold_mgga, scan_exx, &
exx_started, exx_fraction
USE qe_drivers_mgga

8
XClib/xclib_test.f90
View File

@ -33,17 +33,17 @@ PROGRAM xclib_test
USE xclib_utils_and_para
!--xml
USE xmltools, ONLY: xml_openfile, xml_closefile,xmlr_readtag,&
xmlw_writetag, xmlw_opentag, xmlw_closetag,&
USE xmltools, ONLY: xml_openfile, xml_closefile,xmlr_readtag, &
xmlw_writetag, xmlw_opentag, xmlw_closetag, &
xmlr_opentag, xmlr_closetag, get_attr, add_attr
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_par_mod, ONLY: xc_func, xc_info
USE dft_setting_params, ONLY: xc_func, xc_info
#endif
!
USE dft_par_mod, ONLY: nxc,ncc,ngcx,ngcc,nmeta,exc,corr,gradx,gradc,meta
USE dft_setting_params, ONLY: nxc,ncc,ngcx,ngcc,nmeta,exc,corr,gradx,gradc,meta
IMPLICIT NONE
!