scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

A fix in PP/ppacf.f90 and minor fixes in funct.f90

This commit is contained in:
Fabrizio Ferrari 2019-06-04 17:21:57 +00:00 committed by giannozz
parent 15be7fc6d6
commit 34e02eb0a2
2 changed files with 36 additions and 36 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

68
Modules/funct.f90
View File

@ -8,8 +8,8 @@
!-------------------------------------------------------------------
MODULE funct
!-------------------------------------------------------------------
!! This module contains data defining the DFT FUNCTIONal in use
!! and a number of FUNCTIONs and subroutines to manage them.
!! This module contains data defining the DFT functional in use
!! and a number of functions and subroutines to manage them.
!! Data are PRIVATE and are accessed and set only by FUNCTION calls.
!
! setting routines: set_dft_from_name (previously which_dft)
@ -18,14 +18,14 @@ MODULE funct
! start_exx
! stop_exx
! set_finite_size_volume
! retrieve FUNCTIONs: get_dft_name, get_dft_short, get_dft_long
! retrieve functions: get_dft_name, get_dft_short, get_dft_long
! get_iexch
! get_icorr
! get_igcx
! get_igcc
! get_exx_fraction
! write_dft_name
! logical FUNCTIONs: dft_is_gradient
! logical functions: dft_is_gradient
! dft_is_meta
! dft_is_hybrid
! dft_is_nonlocc
@ -41,7 +41,7 @@ MODULE funct
PRIVATE
SAVE
!
! subroutines/FUNCTIONs managing dft name and indices
! subroutines/functions managing dft name and indices
PUBLIC :: set_dft_from_indices, set_dft_from_name
PUBLIC :: enforce_input_dft, write_dft_name
PUBLIC :: get_dft_name, get_dft_short, get_dft_long,&
@ -50,13 +50,13 @@ MODULE funct
PUBLIC :: dft_is_gradient, dft_is_meta, dft_is_hybrid, dft_is_nonlocc, igcc_is_lyp
PUBLIC :: set_auxiliary_flags
!
! additional subroutines/FUNCTIONs for hybrid FUNCTIONals
! additional subroutines/functions for hybrid functionals
PUBLIC :: start_exx, stop_exx, get_exx_fraction, exx_is_active
PUBLIC :: set_exx_fraction, dft_force_hybrid
PUBLIC :: set_screening_parameter, get_screening_parameter
PUBLIC :: set_gau_parameter, get_gau_parameter
!
! additional subroutines/FUNCTIONs for finite size corrections
! additional subroutines/functions for finite size corrections
PUBLIC :: dft_has_finite_size_correction, set_finite_size_volume
! rpa specific
PUBLIC :: init_dft_exxrpa, enforce_dft_exxrpa
@ -67,7 +67,7 @@ MODULE funct
PUBLIC :: tau_xc_array, tau_xc_array_spin
PUBLIC :: nlc
!
! PRIVATE variables defining the DFT FUNCTIONal
! PRIVATE variables defining the DFT functional
!
PRIVATE :: dft, iexch, icorr, igcx, igcc, imeta, inlc
PRIVATE :: is_libxc
@ -80,7 +80,7 @@ MODULE funct
CHARACTER(LEN=25) :: dft = 'not set'
!
! ------------------------------------------------------------------------
! "dft" is the exchange-correlation FUNCTIONal label, as set by the user,
! "dft" is the exchange-correlation functional label, as set by the user,
! using either set_dft_from_name or set_dft_from_indices. It can contain
! either the short names or a series of the keywords listed below.
! All operations on names are case-insensitive.
@ -170,7 +170,7 @@ MODULE funct
! "pbx" Perdew-Burke-Ernzenhof exch igcx =3
! "rpb" revised PBE by Zhang-Yang igcx =4
! "hcth" Cambridge exch, Handy et al igcx =5
! "optx" Handy's exchange FUNCTIONal igcx =6
! "optx" Handy's exchange functional igcx =6
! "pb0x" PBE0 (PBE exchange*0.75) igcx =8
! "b3lp" B3LYP (Becke88*0.72) igcx =9
! "psx" PBEsol exchange igcx =10
@ -219,7 +219,7 @@ MODULE funct
! "q2dc" Q2D correlation grad corr igcc =12
! "x3lp" X3LYP (Lee-Yang-Parr*0.871) igcc =13
!
! Meta-GGA FUNCTIONals
! Meta-GGA functionals
! "tpss" TPSS Meta-GGA imeta=1
! "m6lx" M06L Meta-GGA imeta=2
! "tb09" TB09 Meta-GGA imeta=3
@ -227,7 +227,7 @@ MODULE funct
! "scan" SCAN Meta-GGA imeta=5
! "sca0" SCAN0 Meta-GGA imeta=6
!
! Van der Waals FUNCTIONals (nonlocal term only)
! Van der Waals functionals (nonlocal term only)
! "nonlc" none inlc =0 (default)
! "vdw1" vdW-DF1 inlc =1
! "vdw2" vdW-DF2 inlc =2
@ -299,7 +299,7 @@ MODULE funct
! ev93 Engel-Vosko, Phys. Rev. B 47, 13164 (1993)
!
! NOTE ABOUT HSE: there are two slight deviations with respect to the HSE06
! FUNCTIONal as it is in Gaussian code (that is considered as the reference
! 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
@ -596,13 +596,13 @@ CONTAINS
CALL errore( 'set_dft_from_name', 'obsolete XC label, use VDW-DF-OB86', 1 )
! Special case vdW-DF-X
CASE( 'VDW-DF-X' )
CALL errore( 'set_dft_from_name', 'FUNCTIONal not yet implemented', 1 )
CALL errore( 'set_dft_from_name', 'functional not yet implemented', 1 )
! Special case vdW-DF-Y
CASE( 'VDW-DF-Y' )
CALL errore( 'set_dft_from_name', 'FUNCTIONal not yet implemented', 1 )
CALL errore( 'set_dft_from_name', 'functional not yet implemented', 1 )
! Special case vdW-DF-Z
CASE( 'VDW-DF-Z' )
CALL errore( 'set_dft_from_name', 'FUNCTIONal not yet implemented', 1 )
CALL errore( 'set_dft_from_name', 'functional not yet implemented', 1 )
! Case for old RRKJ format, containing indices instead of label
CASE DEFAULT
IF ('INDEX:' == dftout(1:6)) THEN
@ -670,21 +670,21 @@ CONTAINS
WRITE(stdout,*) icorr, save_icorr
CALL errore( 'set_dft_from_name', ' conflicting values for icorr', 1 )
ENDIF
IF (save_igcx /= notset .AND. save_igcx /= igcx) THEN
IF (save_igcx /= notset .AND. save_igcx /= igcx) THEN
WRITE(stdout,*) igcx, save_igcx
CALL errore( 'set_dft_from_name', ' conflicting values for igcx', 1 )
CALL errore( 'set_dft_from_name', ' conflicting values for igcx', 1 )
ENDIF
IF (save_igcc /= notset .AND. save_igcc /= igcc) THEN
IF (save_igcc /= notset .AND. save_igcc /= igcc) THEN
WRITE (stdout,*) igcc, save_igcc
CALL errore( 'set_dft_from_name', ' conflicting values for igcc', 1 )
CALL errore( 'set_dft_from_name', ' conflicting values for igcc', 1 )
ENDIF
IF (save_meta /= notset .AND. save_meta /= imeta) THEN
IF (save_meta /= notset .AND. save_meta /= imeta) THEN
WRITE (stdout,*) inlc, save_meta
CALL errore( 'set_dft_from_name', ' conflicting values for imeta', 1 )
ENDIF
IF (save_inlc /= notset .AND. save_inlc /= inlc) THEN
IF (save_inlc /= notset .AND. save_inlc /= inlc) THEN
WRITE (stdout,*) inlc, save_inlc
CALL errore( 'set_dft_from_name', ' conflicting values for inlc', 1 )
CALL errore( 'set_dft_from_name', ' conflicting values for inlc', 1 )
ENDIF
!
RETURN
@ -735,7 +735,7 @@ CONTAINS
ENDDO
!
#if defined(__LIBXC)
matching = xc_f90_FUNCTIONal_get_number( dft(ii:ii+1+j) )
matching = xc_f90_functional_get_number( dft(ii:ii+1+j) )
!
CALL xc_f90_func_init( xc_func, xc_info, matching, 1 )
family = xc_f90_info_family( xc_info )
@ -747,7 +747,7 @@ CONTAINS
RETURN
ENDIF
#else
CALL errore( 'matching', 'A libxc FUNCTIONal has been found, &
CALL errore( 'matching', 'A libxc functional has been found, &
&but libxc library is not active', 1 )
#endif
ii = ii+2+j
@ -818,7 +818,7 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE set_auxiliary_flags
!-----------------------------------------------------------------------
!! Set logical flags describing the complexity of the xc FUNCTIONal
!! Set logical flags describing the complexity of the xc functional
!! define the fraction of exact exchange used by hybrid fuctionals.
!
isnonlocc = (inlc > 0)
@ -885,8 +885,8 @@ CONTAINS
SUBROUTINE enforce_input_dft( dft_, nomsg )
!---------------------------------------------------------------------
!! Translates a string containing the exchange-correlation name
!! into internal indices and force any subsequent CALL to set_dft_from_name
!! to RETURN without changing them.
!! into internal indices and force any subsequent call to
!! \(\textrm{set_dft_from_name}\) to return without changing them.
!
IMPLICIT NONE
!
@ -899,7 +899,7 @@ CONTAINS
!
IF ( PRESENT(nomsg) ) RETURN
!
WRITE(stdout,'(/,5x,a)') "IMPORTANT: XC FUNCTIONal enforced from input :"
WRITE(stdout,'(/,5x,a)') "IMPORTANT: XC functional enforced from input :"
CALL write_dft_name
WRITE(stdout,'(5x,a)') "Any further DFT definition will be discarded"
WRITE(stdout,'(5x,a/)') "Please, verify this is what you really want"
@ -922,7 +922,7 @@ CONTAINS
exx_fraction = 1.0_DP
ishybrid = ( exx_fraction /= 0.0_DP )
!
WRITE(stdout,'(/,5x,a)') "XC FUNCTIONal enforced to be EXXRPA"
WRITE(stdout,'(/,5x,a)') "XC functional enforced to be EXXRPA"
CALL write_dft_name
WRITE(stdout,'(5x,a)') "!!! Any further DFT definition will be discarded"
WRITE(stdout,'(5x,a/)') "!!! Please, verify this is what you really want !"
@ -942,7 +942,7 @@ CONTAINS
ishybrid = ( exx_fraction /= 0.0_DP )
!
WRITE(stdout,'(/,5x,a)') "Only exx_fraction is set to 1.d0"
WRITE(stdout,'(5x,a)') "XC FUNCTIONal still not changed"
WRITE(stdout,'(5x,a)') "XC functional still not changed"
!
CALL write_dft_name
!
@ -1344,7 +1344,7 @@ SUBROUTINE init_xc( family )
iexch_l = get_iexch()
icorr_l = get_icorr()
!
IF (iexch_l==-1 .OR. icorr_l==-1) CALL errore( 'init_xc', 'LDA FUNCTIONal &
IF (iexch_l==-1 .OR. icorr_l==-1) CALL errore( 'init_xc', 'LDA functional &
& indexes not well defined', 1 )
!
! hybrid exchange vars
@ -1365,7 +1365,7 @@ SUBROUTINE init_xc( family )
igcx_l = get_igcx()
igcc_l = get_igcc()
!
IF (igcx_l==-1 .OR. igcc_l==-1) CALL errore( 'init_xc', 'GGA FUNCTIONal &
IF (igcx_l==-1 .OR. igcc_l==-1) CALL errore( 'init_xc', 'GGA functional &
& indexes not well defined', 2 )
!
! hybrid exchange vars
@ -1485,7 +1485,7 @@ END SUBROUTINE tau_xc
SUBROUTINE tau_xc_array (nnr, rho, grho, tau, ex, ec, v1x, v2x, v3x, v1c, v2c, v3c)
! HK/MCA : the xc_func_init is slow and is called too many times
! HK/MCA : we modify this SUBROUTINE so that the overhead could be minimized
! HK/MCA : we modify this subroutine so that the overhead could be minimized
!-----------------------------------------------------------------------
! gradient corrections for exchange and correlation - Hartree a.u.
! See comments at the beginning of module for implemented cases

4
PP/src/ppacf.f90
View File

@ -185,8 +185,6 @@ PROGRAM do_ppacf
lecnl_qxln = .FALSE.
lecnl_qx = .FALSE.
!
CALL init_xc( 'ALL' )
!
IF (ionode) THEN
!
CALL input_from_file()
@ -320,6 +318,8 @@ PROGRAM do_ppacf
ENDIF
ttclda = 0._DP
!
CALL init_xc( 'ALL' )
!
! ... coupling constant > 0
!
DO icc = 0, ncc