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

XClib - small adds (Libxc ext params example)

This commit is contained in:
fabrizio22 2021-12-07 16:10:51 +01:00
parent 2c44792a15
commit a3d4cda070
3 changed files with 21 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
Doc/user_guide.tex
View File

@ -881,7 +881,7 @@ Several functionals in \libxc\ depend on one or more external parameters. Some o
In order to see the available parameters for a given \libxc\ functional and their corresponding indexes, the \texttt{xc\_infos.x} program is available in \texttt{XClib} folder. For more details see Sec. \ref{SubSec:XCtest}.\\
The two routines can be called almost anywhere in \qe, however, as any other \texttt{XClib} setting routine, they must be declared through the \texttt{xc\_lib} module.\\
Without setting the external parameters inside the code, their default value will be assumed. This could lead to results different from the expectations.\\
In any case, when external parameters are needed by the chosen functionals, a warning message will appear in the output of \qe.
In any case, when external parameters are needed by the chosen functionals, a warning message will appear in the output of \qe. An example of Libxc parameter setting can be found in the \texttt{xclib\_test.f90} code (see below).
%
\paragraph{Functionals with partial output.}
A few \libxc\ functional routines provides the potential but not the energy. These functionals are available in \qe\ for all the families and their output energy is set to zero.

5
XClib/dft_setting_routines.f90
View File

@ -1031,11 +1031,8 @@ CONTAINS
ENDIF
!
n_ext_params(iid) = xc_f03_func_info_get_n_ext_params( xc_info(iid) )
#if (XC_MAJOR_VERSION<=5)
p0 = 0 ; pn = n_ext_params(iid)-1 ; ips = 1
#else
p0 = 1 ; pn = n_ext_params(iid) ; ips = 0
#endif
!
DO ip = p0, pn
par_list(iid,ip+ips) = xc_f03_func_info_get_ext_params_default_value( &
xc_info(iid), ip )

20
XClib/xclib_test.f90
View File

@ -38,7 +38,8 @@ PROGRAM xclib_test
xclib_get_ID, xclib_reset_dft, xc, xc_gcx, &
xc_metagcx, xclib_dft_is_libxc, xclib_init_libxc,&
xclib_finalize_libxc, xclib_set_finite_size_volume,&
xclib_set_auxiliary_flags, xclib_dft_is, start_exx
xclib_set_auxiliary_flags, xclib_dft_is, start_exx,&
set_libxc_ext_param
USE xclib_utils_and_para
!--xml
USE xmltools, ONLY: xml_open_file, xml_closefile,xmlr_readtag, &
@ -581,6 +582,19 @@ PROGRAM xclib_test
#if defined(__LIBXC)
IF (xclib_dft_is_libxc( 'ANY' )) CALL xclib_init_libxc( ns, .FALSE. )
!
IF ( igcc1==428 .AND. is_libxc(4) ) THEN
! Example of how to change an external parameter in a Libxc
! functional (HYB_GGA_XC_HSE06).
! Arguments:
! 1- family-kind index (1:LDAx, 2:LDAc, 3:GGAx, ...);
! 2- parameter index (you find it with xc_infos.x);
! 3- new value of the parameter.
CALL set_libxc_ext_param( 4, 0, 0.25d0 )
CALL set_libxc_ext_param( 4, 1, 0.106d0 )
CALL set_libxc_ext_param( 4, 2, 0.106d0 )
!
ENDIF
!
IF ( xc_kind_error ) THEN
CALL print_test_status( skipped4 )
CALL xclib_finalize_libxc()
@ -653,10 +667,14 @@ PROGRAM xclib_test
ELSE
exc_term = (iexch1+igcx1+imeta1 /= 0)
cor_term = (icorr1+igcc1+imetac1 /= 0)
IF ( exc_term ) xc_kind='X'
IF ( cor_term ) xc_kind='C'
IF ( exc_term .AND. cor_term ) xc_kind='XC'
ENDIF
!
IF (MGGA) THEN
IF (.NOT. xc_derivative ) THEN
xc_kind ='XC'
exc_term = .TRUE.
cor_term = .TRUE.
ELSE