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XClib - some additions to xc_infos

This commit is contained in:
fabrizio22 2021-10-11 13:39:53 +02:00
parent c6b6ea0f90
commit f17b2878c5
2 changed files with 55 additions and 18 deletions
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26
XClib/dft_setting_routines.f90
View File

@ -565,7 +565,7 @@ 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 kind_l, ONLY: DP
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
islda, isgradient, ismeta, exx_fraction, &
screening_parameter, gau_parameter, &
@ -929,12 +929,29 @@ CONTAINS
!-----------------------------------------------------------------------
SUBROUTINE xclib_reset_dft()
!---------------------------------------------------------------------
!! Unset DFT indexes.
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, notset
!! Unset DFT indexes and main parameters.
USE dft_setting_params
IMPLICIT NONE
dft = 'not set'
iexch = notset ; icorr = notset
igcx = notset ; igcc = notset
imeta = notset ; imetac = notset
exx_fraction = 0.d0
is_libxc(:) = .FALSE.
exx_started = .FALSE.
exx_fraction = 0.0_DP
finite_size_cell_volume = -1._DP
rho_threshold_lda = 1.E-10_DP
rho_threshold_gga = 1.E-6_DP ; grho_threshold_gga = 1.E-10_DP
rho_threshold_mgga = 1.E-12_DP ; grho2_threshold_mgga = 1.E-24_DP
tau_threshold_mgga = 1.0E-12_DP
islda = .FALSE. ; isgradient = .FALSE.
has_finite_size_correction = .FALSE.
finite_size_cell_volume_set = .FALSE.
ismeta = .FALSE.
ishybrid = .FALSE.
scan_exx = .FALSE.
beeftype = -1 ; beefvdw = 0
END SUBROUTINE
!
!------------------------------------------------------------------------
@ -1114,8 +1131,7 @@ CONTAINS
&/5X,"provide Exc.")' ) id_vec(iid)
IF ( libxc_flags(iid,1) == 0 ) &
WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," does not ",&
&/5X,"provide Vxc: its correct operation in QE is not ", &
&/5X,"guaranteed.")' ) id_vec(iid)
&/5X,"provide Vxc.")' ) id_vec(iid)
IF ( libxc_flags(iid,2) == 0 ) &
WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," does not ", &
&/5X,"provide Vxc derivative.")' ) id_vec(iid)

47
XClib/xc_infos.f90
View File

@ -16,17 +16,17 @@ PROGRAM xc_infos
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
xclib_finalize_libxc, xclib_set_auxiliary_flags
USE qe_dft_list
USE qe_dft_refs
USE dft_setting_params, ONLY: ishybrid, exx_fraction, screening_parameter, &
gau_parameter
USE dft_setting_routines, ONLY: xclib_set_auxiliary_flags
USE xclib_utils_and_para, ONLY: stdout, nowarning
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_setting_params, ONLY: xc_info, xc_kind_error
USE dft_setting_params, ONLY: xc_info, xc_kind_error, n_ext_params, &
par_list, libxc_flags
#endif
!
IMPLICIT NONE
@ -99,7 +99,7 @@ PROGRAM xc_infos
WRITE(stdout,*) CHAR(10)
ENDIF
!
WRITE(stdout,*) "The inserted XC functional is a composition of the &
WRITE(stdout,*) "The selected XC functional is a composition of the &
&following terms:"
WRITE(stdout,*) CHAR(10)//"LDA"
WRITE(stdout,121) iexch, TRIM(xc_library(is_libxc(1),iexch)), &
@ -137,17 +137,20 @@ PROGRAM xc_infos
dft_r = dft_LDAc_ref(idx)
CASE( 3 )
WRITE(lxc_kind, '(a)') 'EXCHANGE'
WRITE(lxc_family,'(a)') "GGA"
IF (ishybrid) WRITE(lxc_family,'(a)') "Hybrid GGA"
IF (.NOT. ishybrid) WRITE(lxc_family,'(a)') "GGA"
dft_n = dft_GGAx_name(idx)
dft_r = dft_GGAx_ref(idx)
CASE( 4 )
WRITE(lxc_kind, '(a)') 'CORRELATION'
WRITE(lxc_family,'(a)') "GGA"
IF (ishybrid) WRITE(lxc_family,'(a)') "Hybrid GGA"
IF (.NOT. ishybrid) WRITE(lxc_family,'(a)') "GGA"
dft_n = dft_GGAc_name(idx)
dft_r = dft_GGAc_ref(idx)
CASE( 5 )
WRITE(lxc_kind, '(a)') 'EXCHANGE+CORRELATION'
WRITE(lxc_family,'(a)') "MGGA"
IF (ishybrid) WRITE(lxc_family,'(a)') "Hybrid MGGA"
IF (.NOT. ishybrid) WRITE(lxc_family,'(a)') "MGGA"
dft_n = dft_MGGA_name(idx)
dft_r = dft_MGGA_ref(idx)
END SELECT
@ -210,18 +213,36 @@ PROGRAM xc_infos
WRITE(stdout, '(" - Name: ",a)') TRIM(xc_f03_func_info_get_name(xc_info(i)))
WRITE(stdout, '(" - Family: ",a)') TRIM(lxc_family)
WRITE(stdout, '(" - Kind: ",a)') TRIM(lxc_kind)
n_ext = xc_f03_func_info_get_n_ext_params( xc_info(i) )
IF ( n_ext/=0 ) THEN
WRITE(stdout, '(" - External parameters: ",i3)') n_ext
DO ii = 0, n_ext-1
!
IF ( n_ext_params(i)/=0 ) THEN
WRITE(stdout, '(" - External parameters: ",i3)') n_ext_params(i)
DO ii = 0, n_ext_params(i)-1
WRITE(stdout, '(" ",i3,") ",a)') ii,&
TRIM(xc_f03_func_info_get_ext_params_description(xc_info(i), ii))
WRITE(stdout,*) ' Default value: ', &
xc_f03_func_info_get_ext_params_default_value(xc_info(i), ii)
WRITE(stdout,*) ' Default value: ', par_list(i,ii+1)
ENDDO
ELSE
WRITE(stdout, '(" - External parameters: NONE")')
ENDIF
!
WRITE(stdout, '(" - Special warnings: ")')
IF ( libxc_flags(i,0) == 0 ) THEN
WRITE(stdout,'(4X,"[w00] libxc functional with ID ",I4," does not ",&
&/4X,"provide Exc.")' ) idx
ELSEIF ( libxc_flags(i,1) == 0 ) THEN
WRITE(stdout,'(4X,"[w01] libxc functional with ID ",I4," does not ",&
&/4X,"provide Vxc.")' ) idx
ELSEIF ( libxc_flags(i,2) == 0 ) THEN
WRITE(stdout,'(4X,"[w02] libxc functional with ID ",I4," does not ", &
&/4X,"provide Vxc derivative.")' ) idx
ELSEIF ( libxc_flags(i,15) == 1 ) THEN
WRITE(stdout,'(4X,"[w15] libxc functional with ID ",I4," depends on", &
&/4X," the laplacian of the density, which is currently set",&
&/4X," to zero.")' ) idx
ELSE
WRITE(stdout, '(4X,"NONE")')
ENDIF
!
WRITE(stdout, '(" - Reference(s):")')
ii = 0
DO WHILE( ii >= 0 )