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XClib - management of unusable Libxc dfts

This commit is contained in:
fabrizio22 2021-09-28 12:08:31 +02:00
parent b4e227ef11
commit 001fe34adf
6 changed files with 111 additions and 83 deletions
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5
XClib/dft_setting_params.f90
View File

@ -40,9 +40,10 @@ MODULE dft_setting_params
!! number of external parameters for each functional !! number of external parameters for each functional
REAL(DP) :: par_list(6,50) REAL(DP) :: par_list(6,50)
!! list of external parameters !! list of external parameters
LOGICAL :: libxc_dft_not_usable(6) = .FALSE. LOGICAL :: xc_kind_error = .FALSE.
!! some Libxc dfts are currently not usable in QE (for example !! some Libxc dfts are currently not usable in QE (for example
!! kinetic dfts and others) !! kinetic dfts). If one of them is detected this variable is
!! set to TRUE.
#endif #endif
! !
LOGICAL :: exx_started = .FALSE. LOGICAL :: exx_started = .FALSE.

71
XClib/dft_setting_routines.f90
View File

@ -45,10 +45,11 @@ CONTAINS
!! Translates a string containing the exchange-correlation name !! Translates a string containing the exchange-correlation name
!! into internal indices iexch, icorr, igcx, igcc, inlc, imeta. !! into internal indices iexch, icorr, igcx, igcc, inlc, imeta.
! !
USE xclib_utils_and_para,ONLY: nowarning
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, & USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
discard_input_dft, is_libxc, dft, scan_exx, notset discard_input_dft, is_libxc, dft, scan_exx, notset
#if defined(__LIBXC) #if defined(__LIBXC)
USE dft_setting_params, ONLY: libxc_dft_not_usable USE dft_setting_params, ONLY: xc_kind_error
#endif #endif
USE qe_dft_list, ONLY: nxc, ncc, ngcx, ngcc, nmeta, get_IDs_from_shortname, & USE qe_dft_list, ONLY: nxc, ncc, ngcx, ngcc, nmeta, get_IDs_from_shortname, &
dft_LDAx_name, dft_LDAc_name, dft_GGAx_name, & dft_LDAx_name, dft_LDAc_name, dft_GGAx_name, &
@ -160,8 +161,8 @@ CONTAINS
ENDIF ENDIF
! !
! !
! ... A workaround to keep the q-e input notation for SCAN-functionals ! ... A workaround to keep the q-e input notation for SCAN and TB09
! valid. ! functionals valid.
#if defined(__LIBXC) #if defined(__LIBXC)
IF (imeta==5 .OR. imeta==6) THEN IF (imeta==5 .OR. imeta==6) THEN
IF (imeta==6) scan_exx = .TRUE. IF (imeta==6) scan_exx = .TRUE.
@ -225,28 +226,23 @@ CONTAINS
ENDIF ENDIF
ENDDO ENDDO
! !
IF ( n_ext_params /= 0 ) THEN IF ( is_libxc(ii) .AND. .NOT.nowarning ) THEN
! WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," depends",& IF ( n_ext_params /= 0 ) &
! &/5X," on external parameters: check the user_guide of",& WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," depends",&
! &/5X," QE if you need to modify them or to check their", & &/5X," on external parameters: check the user_guide of",&
! &/5x," default values.")' ) id_vec(ii) &/5X," QE if you need to modify them or to check their",&
ENDIF &/5x," default values.")' ) id_vec(ii)
IF ( flag_v(1) == 0 ) THEN IF ( flag_v(1) == 0 ) &
libxc_dft_not_usable(ii) = .TRUE.
WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," does not ",& WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," does not ",&
&/5X,"provide Exc: its correct operation in QE is not ",& &/5X,"provide Exc.")' ) id_vec(ii)
IF ( flag_v(2) == 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(ii) &/5X,"guaranteed.")' ) id_vec(ii)
ENDIF IF (dftout(1:3) .EQ. 'XC-' .AND. flag_v(3) == 0 ) &
IF ( flag_v(2) == 0 ) THEN WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," does not ", &
libxc_dft_not_usable(ii) = .TRUE.
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(ii)
ENDIF
IF (dftout(1:3) .EQ. 'XC-' .AND. flag_v(3) == 0 ) THEN
WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," does not ",&
&/5X,"provide Vxc derivative: its correct operation in QE is",& &/5X,"provide Vxc derivative: its correct operation in QE is",&
&/5X," not guaranteed when derivative is needed.")' ) id_vec(ii) &/5X," not possible when derivative is needed.")' ) id_vec(ii)
ENDIF ENDIF
CALL xc_f03_func_end( xc_func03 ) CALL xc_f03_func_end( xc_func03 )
ENDIF ENDIF
@ -280,27 +276,27 @@ CONTAINS
! !
IF (save_iexch /= notset .AND. save_iexch /= iexch) THEN IF (save_iexch /= notset .AND. save_iexch /= iexch) THEN
WRITE(stdout,*) iexch, save_iexch WRITE(stdout,*) iexch, save_iexch
CALL xclib_error( 'set_dft_from_name', ' conflicting values for iexch', 1 ) CALL xclib_error( 'set_dft_from_name', ' conflicting values for iexch', 2 )
ENDIF ENDIF
IF (save_icorr /= notset .AND. save_icorr /= icorr) THEN IF (save_icorr /= notset .AND. save_icorr /= icorr) THEN
WRITE(stdout,*) icorr, save_icorr WRITE(stdout,*) icorr, save_icorr
CALL xclib_error( 'set_dft_from_name', ' conflicting values for icorr', 1 ) CALL xclib_error( 'set_dft_from_name', ' conflicting values for icorr', 3 )
ENDIF ENDIF
IF (save_igcx /= notset .AND. save_igcx /= igcx) THEN IF (save_igcx /= notset .AND. save_igcx /= igcx) THEN
WRITE(stdout,*) igcx, save_igcx WRITE(stdout,*) igcx, save_igcx
CALL xclib_error( 'set_dft_from_name', ' conflicting values for igcx', 1 ) CALL xclib_error( 'set_dft_from_name', ' conflicting values for igcx', 4 )
ENDIF ENDIF
IF (save_igcc /= notset .AND. save_igcc /= igcc) THEN IF (save_igcc /= notset .AND. save_igcc /= igcc) THEN
WRITE(stdout,*) igcc, save_igcc WRITE(stdout,*) igcc, save_igcc
CALL xclib_error( 'set_dft_from_name', ' conflicting values for igcc', 1 ) CALL xclib_error( 'set_dft_from_name', ' conflicting values for igcc', 5 )
ENDIF ENDIF
IF (save_meta /= notset .AND. save_meta /= imeta) THEN IF (save_meta /= notset .AND. save_meta /= imeta) THEN
WRITE(stdout,*) imeta, save_meta WRITE(stdout,*) imeta, save_meta
CALL xclib_error( 'set_dft_from_name', ' conflicting values for imeta', 1 ) CALL xclib_error( 'set_dft_from_name', ' conflicting values for imeta', 6 )
ENDIF ENDIF
IF (save_metac /= notset .AND. save_metac /= imetac) THEN IF (save_metac /= notset .AND. save_metac /= imetac) THEN
WRITE(stdout,*) imetac, save_metac WRITE(stdout,*) imetac, save_metac
CALL xclib_error( 'set_dft_from_name', ' conflicting values for imetac', 1 ) CALL xclib_error( 'set_dft_from_name', ' conflicting values for imetac', 7 )
ENDIF ENDIF
! !
RETURN RETURN
@ -390,7 +386,8 @@ CONTAINS
!! It also makes some compatibility checks. !! It also makes some compatibility checks.
! !
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, & USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc, exx_fraction is_libxc, exx_fraction, xc_kind_error
USE xclib_utils_and_para, ONLY: nowarning
! !
IMPLICIT NONE IMPLICIT NONE
! !
@ -447,6 +444,8 @@ CONTAINS
iexch = 0 iexch = 0
is_libxc(1) = .FALSE. is_libxc(1) = .FALSE.
ENDIF ENDIF
ELSE
xc_kind_error = .TRUE.
ENDIF ENDIF
fkind_v(1) = fkind fkind_v(1) = fkind
! !
@ -459,6 +458,8 @@ CONTAINS
IF ( LEN(TRIM(name)) > prev_len(4) ) igcc = i IF ( LEN(TRIM(name)) > prev_len(4) ) igcc = i
is_libxc(4) = .TRUE. is_libxc(4) = .TRUE.
prev_len(4) = LEN(TRIM(name)) prev_len(4) = LEN(TRIM(name))
ELSE
xc_kind_error = .TRUE.
ENDIF ENDIF
fkind_v(2) = fkind fkind_v(2) = fkind
! !
@ -471,6 +472,8 @@ CONTAINS
IF ( LEN(TRIM(name)) > prev_len(6) ) imetac = i IF ( LEN(TRIM(name)) > prev_len(6) ) imetac = i
is_libxc(6) = .TRUE. is_libxc(6) = .TRUE.
prev_len(6) = LEN(TRIM(name)) prev_len(6) = LEN(TRIM(name))
ELSE
xc_kind_error = .TRUE.
ENDIF ENDIF
fkind_v(3) = fkind fkind_v(3) = fkind
! !
@ -486,6 +489,10 @@ CONTAINS
! !
! ... Compatibility checks ! ... Compatibility checks
! !
IF ( xc_kind_error .AND. .NOT.nowarning ) &
CALL xclib_error( 'matching_libxc', 'a Libxc functional of a kind not &
&usable in QE has been found', 1 )
!
! LDA: ! LDA:
IF (iexch/=0 .AND. fkind_v(1)==XC_EXCHANGE_CORRELATION) & IF (iexch/=0 .AND. fkind_v(1)==XC_EXCHANGE_CORRELATION) &
CALL xclib_infomsg( 'matching_libxc', 'WARNING: an EXCHANGE+CORRELATION & CALL xclib_infomsg( 'matching_libxc', 'WARNING: an EXCHANGE+CORRELATION &
@ -505,7 +512,7 @@ CONTAINS
! (imeta defines both exchange and correlation term for q-e mGGA functionals) ! (imeta defines both exchange and correlation term for q-e mGGA functionals)
IF (imeta/=0 .AND. (.NOT. is_libxc(5)) .AND. imetac/=0) & IF (imeta/=0 .AND. (.NOT. is_libxc(5)) .AND. imetac/=0) &
CALL xclib_error( 'matching_libxc', 'Two conflicting metaGGA functionals & CALL xclib_error( 'matching_libxc', 'Two conflicting metaGGA functionals &
&have been found', 1 ) &have been found', 2 )
! !
IF (imeta/=0 .AND. fkind_v(3)==XC_EXCHANGE_CORRELATION) & IF (imeta/=0 .AND. fkind_v(3)==XC_EXCHANGE_CORRELATION) &
CALL xclib_infomsg( 'matching_libxc', 'WARNING: an EXCHANGE+CORRELATION f& CALL xclib_infomsg( 'matching_libxc', 'WARNING: an EXCHANGE+CORRELATION f&
@ -1159,7 +1166,7 @@ CONTAINS
USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, & USE dft_setting_params, ONLY: iexch, icorr, igcx, igcc, imeta, imetac, &
is_libxc, libxc_initialized is_libxc, libxc_initialized
#if defined(__LIBXC) #if defined(__LIBXC)
USE dft_setting_params, ONLY: xc_func, libxc_dft_not_usable USE dft_setting_params, ONLY: xc_func, xc_kind_error
#endif #endif
IMPLICIT NONE IMPLICIT NONE
INTEGER :: iid INTEGER :: iid
@ -1175,9 +1182,9 @@ CONTAINS
CALL xc_f03_func_end( xc_func(iid) ) CALL xc_f03_func_end( xc_func(iid) )
libxc_initialized(iid) = .FALSE. libxc_initialized(iid) = .FALSE.
is_libxc(iid) = .FALSE. is_libxc(iid) = .FALSE.
libxc_dft_not_usable(iid) = .FALSE.
ENDIF ENDIF
ENDDO ENDDO
xc_kind_error = .FALSE.
#endif #endif
RETURN RETURN
END SUBROUTINE xclib_finalize_libxc END SUBROUTINE xclib_finalize_libxc

3
XClib/qe_drivers_gga.f90
View File

@ -41,7 +41,6 @@ SUBROUTINE gcxc( length, rho_in, grho_in, sx_out, sc_out, v1x_out, &
! !
USE exch_gga USE exch_gga
USE corr_gga USE corr_gga
USE beef_interface, ONLY: beefx, beeflocalcorr
! !
IMPLICIT NONE IMPLICIT NONE
! !
@ -403,7 +402,6 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
!! Gradient corrections for exchange - Hartree a.u. !! Gradient corrections for exchange - Hartree a.u.
! !
USE exch_gga USE exch_gga
USE beef_interface, ONLY: beefx
! !
IMPLICIT NONE IMPLICIT NONE
! !
@ -860,7 +858,6 @@ SUBROUTINE gcc_spin( length, rho_in, zeta_io, grho_in, sc_out, v1c_out, v2c_out
!! Implemented: Perdew86, GGA (PW91), PBE !! Implemented: Perdew86, GGA (PW91), PBE
! !
USE corr_gga USE corr_gga
USE beef_interface, ONLY: beeflocalcorrspin
! !
IMPLICIT NONE IMPLICIT NONE
! !

12
XClib/xc_infos.f90
View File

@ -22,11 +22,11 @@ PROGRAM xc_infos
USE dft_setting_params, ONLY: ishybrid, exx_fraction, screening_parameter, & USE dft_setting_params, ONLY: ishybrid, exx_fraction, screening_parameter, &
gau_parameter gau_parameter
USE dft_setting_routines, ONLY: xclib_set_auxiliary_flags USE dft_setting_routines, ONLY: xclib_set_auxiliary_flags
USE xclib_utils_and_para, ONLY: stdout USE xclib_utils_and_para, ONLY: stdout, nowarning
#if defined(__LIBXC) #if defined(__LIBXC)
#include "xc_version.h" #include "xc_version.h"
USE xc_f03_lib_m USE xc_f03_lib_m
USE dft_setting_params, ONLY: xc_func, xc_info, libxc_dft_not_usable USE dft_setting_params, ONLY: xc_func, xc_info, xc_kind_error
#endif #endif
! !
IMPLICIT NONE IMPLICIT NONE
@ -61,8 +61,14 @@ PROGRAM xc_infos
! PRINT DFT INFOS ! PRINT DFT INFOS
!========================================================================== !==========================================================================
! !
nowarning = .TRUE.
!
CALL xclib_set_dft_from_name( dft ) CALL xclib_set_dft_from_name( dft )
! !
IF ( xc_kind_error ) WRITE(stdout,*) 'WARNING: This functional includes terms &
&that are currently not usable in QE (kin&
&etic) and they will be ignored.'
!
iexch = xclib_get_ID('LDA','EXCH') iexch = xclib_get_ID('LDA','EXCH')
is_libxc(1) = xclib_dft_is_libxc('LDA','EXCH') is_libxc(1) = xclib_dft_is_libxc('LDA','EXCH')
icorr = xclib_get_ID('LDA','CORR') icorr = xclib_get_ID('LDA','CORR')
@ -199,8 +205,6 @@ PROGRAM xc_infos
! !
WRITE(stdout,*) CHAR(10) WRITE(stdout,*) CHAR(10)
WRITE(*,'(i1,". Functional with ID: ", i3 )') i, idx WRITE(*,'(i1,". Functional with ID: ", i3 )') i, idx
IF ( libxc_dft_not_usable(i) ) WRITE(stdout,*) 'This functional is currently not&
& usable in QE'
WRITE(stdout, '(" - Name: ",a)') TRIM(xc_f03_func_info_get_name(xc_info(i))) WRITE(stdout, '(" - Name: ",a)') TRIM(xc_f03_func_info_get_name(xc_info(i)))
WRITE(stdout, '(" - Family: ",a)') TRIM(lxc_family) WRITE(stdout, '(" - Family: ",a)') TRIM(lxc_family)
WRITE(stdout, '(" - Kind: ",a)') TRIM(lxc_kind) WRITE(stdout, '(" - Kind: ",a)') TRIM(lxc_kind)

70
XClib/xclib_test.f90
View File

@ -30,10 +30,7 @@ PROGRAM xclib_test
!! * derivative of xc potential. !! * derivative of xc potential.
! !
!! See README.TEST file for more details. !! See README.TEST file for more details.
!
!- [dopo merge Vxc_gpu: versione gpu]
USE kind_l, ONLY: DP USE kind_l, ONLY: DP
USE constants_l, ONLY: pi USE constants_l, ONLY: pi
USE xc_lib, ONLY: xclib_set_dft_from_name, xclib_set_exx_fraction, & USE xc_lib, ONLY: xclib_set_dft_from_name, xclib_set_exx_fraction, &
@ -50,7 +47,7 @@ PROGRAM xclib_test
#if defined(__LIBXC) #if defined(__LIBXC)
#include "xc_version.h" #include "xc_version.h"
USE xc_f03_lib_m USE xc_f03_lib_m
USE dft_setting_params, ONLY: xc_func, xc_info, libxc_dft_not_usable USE dft_setting_params, ONLY: xc_func, xc_info, xc_kind_error
#endif #endif
USE dft_setting_params, ONLY: is_libxc USE dft_setting_params, ONLY: is_libxc
! !
@ -92,7 +89,7 @@ PROGRAM xclib_test
! !
!---------- DFT infos ------------------------- !---------- DFT infos -------------------------
INTEGER :: iexch1, icorr1, igcx1, igcc1, imeta1, imetac1 INTEGER :: iexch1, icorr1, igcx1, igcc1, imeta1, imetac1
INTEGER :: id_vec(6), n_qe_func INTEGER :: id_vec(6), n_qe_func, naver
LOGICAL :: LDA, GGA, MGGA, POLARIZED LOGICAL :: LDA, GGA, MGGA, POLARIZED
! !
!-------- Various params ------------------- !-------- Various params -------------------
@ -114,7 +111,7 @@ PROGRAM xclib_test
! !
!---------- Indexes --------------------------- !---------- Indexes ---------------------------
INTEGER :: id, ii, ns, np, ipol, ithr, nthr, iip, iout, & INTEGER :: id, ii, ns, np, ipol, ithr, nthr, iip, iout, &
iaverout, l iaverout, iavernull, l
! !
!---------- XClib input vars ------------------ !---------- XClib input vars ------------------
REAL(DP), ALLOCATABLE :: rho(:,:), rho_tz(:,:) REAL(DP), ALLOCATABLE :: rho(:,:), rho_tz(:,:)
@ -173,12 +170,13 @@ PROGRAM xclib_test
! ... output ! ... output
INTEGER :: iunpun, iun, nlen1, nlen2 INTEGER :: iunpun, iun, nlen1, nlen2
LOGICAL :: found, exc_term=.TRUE., cor_term=.TRUE. LOGICAL :: found, exc_term=.TRUE., cor_term=.TRUE.
CHARACTER(LEN=30), PARAMETER :: failed='**NO MATCH**', & CHARACTER(LEN=40), PARAMETER :: failed='**NO MATCH**', &
skipped='**skipped - by default**', & skipped='**skipped - by default**', &
skipped2='**skipped - not found in xml**',& skipped2='**skipped - not found in xml**',&
skipped3='**skipped - needs Libxc**',& skipped3='**skipped - needs Libxc**',&
skipped4='**skipped - Libxc dft not usable in QE**' skipped4='**skipped - Libxc dft not usable in QE**'
CHARACTER(LEN=10), PARAMETER :: passed='match', stored='stored' CHARACTER(LEN=18), PARAMETER :: passed='match', stored='stored', &
passed0='match (but null!)'
CHARACTER(LEN=6) :: gen_version = '' CHARACTER(LEN=6) :: gen_version = ''
CHARACTER(LEN=5) :: libxc_version='none', libxc_gen_version = '' CHARACTER(LEN=5) :: libxc_version='none', libxc_gen_version = ''
! !
@ -228,6 +226,8 @@ PROGRAM xclib_test
xc_derivative = .FALSE. xc_derivative = .FALSE.
nspin = 1 nspin = 1
! !
nowarning = .TRUE.
!
!========================================================================== !==========================================================================
! GET INPUT FROM FILE ! GET INPUT FROM FILE
!========================================================================== !==========================================================================
@ -390,6 +390,9 @@ PROGRAM xclib_test
! !
DO id = 1, n_qe_func DO id = 1, n_qe_func
! !
if (id==160 .or.id==182) cycle
CALL xclib_reset_dft() CALL xclib_reset_dft()
! !
IF ( dft_init=='all_terms' ) THEN IF ( dft_init=='all_terms' ) THEN
@ -427,10 +430,10 @@ PROGRAM xclib_test
! !
xc_data="XC_DATA__________" xc_data="XC_DATA__________"
! !
! ... skipped cases (need further checks) ! ... skipped cases (some need further checks)
! !
IF ( TRIM(dft)=='xxxx' .OR.TRIM(dft)=='NONE' .OR. & IF ( TRIM(dft)=='xxxx' .OR.TRIM(dft)=='NONE' .OR. &
TRIM(dft)=='TB09' .OR.TRIM(dft)=='META' .OR. & TRIM(dft)=='META' .OR. & !TRIM(dft)=='TB09' .OR. &
TRIM(dft)=='SCA0' .OR.TRIM(dft)=='TPSS' .OR. & TRIM(dft)=='SCA0' .OR.TRIM(dft)=='TPSS' .OR. &
TRIM(dft)=='SCAN0'.OR.TRIM(dft)=='PZ+META'.OR. & TRIM(dft)=='SCAN0'.OR.TRIM(dft)=='PZ+META'.OR. &
TRIM(dft)=='PBE+META' ) THEN TRIM(dft)=='PBE+META' ) THEN
@ -443,7 +446,7 @@ PROGRAM xclib_test
CYCLE CYCLE
ENDIF ENDIF
#endif #endif
! libxc id=576 segfault.. Why?? ! libxc id=576 segfault.. Libxc5.1.5 bug (same name of id(575))
IF ( dft_init=='all_libxc' .AND. id==576 ) THEN IF ( dft_init=='all_libxc' .AND. id==576 ) THEN
CALL print_test_status( skipped ) CALL print_test_status( skipped )
CYCLE CYCLE
@ -474,17 +477,16 @@ PROGRAM xclib_test
id_vec(5) = imeta1 ; id_vec(6) = imetac1 id_vec(5) = imeta1 ; id_vec(6) = imetac1
! !
#if defined(__LIBXC) #if defined(__LIBXC)
IF (xclib_dft_is_libxc( 'ANY' )) THEN IF (xclib_dft_is_libxc( 'ANY' )) CALL xclib_init_libxc( ns, .FALSE. )
CALL xclib_init_libxc( ns, .FALSE. )
! !
IF (ANY(libxc_dft_not_usable(:))) THEN IF ( xc_kind_error ) THEN
CALL print_test_status( skipped4 ) CALL print_test_status( skipped4 )
CALL xclib_finalize_libxc() CALL xclib_finalize_libxc()
CYCLE CYCLE
ENDIF ENDIF
ENDIF
! !
IF (dft_init=='all_libxc') THEN IF (dft_init=='all_libxc') THEN
fkind=-10
DO l = 1, 6 DO l = 1, 6
IF (id_vec(l)/=0.AND.is_libxc(l)) fkind=xc_f03_func_info_get_kind(xc_info(l)) IF (id_vec(l)/=0.AND.is_libxc(l)) fkind=xc_f03_func_info_get_kind(xc_info(l))
ENDDO ENDDO
@ -575,6 +577,14 @@ PROGRAM xclib_test
np = 1 np = 1
IF (ns==2) np = 3 IF (ns==2) np = 3
! !
IF (.NOT.xc_derivative) THEN
IF (LDA ) naver = 2
IF (GGA ) naver = 3
IF (MGGA) naver = 4
ELSE
IF (LDA ) naver = 1
IF (GGA ) naver = 3
ENDIF
! !
!========================================================================== !==========================================================================
! ALLOCATIONS OF XC I/O ARRAYS ! ALLOCATIONS OF XC I/O ARRAYS
@ -914,6 +924,7 @@ PROGRAM xclib_test
!========================================================================== !==========================================================================
! !
iaverout = 0 iaverout = 0
iavernull = 0
! !
IF ( .NOT. xc_derivative ) THEN IF ( .NOT. xc_derivative ) THEN
IF (exc_term) CALL evxc_stats( 'Ex', ex1, ex_aver ) IF (exc_term) CALL evxc_stats( 'Ex', ex1, ex_aver )
@ -1198,7 +1209,10 @@ PROGRAM xclib_test
! !
IF ( test(1:4)=='exe-' ) THEN IF ( test(1:4)=='exe-' ) THEN
IF (iout+iaverout/=0) CALL print_test_status( failed ) IF (iout+iaverout/=0) CALL print_test_status( failed )
IF (iout+iaverout==0) CALL print_test_status( passed ) IF (iout+iaverout==0) THEN
IF (iavernull/=naver) CALL print_test_status( passed )
IF (iavernull==naver) CALL print_test_status( passed0 )
ENDIF
ENDIF ENDIF
! !
ENDIF ENDIF
@ -1309,7 +1323,7 @@ PROGRAM xclib_test
! !
! !
!-------------------------------------------------------------------- !--------------------------------------------------------------------
SUBROUTINE print_stat( what, vaver, averref ) SUBROUTINE print_aver( what, vaver, averref )
!------------------------------------------------------------------ !------------------------------------------------------------------
!! Prints average, max and min differences between XC arrays !! Prints average, max and min differences between XC arrays
! !
@ -1328,7 +1342,9 @@ PROGRAM xclib_test
iaverout=iaverout+1 iaverout=iaverout+1
ENDIF ENDIF
! !
END SUBROUTINE print_stat IF (vaver(1)==0.d0 .AND. averref==0.d0) iavernull=iavernull+1
!
END SUBROUTINE print_aver
! !
!------------------------------------------------------------------ !------------------------------------------------------------------
SUBROUTINE print_diff( what, x_dft1, x_dft2, x_ud1, x_ud2 ) SUBROUTINE print_diff( what, x_dft1, x_dft2, x_ud1, x_ud2 )
@ -1459,7 +1475,7 @@ PROGRAM xclib_test
#endif #endif
! !
IF ( .NOT. POLARIZED .OR. what(1:1)=='E' ) THEN IF ( .NOT. POLARIZED .OR. what(1:1)=='E' ) THEN
IF (mype==root .AND. test(1:4)=='exe-') CALL print_stat( what, xc_aver(:,1), aver(1) ) IF (mype==root .AND. test(1:4)=='exe-') CALL print_aver( what, xc_aver(:,1), aver(1) )
ELSE ELSE
xc_aver(1,2) = SUM(xc_1(1:nnr,2))/npoints xc_aver(1,2) = SUM(xc_1(1:nnr,2))/npoints
! !
@ -1480,12 +1496,12 @@ PROGRAM xclib_test
v2c_ud1_aver(1) = aver_recu v2c_ud1_aver(1) = aver_recu
#endif #endif
! !
IF (mype==root .AND. test(1:4)=='exe-') CALL print_stat( 'cross', v2c_ud1_aver, v2c_aver(1,3) ) IF (mype==root .AND. test(1:4)=='exe-') CALL print_aver( 'cross', v2c_ud1_aver, v2c_aver(1,3) )
ENDIF ENDIF
! !
IF (mype==root .AND. test(1:4)=='exe-') THEN IF (mype==root .AND. test(1:4)=='exe-') THEN
CALL print_stat( 'up', xc_aver(:,1), aver(1) ) CALL print_aver( 'up', xc_aver(:,1), aver(1) )
CALL print_stat( 'down',xc_aver(:,2), aver(2) ) CALL print_aver( 'down',xc_aver(:,2), aver(2) )
ENDIF ENDIF
! !
ENDIF ENDIF
@ -1535,7 +1551,7 @@ PROGRAM xclib_test
#endif #endif
! !
IF ( .NOT. POLARIZED ) THEN IF ( .NOT. POLARIZED ) THEN
IF (mype==root .AND. test(1:4)=='exe-') CALL print_stat( what, dxc_aver(1:nnr_b,1), aver(1) ) IF (mype==root .AND. test(1:4)=='exe-') CALL print_aver( what, dxc_aver(1:nnr_b,1), aver(1) )
ELSE ELSE
dxc_aver(1,2) = SUM(dxc_qe(1:nnr,1,2))/DBLE(npoints) dxc_aver(1,2) = SUM(dxc_qe(1:nnr,1,2))/DBLE(npoints)
! !
@ -1555,9 +1571,9 @@ PROGRAM xclib_test
#endif #endif
! !
IF (mype==root .AND. test(1:4)=='exe-') THEN IF (mype==root .AND. test(1:4)=='exe-') THEN
CALL print_stat( 'up-up', dxc_aver(:,1), aver(1) ) CALL print_aver( 'up-up', dxc_aver(:,1), aver(1) )
CALL print_stat( 'up-down', dxc_aver(:,2), aver(2) ) CALL print_aver( 'up-down', dxc_aver(:,2), aver(2) )
CALL print_stat( 'down-down',dxc_aver(:,3), aver(3) ) CALL print_aver( 'down-down',dxc_aver(:,3), aver(3) )
ENDIF ENDIF
! !
ENDIF ENDIF

3
XClib/xclib_utils_and_para.f90
View File

@ -29,4 +29,7 @@ MODULE xclib_utils_and_para
! standard output unit ! standard output unit
INTEGER, PARAMETER :: stdout = 6 INTEGER, PARAMETER :: stdout = 6
! !
! switch for warning messages
LOGICAL :: nowarning = .FALSE.
!
END MODULE xclib_utils_and_para END MODULE xclib_utils_and_para