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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
REAL(DP) :: par_list(6,50)
!! 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
!! kinetic dfts and others)
!! kinetic dfts). If one of them is detected this variable is
!! set to TRUE.
#endif
!
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
!! 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, &
discard_input_dft, is_libxc, dft, scan_exx, notset
#if defined(__LIBXC)
USE dft_setting_params, ONLY: libxc_dft_not_usable
USE dft_setting_params, ONLY: xc_kind_error
#endif
USE qe_dft_list, ONLY: nxc, ncc, ngcx, ngcc, nmeta, get_IDs_from_shortname, &
dft_LDAx_name, dft_LDAc_name, dft_GGAx_name, &
@ -160,8 +161,8 @@ CONTAINS
ENDIF
!
!
! ... A workaround to keep the q-e input notation for SCAN-functionals
! valid.
! ... A workaround to keep the q-e input notation for SCAN and TB09
! functionals valid.
#if defined(__LIBXC)
IF (imeta==5 .OR. imeta==6) THEN
IF (imeta==6) scan_exx = .TRUE.
@ -225,28 +226,23 @@ CONTAINS
ENDIF
ENDDO
!
IF ( n_ext_params /= 0 ) THEN
! WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," depends",&
! &/5X," on external parameters: check the user_guide of",&
! &/5X," QE if you need to modify them or to check their", &
! &/5x," default values.")' ) id_vec(ii)
ENDIF
IF ( flag_v(1) == 0 ) THEN
libxc_dft_not_usable(ii) = .TRUE.
IF ( is_libxc(ii) .AND. .NOT.nowarning ) THEN
IF ( n_ext_params /= 0 ) &
WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," depends",&
&/5X," on external parameters: check the user_guide of",&
&/5X," QE if you need to modify them or to check their",&
&/5x," default values.")' ) id_vec(ii)
IF ( flag_v(1) == 0 ) &
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)
ENDIF
IF ( flag_v(2) == 0 ) THEN
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 ",&
IF (dftout(1:3) .EQ. 'XC-' .AND. flag_v(3) == 0 ) &
WRITE(stdout,'(/5X,"WARNING: libxc functional with ID ",I4," does not ", &
&/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
CALL xc_f03_func_end( xc_func03 )
ENDIF
@ -280,27 +276,27 @@ CONTAINS
!
IF (save_iexch /= notset .AND. save_iexch /= iexch) THEN
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
IF (save_icorr /= notset .AND. save_icorr /= icorr) THEN
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
IF (save_igcx /= notset .AND. save_igcx /= igcx) THEN
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
IF (save_igcc /= notset .AND. save_igcc /= igcc) THEN
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
IF (save_meta /= notset .AND. save_meta /= imeta) THEN
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
IF (save_metac /= notset .AND. save_metac /= imetac) THEN
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
!
RETURN
@ -390,7 +386,8 @@ CONTAINS
!! It also makes some compatibility checks.
!
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
!
@ -447,6 +444,8 @@ CONTAINS
iexch = 0
is_libxc(1) = .FALSE.
ENDIF
ELSE
xc_kind_error = .TRUE.
ENDIF
fkind_v(1) = fkind
!
@ -459,6 +458,8 @@ CONTAINS
IF ( LEN(TRIM(name)) > prev_len(4) ) igcc = i
is_libxc(4) = .TRUE.
prev_len(4) = LEN(TRIM(name))
ELSE
xc_kind_error = .TRUE.
ENDIF
fkind_v(2) = fkind
!
@ -471,6 +472,8 @@ CONTAINS
IF ( LEN(TRIM(name)) > prev_len(6) ) imetac = i
is_libxc(6) = .TRUE.
prev_len(6) = LEN(TRIM(name))
ELSE
xc_kind_error = .TRUE.
ENDIF
fkind_v(3) = fkind
!
@ -486,6 +489,10 @@ CONTAINS
!
! ... 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:
IF (iexch/=0 .AND. fkind_v(1)==XC_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)
IF (imeta/=0 .AND. (.NOT. is_libxc(5)) .AND. imetac/=0) &
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) &
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, &
is_libxc, libxc_initialized
#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
IMPLICIT NONE
INTEGER :: iid
@ -1175,9 +1182,9 @@ CONTAINS
CALL xc_f03_func_end( xc_func(iid) )
libxc_initialized(iid) = .FALSE.
is_libxc(iid) = .FALSE.
libxc_dft_not_usable(iid) = .FALSE.
ENDIF
ENDDO
xc_kind_error = .FALSE.
#endif
RETURN
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 corr_gga
USE beef_interface, ONLY: beefx, beeflocalcorr
!
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.
!
USE exch_gga
USE beef_interface, ONLY: beefx
!
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
!
USE corr_gga
USE beef_interface, ONLY: beeflocalcorrspin
!
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, &
gau_parameter
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)
#include "xc_version.h"
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
!
IMPLICIT NONE
@ -61,8 +61,14 @@ PROGRAM xc_infos
! PRINT DFT INFOS
!==========================================================================
!
nowarning = .TRUE.
!
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')
is_libxc(1) = xclib_dft_is_libxc('LDA','EXCH')
icorr = xclib_get_ID('LDA','CORR')
@ -199,8 +205,6 @@ PROGRAM xc_infos
!
WRITE(stdout,*) CHAR(10)
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, '(" - Family: ",a)') TRIM(lxc_family)
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.
!
!! See README.TEST file for more details.
!- [dopo merge Vxc_gpu: versione gpu]
!
USE kind_l, ONLY: DP
USE constants_l, ONLY: pi
USE xc_lib, ONLY: xclib_set_dft_from_name, xclib_set_exx_fraction, &
@ -50,7 +47,7 @@ PROGRAM xclib_test
#if defined(__LIBXC)
#include "xc_version.h"
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
USE dft_setting_params, ONLY: is_libxc
!
@ -92,7 +89,7 @@ PROGRAM xclib_test
!
!---------- DFT infos -------------------------
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
!
!-------- Various params -------------------
@ -114,7 +111,7 @@ PROGRAM xclib_test
!
!---------- Indexes ---------------------------
INTEGER :: id, ii, ns, np, ipol, ithr, nthr, iip, iout, &
iaverout, l
iaverout, iavernull, l
!
!---------- XClib input vars ------------------
REAL(DP), ALLOCATABLE :: rho(:,:), rho_tz(:,:)
@ -173,12 +170,13 @@ PROGRAM xclib_test
! ... output
INTEGER :: iunpun, iun, nlen1, nlen2
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**', &
skipped2='**skipped - not found in xml**',&
skipped3='**skipped - needs Libxc**',&
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=5) :: libxc_version='none', libxc_gen_version = ''
!
@ -228,6 +226,8 @@ PROGRAM xclib_test
xc_derivative = .FALSE.
nspin = 1
!
nowarning = .TRUE.
!
!==========================================================================
! GET INPUT FROM FILE
!==========================================================================
@ -390,6 +390,9 @@ PROGRAM xclib_test
!
DO id = 1, n_qe_func
!
if (id==160 .or.id==182) cycle
CALL xclib_reset_dft()
!
IF ( dft_init=='all_terms' ) THEN
@ -427,10 +430,10 @@ PROGRAM xclib_test
!
xc_data="XC_DATA__________"
!
! ... skipped cases (need further checks)
! ... skipped cases (some need further checks)
!
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)=='SCAN0'.OR.TRIM(dft)=='PZ+META'.OR. &
TRIM(dft)=='PBE+META' ) THEN
@ -443,7 +446,7 @@ PROGRAM xclib_test
CYCLE
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
CALL print_test_status( skipped )
CYCLE
@ -474,17 +477,16 @@ PROGRAM xclib_test
id_vec(5) = imeta1 ; id_vec(6) = imetac1
!
#if defined(__LIBXC)
IF (xclib_dft_is_libxc( 'ANY' )) THEN
CALL xclib_init_libxc( ns, .FALSE. )
IF (xclib_dft_is_libxc( 'ANY' )) CALL xclib_init_libxc( ns, .FALSE. )
!
IF (ANY(libxc_dft_not_usable(:))) THEN
IF ( xc_kind_error ) THEN
CALL print_test_status( skipped4 )
CALL xclib_finalize_libxc()
CYCLE
ENDIF
ENDIF
!
IF (dft_init=='all_libxc') THEN
fkind=-10
DO l = 1, 6
IF (id_vec(l)/=0.AND.is_libxc(l)) fkind=xc_f03_func_info_get_kind(xc_info(l))
ENDDO
@ -575,6 +577,14 @@ PROGRAM xclib_test
np = 1
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
@ -914,6 +924,7 @@ PROGRAM xclib_test
!==========================================================================
!
iaverout = 0
iavernull = 0
!
IF ( .NOT. xc_derivative ) THEN
IF (exc_term) CALL evxc_stats( 'Ex', ex1, ex_aver )
@ -1198,7 +1209,10 @@ PROGRAM xclib_test
!
IF ( test(1:4)=='exe-' ) THEN
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
@ -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
!
@ -1328,7 +1342,9 @@ PROGRAM xclib_test
iaverout=iaverout+1
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 )
@ -1459,7 +1475,7 @@ PROGRAM xclib_test
#endif
!
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
xc_aver(1,2) = SUM(xc_1(1:nnr,2))/npoints
!
@ -1480,12 +1496,12 @@ PROGRAM xclib_test
v2c_ud1_aver(1) = aver_recu
#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
!
IF (mype==root .AND. test(1:4)=='exe-') THEN
CALL print_stat( 'up', xc_aver(:,1), aver(1) )
CALL print_stat( 'down',xc_aver(:,2), aver(2) )
CALL print_aver( 'up', xc_aver(:,1), aver(1) )
CALL print_aver( 'down',xc_aver(:,2), aver(2) )
ENDIF
!
ENDIF
@ -1535,7 +1551,7 @@ PROGRAM xclib_test
#endif
!
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
dxc_aver(1,2) = SUM(dxc_qe(1:nnr,1,2))/DBLE(npoints)
!
@ -1555,9 +1571,9 @@ PROGRAM xclib_test
#endif
!
IF (mype==root .AND. test(1:4)=='exe-') THEN
CALL print_stat( 'up-up', dxc_aver(:,1), aver(1) )
CALL print_stat( 'up-down', dxc_aver(:,2), aver(2) )
CALL print_stat( 'down-down',dxc_aver(:,3), aver(3) )
CALL print_aver( 'up-up', dxc_aver(:,1), aver(1) )
CALL print_aver( 'up-down', dxc_aver(:,2), aver(2) )
CALL print_aver( 'down-down',dxc_aver(:,3), aver(3) )
ENDIF
!
ENDIF

3
XClib/xclib_utils_and_para.f90
View File

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