mirror of https://gitlab.com/QEF/q-e.git
XClib - some nonscf fixes
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@ -41,7 +41,7 @@ MODULE funct
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! XC non local index
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PRIVATE :: inlc
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!
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CHARACTER(LEN=25) :: dft = 'not set'
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CHARACTER(LEN=32) :: dft = 'not set'
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!
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! ------------------------------------------------------------------------
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! "dft" is the exchange-correlation functional label, as set by the user,
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@ -632,7 +632,7 @@ CONTAINS
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!-----------------------------------------------------------------------
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FUNCTION get_dft_name()
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!! Get the string with the full dft name.
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CHARACTER(LEN=25) :: get_dft_name
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CHARACTER(LEN=32) :: get_dft_name
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get_dft_name = dft
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RETURN
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END FUNCTION get_dft_name
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@ -715,8 +715,8 @@ CONTAINS
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=26) :: get_dft_short
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CHARACTER(LEN=26) :: shortname
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CHARACTER(LEN=32) :: get_dft_short
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CHARACTER(LEN=32) :: shortname
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INTEGER :: iexch, icorr, igcx, igcc, imeta, imetac
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!
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shortname = 'no shortname'
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@ -798,8 +798,8 @@ CONTAINS
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=25) :: get_dft_long
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CHARACTER(LEN=25) :: longname
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CHARACTER(LEN=32) :: get_dft_long
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CHARACTER(LEN=32) :: longname
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!
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!WRITE(longname,'(4a5)') exc(iexch), corr(icorr), gradx(igcx), gradc(igcc)
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!
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@ -147,7 +147,7 @@ MODULE pw_restart_new
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!
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LOGICAL, INTENT(IN) :: only_init, wf_collect
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!
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CHARACTER(LEN=26) :: dft_name
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CHARACTER(LEN=32) :: dft_name
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CHARACTER(LEN=8) :: smearing_loc
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CHARACTER(LEN=8), EXTERNAL :: schema_smearing
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CHARACTER(LEN=20) :: occupations
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@ -1020,7 +1020,7 @@ MODULE pw_restart_new
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!
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INTEGER :: i, is, ik, ierr, dum1,dum2,dum3
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LOGICAL :: magnetic_sym, lvalid_input, lfixed
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CHARACTER(LEN=26) :: dft_name
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CHARACTER(LEN=32) :: dft_name
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CHARACTER(LEN=20) :: vdw_corr, occupations
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CHARACTER(LEN=320):: filename
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REAL(dp) :: exx_fraction, screening_parameter
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@ -164,7 +164,7 @@ SUBROUTINE post_xml_init ( )
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IMPLICIT NONE
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!
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REAL(DP) :: ehart, etxc, vtxc, etotefield, charge
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CHARACTER(LEN=20) :: dft_name
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CHARACTER(LEN=32) :: dft_name
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!
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! ... set G cutoffs and cell factor (FIXME: from setup.f90?)
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!
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@ -224,22 +224,22 @@ CONTAINS
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!shortname = 'XC-000i-000i-000i-000i-000i-000i'
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READ( dftout(4:6), * ) iexch
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READ( dftout(7:7), '(a)' ) lxc
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IF (lxc == 'l') is_libxc(1) = .TRUE.
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IF (lxc == 'L') is_libxc(1) = .TRUE.
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READ( dftout(9:11), * ) icorr
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READ( dftout(12:12), '(a)' ) lxc
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IF (lxc == 'l') is_libxc(2) = .TRUE.
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IF (lxc == 'L') is_libxc(2) = .TRUE.
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READ( dftout(14:16), * ) igcx
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READ( dftout(17:17), '(a)' ) lxc
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IF (lxc == 'l') is_libxc(3) = .TRUE.
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IF (lxc == 'L') is_libxc(3) = .TRUE.
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READ( dftout(19:21), * ) igcc
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READ( dftout(22:22), '(a)' ) lxc
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IF (lxc == 'l') is_libxc(4) = .TRUE.
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IF (lxc == 'L') is_libxc(4) = .TRUE.
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READ( dftout(24:26), * ) imeta
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READ( dftout(27:27), '(a)' ) lxc
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IF (lxc == 'l') is_libxc(5) = .TRUE.
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IF (lxc == 'L') is_libxc(5) = .TRUE.
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READ( dftout(29:31), * ) imetac
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READ( dftout(32:32), '(a)' ) lxc
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IF (lxc == 'l') is_libxc(6) = .TRUE.
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IF (lxc == 'L') is_libxc(6) = .TRUE.
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!inlc = 0 !*.....check
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!
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@ -1065,7 +1065,7 @@ CONTAINS
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FUNCTION get_dft_name()
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USE dft_par_mod
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IMPLICIT NONE
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CHARACTER(LEN=25) :: get_dft_name
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CHARACTER(LEN=32) :: get_dft_name
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get_dft_name = dft
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RETURN
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END FUNCTION get_dft_name
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@ -1268,19 +1268,19 @@ CONTAINS
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ELSEIF (imeta == 208 .AND. imetac==231) THEN
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shortname = 'TB09'
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ELSE
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shortname = 'XC-000i-000i-000i-000i-000i-000i'
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shortname = 'XC-000I-000I-000I-000I-000I-000I'
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WRITE( shortname(4:6), '(i3.3)' ) iexch
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IF ( is_libxc(1) ) WRITE( shortname(7:7), '(a)' ) 'l'
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IF ( is_libxc(1) ) WRITE( shortname(7:7), '(a)' ) 'L'
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WRITE( shortname(9:11), '(i3.3)' ) icorr
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IF ( is_libxc(2) ) WRITE( shortname(12:12), '(a)' ) 'l'
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IF ( is_libxc(2) ) WRITE( shortname(12:12), '(a)' ) 'L'
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WRITE( shortname(14:16), '(i3.3)' ) igcx
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IF ( is_libxc(3) ) WRITE( shortname(17:17), '(a)' ) 'l'
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IF ( is_libxc(3) ) WRITE( shortname(17:17), '(a)' ) 'L'
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WRITE( shortname(19:21), '(i3.3)' ) igcc
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IF ( is_libxc(4) ) WRITE( shortname(22:22), '(a)' ) 'l'
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IF ( is_libxc(4) ) WRITE( shortname(22:22), '(a)' ) 'L'
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WRITE( shortname(24:26), '(i3.3)' ) imeta
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IF ( is_libxc(5) ) WRITE( shortname(27:27), '(a)' ) 'l'
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IF ( is_libxc(5) ) WRITE( shortname(27:27), '(a)' ) 'L'
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WRITE( shortname(29:31), '(i3.3)' ) imetac
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IF ( is_libxc(6) ) WRITE( shortname(32:32), '(a)' ) 'l'
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IF ( is_libxc(6) ) WRITE( shortname(32:32), '(a)' ) 'L'
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ENDIF
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ENDIF
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#endif
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1545
XClib/xc_get_dft.f90
1545
XClib/xc_get_dft.f90
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