/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/ |
H A D | xcmod.f90 | 96 character(len=20), save :: XCauth(MaxFunc), XCfunc(MaxFunc) variable 111 XCfunc(1:n) = func(1:n) 116 if (XCfunc(i)=='VDW' .or. XCfunc(i)=='vdw' .or. XCfunc(i)=='vdW') then 117 XCfunc(i) = 'VDW' 119 if (XCfunc(j)=='VDW' .and. XCauth(j)/=XCauth(i)) & 138 if (size(func)>=nf) func(1:nf) = XCfunc(1:nf)
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H A D | atomxc.F90 | 247 XCauth(maxFunc), XCfunc(maxFunc) local 278 call getXC( nXCfunc, XCfunc, XCauth, XCweightX, XCweightC ) 284 if ( XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 287 else if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then 289 else if ( XCfunc(nf).ne.'LDA' .and. XCfunc(nf).ne.'lda' .and. & 290 XCfunc(nf).ne.'LSD' .and. XCfunc(nf).ne.'lsd' ) then 291 call die(errHead//'Unknown functional '//XCfunc(nf)) 522 if (XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 525 else if (XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then
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H A D | cellxc.F90 | 403 XCauth(maxFunc), XCfunc(maxFunc) local 433 call getXC( nXCfunc, XCfunc, XCauth, XCweightX, XCweightC ) 453 if ( XCfunc(nf).eq.'LDA' .or. XCfunc(nf).eq.'lda' .or. & 454 XCfunc(nf).eq.'LSD' .or. XCfunc(nf).eq.'lsd' ) then 456 else if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then 458 else if ( XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 463 write(errMsg,*) errHead//'Unknown functional ', XCfunc(nf) 995 if (XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 998 else if (XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | read_xc_info.F | 26 character(len=20) :: XCfunc(MaxFunc) 61 XCfunc(n) = fdf_bnames(pline,1) 63 XCfunc(n) = 'LDA' 84 XCfunc(1) = fdf_string('xc.functional','LDA') 100 . n,XCfunc(n),XCauth(n),XCweightX(n),XCweightC(n) 107 call setXC (n=nXCfunc, func=XCfunc, auth=XCauth,
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H A D | bsc_cellxc.F | 200 character(len=20) :: XCauth(10), XCfunc(10) 214 call getXC( nXCfunc, XCfunc, XCauth, XCweightX, XCweightC) 218 if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga' ) then 221 if ( XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 608 if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then
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H A D | atom.F | 2032 call getXC( nXCfunc, XCfunc, XCauth ) 2040 . ((XCfunc(nf).eq.'LDA').or.(XCfunc(nf).eq.'LSD'))) then 2049 . ((XCfunc(nf).eq.'LDA').or.(XCfunc(nf).eq.'LSD'))) then 2067 . (XCfunc(nf).eq.'GGA')) then 2122 . (XCfunc(nf).eq.'GGA')) then 2132 . (XCfunc(nf).eq.'GGA')) then 2142 . (XCfunc(nf).eq.'GGA')) then 2152 . (XCfunc(nf).eq.'GGA')) then 2172 . (XCfunc(nf).eq.'VDW')) then 2182 . (XCfunc(nf).eq.'VDW')) then [all …]
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H A D | dhscf.F | 1974 character(len=20):: XCauth(10), XCfunc(10) local 1978 call getXC( nXCfunc, XCfunc, XCauth ) 1980 if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then 1983 if ( XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/ |
H A D | xcmod.F90 | 36 character(len=50), save :: XCauth(MaxFunc), XCfunc(MaxFunc) 70 XCfunc(1:n) = func(1:n) 75 if (XCfunc(i)=='VDW' .or. XCfunc(i)=='vdw' .or. XCfunc(i)=='vdW') then 76 XCfunc(i) = 'VDW' 78 if (XCfunc(j)=='VDW' .and. XCauth(j)/=XCauth(i)) & 85 call process_libxc_spec(XCfunc(i),XCauth(i)) 197 if (size(func)>=nf) func(1:nf) = XCfunc(1:nf)
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H A D | atomxc.F90 | 151 XCauth(maxFunc), XCfunc(maxFunc) local 187 call getXC( nXCfunc, XCfunc, XCauth, XCweightX, XCweightC ) 193 if ( XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 196 else if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then 198 else if ( XCfunc(nf).ne.'LDA' .and. XCfunc(nf).ne.'lda' .and. & 199 XCfunc(nf).ne.'LSD' .and. XCfunc(nf).ne.'lsd' ) then 200 call die(errHead//'Unknown functional '//XCfunc(nf)) 474 if (XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 477 else if (XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then
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H A D | cellxc.F90 | 290 XCauth(maxFunc), XCfunc(maxFunc) local 323 call getXC( nXCfunc, XCfunc, XCauth, XCweightX, XCweightC ) 344 if ( XCfunc(nf).eq.'LDA' .or. XCfunc(nf).eq.'lda' .or. & 345 XCfunc(nf).eq.'LSD' .or. XCfunc(nf).eq.'lsd' ) then 356 else if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then 358 else if ( XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 363 write(errMsg,*) errHead//'Unknown functional ', XCfunc(nf) 941 if (XCfunc(nf).eq.'VDW' .or. XCfunc(nf).eq.'vdw') then 944 else if (XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then
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/dports/science/siesta/siesta-4.1.5/Docs/branch-changes/ |
H A D | BSC.CHANGES | 1220 Src/SiestaXC/xcmod.f90 ! Increased length for XCfunc and XCauth strings 1222 Src/read_xc_info.F ! Increased length for XCfunc and XCauth strings
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/dports/science/siesta/siesta-4.1.5/Docs/ |
H A D | CHANGES | 5818 The length increase of strings XCfunc and XCauth in trunk-320-JMS-3 had not 5886 Src/SiestaXC/xcmod.f90 ! Increased length for XCfunc and XCauth strings 5888 Src/read_xc_info.F ! Increased length for XCfunc and XCauth strings
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