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Searched refs:XCfunc (Results 1 – 12 of 12) sorted by relevance

/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/
H A Dxcmod.f9096 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)
H A Datomxc.F90247 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
H A Dcellxc.F90403 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
/dports/science/siesta/siesta-4.1.5/Src/
H A Dread_xc_info.F26 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,
H A Dbsc_cellxc.F200 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
H A Datom.F2032 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 …]
H A Ddhscf.F1974 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
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/
H A Dxcmod.F9036 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)
H A Datomxc.F90151 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
H A Dcellxc.F90290 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
/dports/science/siesta/siesta-4.1.5/Docs/branch-changes/
H A DBSC.CHANGES1220 Src/SiestaXC/xcmod.f90 ! Increased length for XCfunc and XCauth strings
1222 Src/read_xc_info.F ! Increased length for XCfunc and XCauth strings
/dports/science/siesta/siesta-4.1.5/Docs/
H A DCHANGES5818 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