Lines 363-376
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|
363 |
if (funcs(i)%id == 0) cycle |
363 |
if (funcs(i)%id == 0) cycle |
364 |
|
364 |
|
365 |
!Get the potential (and possibly the energy) |
365 |
!Get the potential (and possibly the energy) |
366 |
if (iand(xc_f90_info_provides(funcs(i)%info), XC_PROVIDES_EXC) .ne. 0) then |
366 |
if (iand(xc_f90_info_flags(funcs(i)%info), XC_FLAGS_HAVE_EXC) .ne. 0) then |
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select case (funcs(i)%family) |
367 |
select case (funcs(i)%family) |
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case (XC_FAMILY_LDA) |
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case (XC_FAMILY_LDA) |
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call xc_f90_lda_exc_vxc(funcs(i)%conf,1,rhotmp(1),exctmp,vxctmp(1)) |
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call xc_f90_lda_exc_vxc(funcs(i)%conf,1,rhotmp(1),exctmp,vxctmp(1)) |
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case (XC_FAMILY_GGA) |
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case (XC_FAMILY_GGA) |
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call xc_f90_gga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),exctmp,vxctmp(1),vsigma(1)) |
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call xc_f90_gga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),exctmp,vxctmp(1),vsigma(1)) |
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case (XC_FAMILY_MGGA) |
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case (XC_FAMILY_MGGA) |
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call xc_f90_mgga_exc_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),& |
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call xc_f90_mgga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),& |
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tautmp(1),exctmp,vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
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tautmp(1),exctmp,vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
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! write(message, '(7a)' )ch10,& |
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! write(message, '(7a)' )ch10,& |
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! & ' libxc_functionals_init : ERROR -',ch10,& |
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! & ' libxc_functionals_init : ERROR -',ch10,& |
Lines 388-394
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|
388 |
case (XC_FAMILY_GGA) |
388 |
case (XC_FAMILY_GGA) |
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call xc_f90_gga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),vxctmp(1),vsigma(1)) |
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call xc_f90_gga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),vxctmp(1),vsigma(1)) |
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case (XC_FAMILY_MGGA) |
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case (XC_FAMILY_MGGA) |
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call xc_f90_mgga_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),& |
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call xc_f90_mgga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),& |
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tautmp(1),vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
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tautmp(1),vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
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end select |
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end select |
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end if |
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end if |