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Lines 363-376
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| 363 |
if (funcs(i)%id == 0) cycle |
363 |
if (funcs(i)%id == 0) cycle |
| 364 |
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364 |
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| 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 |
| 367 |
select case (funcs(i)%family) |
367 |
select case (funcs(i)%family) |
| 368 |
case (XC_FAMILY_LDA) |
368 |
case (XC_FAMILY_LDA) |
| 369 |
call xc_f90_lda_exc_vxc(funcs(i)%conf,1,rhotmp(1),exctmp,vxctmp(1)) |
369 |
call xc_f90_lda_exc_vxc(funcs(i)%conf,1,rhotmp(1),exctmp,vxctmp(1)) |
| 370 |
case (XC_FAMILY_GGA) |
370 |
case (XC_FAMILY_GGA) |
| 371 |
call xc_f90_gga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),exctmp,vxctmp(1),vsigma(1)) |
371 |
call xc_f90_gga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),exctmp,vxctmp(1),vsigma(1)) |
| 372 |
case (XC_FAMILY_MGGA) |
372 |
case (XC_FAMILY_MGGA) |
| 373 |
call xc_f90_mgga_exc_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),& |
373 |
call xc_f90_mgga_exc_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),& |
| 374 |
tautmp(1),exctmp,vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
374 |
tautmp(1),exctmp,vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
| 375 |
! write(message, '(7a)' )ch10,& |
375 |
! write(message, '(7a)' )ch10,& |
| 376 |
! & ' libxc_functionals_init : ERROR -',ch10,& |
376 |
! & ' libxc_functionals_init : ERROR -',ch10,& |
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Lines 388-394
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| 388 |
case (XC_FAMILY_GGA) |
388 |
case (XC_FAMILY_GGA) |
| 389 |
call xc_f90_gga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),vxctmp(1),vsigma(1)) |
389 |
call xc_f90_gga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),vxctmp(1),vsigma(1)) |
| 390 |
case (XC_FAMILY_MGGA) |
390 |
case (XC_FAMILY_MGGA) |
| 391 |
call xc_f90_mgga_vxc(funcs(i)%conf,rhotmp(1),sigma(1),lrhotmp(1),& |
391 |
call xc_f90_mgga_vxc(funcs(i)%conf,1,rhotmp(1),sigma(1),lrhotmp(1),& |
| 392 |
tautmp(1),vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
392 |
tautmp(1),vxctmp(1),vsigma(1),vxclrhotmp(1),vxctautmp(1)) |
| 393 |
end select |
393 |
end select |
| 394 |
end if |
394 |
end if |
