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set dolap=t only when XC_FLAGS_NEEDS_LAPLACIAN is set

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edoapra 2022-11-09 16:21:56 -08:00
parent 3f10db4e42
commit 0685b53433
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1 changed files with 4 additions and 1 deletions
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5
src/nwdft/libxc/nwchem_libxc_compute.F
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@ -219,10 +219,13 @@
call dfill(nq,0d0,dbl_mb(kexc),1)
endif
case (XC_FLAGS_NEEDS_LAPLACIAN)
dolap = .true.
if(dolap.and.(.not.kslap)) call
E errquit(' dolap=t & kslap=f',0,0)
case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
gga = .true.
mgga = .true.
dolap = .true.
if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq.