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Fixes for Libxc >= 7 and deorb. funcs

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This commit is contained in:
Daniel Mejia-Rodriguez 2025-01-22 21:54:19 +00:00
parent f077a5126c
commit 6d823f0af8
1 changed files with 12 additions and 4 deletions
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16
src/nwdft/libxc/nwchem_libxc_compute.F
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@ -61,7 +61,7 @@
double precision :: fac
double precision, external :: ddot
logical gga,mgga,dolap
logical gga,mgga,dolap,dotau
logical,external :: nwchem_libxc_family
#if LIBXC_NP_SIZE == 4
@ -76,6 +76,7 @@
gga = .false.
mgga = .false.
dolap = .false.
dotau = .false.
nqs = nq
size1 = nq*ipol
@ -297,6 +298,12 @@
mgga = .true.
dolap = iand(libxc_flags(ifunc),xc_flags_needs_laplacian).eq.
$ xc_flags_needs_laplacian
#if XC_MAJOR_VERSION > 6
dotau = iand(libxc_flags(ifunc),xc_flags_needs_tau).eq.
$ xc_flags_needs_tau
#else
dotau = .true.
#endif
if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq.
$ xc_flags_have_exc) then
@ -326,7 +333,8 @@
endif
call daxpy(nq,fac,dbl_mb(kvrho),ipol,Amat,1)
if (mgga) call daxpy(nq,0.5d0*fac,dbl_mb(kvtau),ipol,Mmat,1)
if (mgga.and.dotau)
$ call daxpy(nq,0.5d0*fac,dbl_mb(kvtau),ipol,Mmat,1)
if (dolap) call daxpy(nq,fac,dbl_mb(kvlapl),ipol,Lmat,1)
if ((polarized.eq.xc_unpolarized) .and. (gga)) then
@ -334,8 +342,8 @@
call daxpy(nq,2d0*fac,dbl_mb(kvsigma),1,Cmat(1,D1_GAB),1)
elseif (polarized.eq.xc_polarized) then
call daxpy(nq,fac,dbl_mb(kvrho+1),2,Amat(1,2),1)
if (mgga) call daxpy(nq,0.5d0*fac,dbl_mb(kvtau+1),2,
$ Mmat(1,2),1)
if (mgga.and.dotau)
$ call daxpy(nq,0.5d0*fac,dbl_mb(kvtau+1),2,Mmat(1,2),1)
if (dolap) call daxpy(nq,fac,dbl_mb(kvlapl+1),2,Lmat(1,2),1)
if (gga) then
call daxpy(nq,fac,dbl_mb(kvsigma),3,Cmat(1,D1_GAA),1)