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Merge pull request #1141 from edoapra/hotfix/release-7-2-0

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updates from master
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NWChem: Open Source High-Performance Computational Chemistry 2025-07-17 08:53:12 -07:00 • committed by GitHub
commit 39ce3184b2
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4 changed files with 31 additions and 18 deletions
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9
src/nwdft/coulomb/dft_fitvc.F
View file

@ -61,6 +61,7 @@ c
integer k_at,l_at,atom_c_in,atom_d_in
integer nbffac
logical v_nonzero
integer nctr_used
external nxtask
double precision ddot
external ddot
@ -151,9 +152,11 @@ c
call ga_zero(g_vc(imat))
enddo
if(.not.MA_Push_Get(MT_int,ncenters,'at list',l_at,k_at))
& call errquit('dft_fitvc: cannot allocate at list',0, MA_ERR)
& call errquit('dft_fitvc: cannot allocate at list for nat=',
N ncenters, MA_ERR)
c sort atoms list based on decreasing atomic weight
call dft_sortatbyz(geom,ncenters,int_mb(k_at))
nctr_used=ncenters
call dft_sortatbyz_screen(ao_bas_han,geom,nctr_used,int_mb(k_at))
c
n1=0
use_nxtask=.not.incore
@ -162,7 +165,7 @@ c
ipoint=1
c
n_batch_done = 1
do atom_c_in = 1,ncenters
do atom_c_in = 1,nctr_used
atom_c=int_mb(k_at+atom_c_in-1)
if (.not. bas_ce2cnr( AO_bas_han, atom_c, sh_lo_c, sh_hi_c))
& call errquit('Exiting in dft_fitcd',110, BASIS_ERR)

26
src/nwdft/libxc/nwchem_libxc_compute.F
View file

@ -83,28 +83,28 @@
size2 = nq*(ipol*(ipol+1))/2
if (.not.(ma_push_get(mt_dbl,size1,'rhoval',lrho,krho)))
$ call errquit(" could not allocate",0,ma_err)
$ call errquit(" could not allocate rhoval",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size1,'vrho',lvrho,kvrho)))
$ call errquit(" could not allocate",0,ma_err)
$ call errquit(" could not allocate vrho",0,ma_err)
if (.not.(ma_push_get(mt_dbl,nq,'exc',lexc,kexc)))
$ call errquit(" could not allocate",0,ma_err)
$ call errquit(" could not allocate exc",0,ma_err)
if (ksgrad) then
if (.not.(ma_push_get(mt_dbl,size2,'sigma',lsigma,ksigma)))
$ call errquit(" could not allocate",0,ma_err)
$ call errquit(" could not allocate sigma",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size2,'vsigma',lvsigma,kvsigma)))
$ call errquit(" could not allocate",0,ma_err)
$ call errquit(" could not allocate vsigma",0,ma_err)
endif
if (kske.or.kslap) then
if (.not.(ma_push_get(mt_dbl,size2,'tau',ltau,ktau)))
$ call errquit(" could not allocate",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size2,'vtau',lvtau,kvtau)))
$ call errquit(" could not allocate",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size2,'lapl',llapl,klapl)))
$ call errquit(" could not allocate",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size2,'vlapl',lvlapl,kvlapl)))
$ call errquit(" could not allocate",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size1,'tau',ltau,ktau)))
$ call errquit(" could not allocate tau",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size1,'vtau',lvtau,kvtau)))
$ call errquit(" could not allocate vtau",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size1,'lapl',llapl,klapl)))
$ call errquit(" could not allocate lapl",0,ma_err)
if (.not.(ma_push_get(mt_dbl,size1,'vlapl',lvlapl,kvlapl)))
$ call errquit(" could not allocate vlapl",0,ma_err)
endif
if (do_2nd .or. do_3rd) then

8
src/nwdft/libxc/nwchem_libxc_util.F
View file

@ -59,11 +59,19 @@
nwchem_libxc_family = iand(libxc_flags(ifunc),
$ xc_flags_have_fxc).eq.
$ xc_flags_have_fxc
C MGGAs are not ready for 2nd derivatives
if((libxc_family(ifunc).eq.xc_family_mgga).or.
$ (libxc_family(ifunc).eq.xc_family_hyb_mgga))
$ nwchem_libxc_family = .false.
if (.not.nwchem_libxc_family) return
elseif (family.eq."kxc") then
nwchem_libxc_family = iand(libxc_flags(ifunc),
$ xc_flags_have_kxc).eq.
$ xc_flags_have_kxc
C MGGAs are not ready for 3rd derivatives
if((libxc_family(ifunc).eq.xc_family_mgga).or.
$ (libxc_family(ifunc).eq.xc_family_hyb_mgga))
$ nwchem_libxc_family = .false.
if (.not.nwchem_libxc_family) return
endif
enddo

6
src/nwdft/rt_tddft/input/rt_tddft_input_field.F
View file

@ -655,12 +655,14 @@ C == Variables ==
entry_name = trim(basename) // "name"
if (.not.rtdb_cget(rtdb,entry_name,1,field%name))
$ call errquit(pname//'Read failed for name rtdb',
$ call errquit(pname//'Read failed for name rtdb ='
$ //entry_name,
$ 0,RTDB_ERR)
entry_name = trim(basename) // "filename"
if (.not.rtdb_cget(rtdb,entry_name,1,field%filename))
$ call errquit(pname//'Read failed for name rtdb',
$ call errquit(pname//'Read failed for filename rtdb ='
$ //entry_name,
$ 0,RTDB_ERR)
entry_name = trim(basename) // "type"