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Merge pull request #721 from edoapra/master

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use dftd3 method to address zero small denominators
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NWChem: Open Source High-Performance Computational Chemistry 2023-01-18 22:32:09 -08:00 • committed by GitHub
commit 0238a8bc6c
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5 changed files with 5182 additions and 2 deletions
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2
QA/doqmtests.mpi
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@ -586,6 +586,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np h2o_ccca o2_ccca
let "myexit+=$?"
./runtests.mpi.unix procs $np dftd3_c6cn
let "myexit+=$?"
fi
#--- if we only want quick tests get out now!
if [[ "$what" == "fast" ]]; then

62
QA/tests/dftd3_c6cn/dftd3_c6cn.nw Normal file
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@ -0,0 +1,62 @@
echo
charge 0
geometry noautoz
O 0.92504 0.99938 2.07185
O 1.68765 1.57908 -0.29568
H 3.55204 2.68516 0.28628
C 0.29661 0.89268 3.31517
C 2.11209 1.80315 2.02170
C 2.43675 2.01653 0.57987
H 0.67784 1.56486 4.44460
O -1.08891 -0.62239 2.15648
O -1.72707 -1.54708 -0.16299
H -3.68169 -2.46110 0.48375
C -0.80690 0.02845 3.35278
C -2.33997 -1.33013 2.13140
C -2.56045 -1.79603 0.72196
H -1.50976 -0.14582 4.51669
Ca 0.00000 0.00000 0.00000
O -0.92505 0.99938 -2.07185
O -1.68765 1.57908 0.29568
H -3.55205 2.68516 -0.28628
C -0.29662 0.89268 -3.31516
C -2.11210 1.80315 -2.02170
C -2.43676 2.01653 -0.57987
H -0.67784 1.56486 -4.44460
O 1.08890 -0.62239 -2.15647
O 1.72706 -1.54708 0.16299
H 3.68169 -2.46110 -0.48374
C 0.80690 0.02845 -3.35278
C 2.33996 -1.33013 -2.13140
C 2.56044 -1.79603 -0.72196
H 1.50975 -0.14582 -4.51669
H 2.97119 1.25775 2.53560
H 1.91900 2.79894 2.54200
H 1.85225 2.99521 0.59220
H -3.18534 -0.63249 2.44484
H -2.28804 -2.21902 2.84328
H -2.02490 -2.77456 0.95706
H -2.97119 1.25775 -2.53560
H -1.91901 2.79894 -2.54200
H -1.85225 2.99521 -0.59220
H 3.18533 -0.63249 -2.44484
H 2.28803 -2.21902 -2.84328
H 2.02489 -2.77456 -0.95706
end
basis "ao basis" spherical
* library def2-svp
end
dft
direct
xc cpbe96 xpbe96
adft
disp vdw 4
convergence fast
end
task dft

5109
QA/tests/dftd3_c6cn/dftd3_c6cn.out Normal file
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10
src/nwdft/xc/xc_vdw_util.F
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@ -42,6 +42,7 @@ C>
double precision cnj !< [Input] \f$\mathrm{CN}^B(R)\f$
double precision top,bottom,dist,c6_ref
double precision cna,cnb
double precision c6_mem,dist_save
integer i,j
double precision eps
parameter (eps=1d-90)
@ -49,6 +50,8 @@ c
c6cn=0.0d0
top=0.0d0
bottom=0.0d0
c6_mem=-1.d+99
dist_save=1.0d99
do i=1,maxcn(iat)
do j=1,maxcn(jat)
c6_ref=c6ab(iat,jat,i,j,1)
@ -56,6 +59,10 @@ c
cna=c6ab(iat,jat,i,j,2)
cnb=c6ab(iat,jat,i,j,3)
dist=(cna-cni)**2+(cnb-cnj)**2
if (dist.lt.dist_save) then
dist_save=dist
c6_mem=c6_ref
endif
top=top+dexp(k3*dist)*c6_ref
bottom=bottom+dexp(k3*dist)
endif
@ -65,8 +72,7 @@ c
if (bottom.gt.eps) then
c6cn=top/bottom
else
c6cn=0.0d0
call errquit(' c6cn returning zero ',0,0)
c6cn=c6_mem
endif
return
end

1
travis/run_qas.sh
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@ -162,6 +162,7 @@ fi
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftgrad_h2o_cis_lda
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs x2c-h2se
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dftd3_c6cn
if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_scanl