evaleev
commented
10 years ago @dhollman seems to be related to the use of DF in the SOAD guess when Libint2 is available.
Closed evaleev closed 10 years ago
evaleev
commented
10 years ago @dhollman seems to be related to the use of DF in the SOAD guess when Libint2 is available.
evaleev
commented
10 years ago This seems to be multiple bugs in one. I fixed the Libint2-specific issue ... the different results with multiple MPI ranks and multiple threads appear with IntV3 for me also. Closing #11 , will spin out the remaining problem as a new issue
Example failing input. Doesn't fail every time, but when it does, it fails before it gets to the first iteration. You can comment out the do_threaded on line 221 of cadfclhf.cc and uncomment the for loop to see that it works with this part removed, but still gives different answers depending on the number of MPI tasks.
dfkernel = "coulomb"
bsname = "cc-pVTZ" dfbsname = "cc-pVTZ/JKFIT"
molecule = $:h2o
mpqc:( mole = $:camole checkpoint = no savestate = no )
h2o: (
units = bohr
symmetry = c1
{ atoms geometry } = {
O [ -0.00000000 -0.11130487 -0.00000000 ]
H [ -1.53256789 0.88382491 0.00000000 ]
H [ 1.53256789 0.88382491 0.00000000 ]
}
)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
camole: (
integrals:()
pair_screening_thresh = 1e-89
full_screening_thresh = 1e-69
distance_screening_thresh = 1e-69
full_screening_expon = 1.5
do_linK = yes
linK_use_distance = yes
linK_block_rho = no
print_screening_stats = 2
print_iteration_timings = yes
use_norms_nu = yes
use_norms_sigma = yes
xml_screening_data = yes
use_extents = yes
use_max_extents = no
well_separated_thresh = 1e-2
xml_debug = no
%density_reset_frequency = 3
mdf_basis: (
molecule = $:molecule
name = $:dfbsname
)
df_basis:(
molecule = $..:molecule
basis = $..:mdf_basis
)
% Function value_accuracy = 1e-7 gradient_accuracy = 1e-6
% MolecularEnergy input molecule = $:molecule mbasis: (
molecule = $:molecule
name = $:bsname
)
basis:(
molecule = $..:molecule
basis = $..:mbasis
)
%extrap:(
% n = 10
%)
maxiter = 50
guess_wavefunction:(
molecule = $:molecule
mbasis: (
molecule = $:molecule
name = "STO-3G"
)
basis:(
molecule = $..:molecule
basis = $..:mbasis
)
)
)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%guess: (
% integral_storage=32000000
% integrals:()
% value_accuracy = 1e-8
% molecule = $:molecule
%
% mbasis: (
% molecule = $:molecule
% name = "STO-3G"
% )
% basis:(
% molecule = $..:molecule
% basis = $..:mbasis
% )
%)
% % Local Variables: % mode: keyval % End: