overlap matrix of atomic orbitals

From NWChem

Viewed 5202 times, With a total of 7 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 12
Posts 18
Hi,
In dft or hf calculation, are there any command which can turn on printing the overlap matrix of the atomic orbitals?
thanks,

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 209
Hi Alexx,

Do the following in your input file

scf
  print "overlap"
end
task scf


For the kinetic integrals, do print "kinetic"

Best,
-Niri

niri.govind@pnl.gov

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 209
This will print the integrals in your output file.

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 209
If you want the ao overlap matrix, then

scf
print "ao overlap"
end
task scf

Clicked A Few Times
Threads 12
Posts 18
Hi, Niri
Thanks for your reply.
I tried both.
For
scf
print "ao overlap"
end
It did print out the ao overlap matrix, but the precision is just 5 decimals. Are there any flag that can be turned on to increase the decimal number to 8.

For
scf
print "overlap"
end
It could print out the overlap integrals line by line, and the precision is good, 8 decimals.
But after perusal, I found it misses some overlap matrix elements, compared to the previous situation.

Can you give me some suggestion about this?






Quote:Niri Jul 10th 6:10 pm
If you want the ao overlap matrix, then

scf
print "ao overlap"
end
task scf

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 1
Posts 185
Hi Alexx,

with

  scf
print "overlap"
end

the code will print only the non-zero overlap integrals. So indeed you are right in that not all integrals are printed. But the ones that are not printed are smaller than 1.0e-8.

Huub

Clicked A Few Times
Threads 12
Posts 18
Hi, Huub
Thanks for your reply.
I code up a small parser to scan the output from "print "overlap"" line by line to store the overlap integrals into a matrix. Then when I printed it out, I found that the diagonal elements are not all one. Some are non-zero and less-than-one values, which means the original atomic orbitals are not normalized. Some are zeros, which means it misses from output.
For those non-zero and less-than-one values, they can be confirmed by the output from "print "ao overlap"". For those zero values, they are actually ones in the output from "print "ao overlap""

Can you offer some hints about this?

 




Quote:Huub Jul 11th 11:03 am
Hi Alexx,

with

  scf
print "overlap"
end

the code will print only the non-zero overlap integrals. So indeed you are right in that not all integrals are printed. But the ones that are not printed are smaller than 1.0e-8.

Huub

Clicked A Few Times
Threads 12
Posts 18
Hi, Huub

It seems that the "print "overlap"" does not work in dft calculation.
Like this:
dft
 print "overlap"
end
This prints out nothing about overlap.

Do you konw are there any ways to turn on the overlap printing line by line in dft calculation?

thanks


Quote:Huub Jul 11th 11:03 am
Hi Alexx,

with

  scf
print "overlap"
end

the code will print only the non-zero overlap integrals. So indeed you are right in that not all integrals are printed. But the ones that are not printed are smaller than 1.0e-8.

Huub


Forum >> NWChem's corner >> NWChem functionality



Who's here now Members 0 Guests 2 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC