Dear Lyudmila and all other lawdm users,
I'll look at the problem over the weekend. After the last modification I
did not do much testing.
Regards Pavel
On Fri, 8 Jun 2012, Lyudmila Dobysheva wrote:
I see in radint.f
if(krad.le.1)then
A11(i)=rf1(i,l,is1,if1)
You have to check directly in the code. Without looking in the code I do
not know what r-index = 11 should do ? I guess this is not a documented
option, but Pavel Novak migth have put in something
Am 06.06.2012 14:11, schrieb David Tompsett:
Dear All,
I have been attempting to use
Hi Peter,
Thanks for the response. The option r-index = 11 is not in the UG, but is
documented in Pavel Novak's technical report on the Hyperfine Field
calculation so other users may strike it in future.
Hopefully he will have some input.
Thanks,
David.
On Thu, Jun 7, 2012 at 7:47 AM, Peter
May or may not help:
RINDEX = 11 = r**krad for krad 10 = :XOP 104670.12 (large number)
Adding a negative sign will change the calculation:
RINDEX = -11 = 1/r**krad for krad 10 = :XOP ? (small number)
File of reference: $WIENROOT/SRC_lapwdm/radint.f
On 6/7/2012 7:08 AM, David Tompsett wrote:
Hi Gavin,
That is a good idea, with RINDEX= -11 we obtain:
WEIGHTS READ
Calculation of X, X=1/r**1
atom Lup dn total
product Usym*Coupl after densmat
0.98974
Density matrix, imag part
0.0
:XOP 1 0 0.98974 0.0 0.98974
This
Dear All,
I have been attempting to use lapwdm to obtain the expectation value of the
radial distribution of orbitals i.e. r.
I have attempted the simplest case that I could think of, the hydrogen atom
in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the
charge lies inside the
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