Search found 165 matches

by Vladimir_Konjkov
Thu Jul 13, 2017 8:33 am
Forum: The CASINO program
Topic: request for additional rule in CASL JASTROW
Replies: 1
Views: 24301

Re: request for additional rule in CASL JASTROW

Hello, Pablo.

if I set rules [1-1=2-2, Z] for [2,1] term why does this lead to 1-1-n1, 1-1-n2, 1-2-n1, 1-2-n2, 2-2-n1, 2-2-n2 combinations if 1-1-n1 and 2-2-n1 combinations should be the same.

n1 and n2 are atoms with different Z.
by Vladimir_Konjkov
Mon Jul 10, 2017 4:43 pm
Forum: The CASINO program
Topic: Automation of DFT and QMC
Replies: 8
Views: 47763

Re: Automation of DFT and QMC

Hello Mike.

I believe that DMC strerr is not so difficult to predict and thus to estimate number of statistic accumulation steps required.

roughly stderr^2 = C * (HF energy - VMC energy) / (configurations * statistic accumulation time); where C ~ 1/4 for commonly used JASTROW.

Best, Vladimir.
by Vladimir_Konjkov
Sun Jul 09, 2017 5:22 am
Forum: The CASINO program
Topic: Automation of DFT and QMC
Replies: 8
Views: 47763

Re: Automation of DFT and QMC

Hello, Mike. I have found that CASINOHELP utility now knows about stop_method and target_error . But when I set stop_method to target_error and target_error to sufficiently large value for the statistics accumulation to take a small number of steps. I've got disappointment and statistics accumulatio...
by Vladimir_Konjkov
Thu Jul 06, 2017 1:14 pm
Forum: The CASINO program
Topic: runtime error for 12 determinants wfn
Replies: 5
Views: 32984

Re: runtime error for 12 determinants wfn

Pablo_Lopez_Rios wrote:Hi Vladimir,

The fix is now in the distribution - let me know if things work sensibly now.

Pablo
Hello Pablo. In version CASINO v2.13.619 (5 July 2017) this issue is no longer present.

Best, Vladimir.
by Vladimir_Konjkov
Sun Jul 02, 2017 11:37 am
Forum: The CASINO program
Topic: runtime error for 12 determinants wfn
Replies: 5
Views: 32984

Re: runtime error for 12 determinants wfn

Pablo_Lopez_Rios wrote:Hi Vladimir,

I have located the allocation problem and will submit a fix soon to the main repository.

Thanks,
Pablo
I am glad that I am participating in the improvement of the CASINO program.
Have a great weekend.

Vladimir.
by Vladimir_Konjkov
Sun Jul 02, 2017 7:06 am
Forum: The CASINO program
Topic: runtime error for 12 determinants wfn
Replies: 5
Views: 32984

Re: runtime error for 12 determinants wfn

similar issue happens when multireference wfn defines in correlation.data in MDET section. if Number of Gaussian primitives per primitive cell defined in gwfn.data (10 in my case) less than number of determinants (12 in my case) segmentation fault occurs in some threads of CASINO code (in 4 threads ...
by Vladimir_Konjkov
Fri Jun 30, 2017 1:18 pm
Forum: The CASINO program
Topic: runtime error for 12 determinants wfn
Replies: 5
Views: 32984

runtime error for 12 determinants wfn

Hello CASINO developers. When I run dmc with 12 determinants I've got an issue with following message: *** Error in `/home/vladimir/bin/CASINO/bin_qmc/linuxpc-gnu-parallel.konkov-work/opt/casino': corrupted size vs. prev_size: 0x000000000205c7e0 *** ======= Backtrace: ========= /lib/x86_64-linux-gnu...
by Vladimir_Konjkov
Sat Jun 24, 2017 5:48 am
Forum: The CASINO program
Topic: molden2qmc
Replies: 45
Views: 343951

Re: molden2qmc

In 3.0.1 version of molden2qmc QChem is supported. For QChem only spherical-harmonic angular functions are supported. You should checkout PURECART variable which handle the angular form of the basis functions, default value is applicable. To get molden output in QChem run it with the following param...
by Vladimir_Konjkov
Fri Jun 23, 2017 2:15 pm
Forum: The CASINO program
Topic: request for additional rule in CASL JASTROW
Replies: 1
Views: 24301

request for additional rule in CASL JASTROW

Hello, Pablo. I found that rule that make nuclei with the same atomic number equivalent is very useful for me (described in 7.8.1 Generic Jastrow construction framework), but for term with rank [2,1] I want to set nuclei with the same atomic number equivalent and 1-Z1=2-Z1, 1-Z2=2-Z2 for all availab...
by Vladimir_Konjkov
Thu Jun 15, 2017 3:31 pm
Forum: Quantum Monte Carlo
Topic: DMC energy
Replies: 21
Views: 83207

Re: DMC energy

Dear Vladimir, The optimised VMC time step is generally determined by the most important length scale, not necessarily the longest length scale in the system being studied. Fitting a sum of exponential decays to the DMC energy could in principle tell you about excited-state energies. However, these...