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.
Search found 165 matches
- Thu Jul 13, 2017 8:33 am
- Forum: The CASINO program
- Topic: request for additional rule in CASL JASTROW
- Replies: 1
- Views: 24301
- 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.
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.
- 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...
- 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
Hello Pablo. In version CASINO v2.13.619 (5 July 2017) this issue is no longer present.Pablo_Lopez_Rios wrote:Hi Vladimir,
The fix is now in the distribution - let me know if things work sensibly now.
Pablo
Best, Vladimir.
- 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
I am glad that I am participating in the improvement of the CASINO program.Pablo_Lopez_Rios wrote:Hi Vladimir,
I have located the allocation problem and will submit a fix soon to the main repository.
Thanks,
Pablo
Have a great weekend.
Vladimir.
- 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 ...
- 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...
- 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...
- 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...
- 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...