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A forum for discussing quantum Monte Carlo and the Cambridge QMC code CASINO.[Online since June 2013]
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141 topics • Page 1 of 3 • 1, 2, 3
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- Combine CASL and generic format
by Vladimir_Konjkov » Sat Nov 11, 2017 5:05 am - 3 Replies
- 310 Views
- Last post by Pablo_Lopez_Rios
Sun May 06, 2018 4:48 pm
- Combine CASL and generic format
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- Tutorial for DMC using MCSCF trial wfn
by Dawes » Thu Nov 19, 2015 2:12 pm - 2 Replies
- 699 Views
- Last post by Vladimir_Konjkov
Fri May 04, 2018 5:54 am
- Tutorial for DMC using MCSCF trial wfn
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- N2 DMC energy is better then exact
1, 2
by Vladimir_Konjkov » Fri Mar 09, 2018 12:12 pm
- 10 Replies
- 568 Views
- Last post by Vladimir_Konjkov
Tue Mar 13, 2018 2:49 pm
- N2 DMC energy is better then exact
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- backflow to the g-orbitals
1, 2 by Vladimir_Konjkov » Tue Nov 28, 2017 4:04 am
- 16 Replies
- 684 Views
- Last post by Vladimir_Konjkov
Mon Mar 12, 2018 6:06 am
- backflow to the g-orbitals
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- Cartesian vs spherical gaussian WFN representation
by Vladimir_Konjkov » Thu Jan 18, 2018 8:15 am - 0 Replies
- 239 Views
- Last post by Vladimir_Konjkov
Thu Jan 18, 2018 8:15 am
- Cartesian vs spherical gaussian WFN representation
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- Accelerated Metropolis Method
by Vladimir_Konjkov » Wed Jan 03, 2018 11:51 am - 1 Replies
- 221 Views
- Last post by Neil Drummond
Wed Jan 03, 2018 4:41 pm
- Accelerated Metropolis Method
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- memory requirements in dmc
by Katharina Doblhoff » Thu Nov 02, 2017 3:32 pm - 7 Replies
- 402 Views
- Last post by Mike Towler
Wed Jan 03, 2018 12:09 pm
- memory requirements in dmc
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- parallel version breaks on multi determinant WFN
by Vladimir_Konjkov » Fri Dec 29, 2017 7:23 pm
- 4 Replies
- 292 Views
- Last post by Mike Towler
Mon Jan 01, 2018 11:50 am
- parallel version breaks on multi determinant WFN
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- isotope definition + excited states
by s.nasiri » Wed Sep 25, 2013 12:07 pm - 4 Replies
- 3517 Views
- Last post by s.nasiri
Sun Dec 24, 2017 7:06 am
- isotope definition + excited states
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- gjastrow and cutoffs
by Katharina Doblhoff » Fri Nov 10, 2017 1:23 pm - 5 Replies
- 329 Views
- Last post by Pablo_Lopez_Rios
Fri Nov 10, 2017 7:23 pm
- gjastrow and cutoffs
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- orbital optimization doesn't find config data
by Vladimir_Konjkov » Thu Nov 09, 2017 4:55 pm
- 4 Replies
- 322 Views
- Last post by Vladimir_Konjkov
Fri Nov 10, 2017 10:21 am
- orbital optimization doesn't find config data
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- Too many tokens supplied. Please increase the mdet_max_mods
by s.nasiri » Mon Jul 31, 2017 11:51 am - 2 Replies
- 399 Views
- Last post by Pablo_Lopez_Rios
Fri Oct 06, 2017 7:42 am
- Too many tokens supplied. Please increase the mdet_max_mods
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- Changing decorr length in vmc for varmin_linjas and emin?!
1, 2by Katharina Doblhoff » Thu Sep 07, 2017 9:40 am - 19 Replies
- 637 Views
- Last post by Katharina Doblhoff
Fri Sep 29, 2017 12:50 pm
- Changing decorr length in vmc for varmin_linjas and emin?!
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- Optimization problem of the AE CUTOFFS
by Braulio_Brito » Tue Sep 12, 2017 2:09 pm
- 7 Replies
- 526 Views
- Last post by Braulio_Brito
Wed Sep 13, 2017 5:12 pm
- Optimization problem of the AE CUTOFFS
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- Is CASINO QMC realy linear scaling?
by Vladimir_Konjkov » Mon Sep 04, 2017 12:13 pm - 1 Replies
- 276 Views
- Last post by Neil Drummond
Mon Sep 04, 2017 12:39 pm
- Is CASINO QMC realy linear scaling?
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- molden2qmc
1, 2, 3, 4, 5 by Vladimir_Konjkov » Wed Apr 29, 2015 1:45 pm
- 41 Replies
- 5281 Views
- Last post by Vladimir_Konjkov
Mon Sep 04, 2017 10:38 am
- molden2qmc
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- Utils to plot JASTROW term
by Vladimir_Konjkov » Sun Aug 27, 2017 2:29 pm
- 3 Replies
- 356 Views
- Last post by Pablo_Lopez_Rios
Wed Aug 30, 2017 6:39 am
- Utils to plot JASTROW term
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- varmin gives NaN
1, 2by Katharina Doblhoff » Thu Aug 24, 2017 8:10 am - 12 Replies
- 542 Views
- Last post by Katharina Doblhoff
Fri Aug 25, 2017 1:33 pm
- varmin gives NaN
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- Diborane Jastrow optimization
by Vladimir_Konjkov » Wed Aug 23, 2017 5:39 am
- 7 Replies
- 562 Views
- Last post by Pablo_Lopez_Rios
Thu Aug 24, 2017 9:09 am
- Diborane Jastrow optimization
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- envmc matrix inversion not converged
by Katharina Doblhoff » Tue Jul 11, 2017 2:59 pm - 1 Replies
- 383 Views
- Last post by Katharina Doblhoff
Fri Aug 11, 2017 8:31 am
- envmc matrix inversion not converged
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- Automation of DFT and QMC
by Mariapia_Marchi » Thu May 29, 2014 12:44 pm - 6 Replies
- 2041 Views
- Last post by Vladimir_Konjkov
Fri Jul 14, 2017 4:10 am
- Automation of DFT and QMC
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- Invalid shell type specified in basis
by s.nasiri » Wed Jul 12, 2017 1:37 pm - 4 Replies
- 417 Views
- Last post by Mike Towler
Thu Jul 13, 2017 10:04 am
- Invalid shell type specified in basis
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- request for additional rule in CASL JASTROW
by Vladimir_Konjkov » Fri Jun 23, 2017 2:15 pm - 1 Replies
- 283 Views
- Last post by Vladimir_Konjkov
Thu Jul 13, 2017 8:33 am
- request for additional rule in CASL JASTROW
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- runtime error for 12 determinants wfn
by Vladimir_Konjkov » Fri Jun 30, 2017 1:18 pm
- 5 Replies
- 493 Views
- Last post by Vladimir_Konjkov
Thu Jul 06, 2017 1:14 pm
- runtime error for 12 determinants wfn
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- Rules for term Rank: [ 3, 1 ]
by Vladimir_Konjkov » Thu May 18, 2017 8:39 am - 2 Replies
- 428 Views
- Last post by Vladimir_Konjkov
Thu May 18, 2017 10:05 am
- Rules for term Rank: [ 3, 1 ]
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- Indexes in correlation.data file
by Vladimir_Konjkov » Sat Apr 29, 2017 5:24 pm - 2 Replies
- 438 Views
- Last post by Vladimir_Konjkov
Sun Apr 30, 2017 2:26 am
- Indexes in correlation.data file
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- Optimization of pairing orbitals for symmetric e-h bilayer.
by Sharma_Omprakash » Fri Mar 03, 2017 11:29 am - 5 Replies
- 712 Views
- Last post by Sharma_Omprakash
Fri Mar 31, 2017 2:04 pm
- Optimization of pairing orbitals for symmetric e-h bilayer.
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- Regarding walltime for long queue
by vinod_ashokan » Fri Mar 03, 2017 6:49 am
- 9 Replies
- 851 Views
- Last post by Neil Drummond
Thu Mar 30, 2017 10:59 am
- Regarding walltime for long queue
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- runqmc stops without any error.
by Sharma_Omprakash » Sat Jan 07, 2017 4:55 pm
- 7 Replies
- 1299 Views
- Last post by Neil Drummond
Sun Jan 08, 2017 8:36 pm
- runqmc stops without any error.
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- getdet script
by s.nasiri » Tue Dec 27, 2016 5:50 pm - 5 Replies
- 548 Views
- Last post by Pablo_Lopez_Rios
Wed Dec 28, 2016 4:22 pm
- getdet script
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- Orbital optimization of the electron-hole system
by braulio » Wed Nov 23, 2016 4:19 pm
- 5 Replies
- 690 Views
- Last post by braulio
Fri Dec 23, 2016 12:19 pm
- Orbital optimization of the electron-hole system
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- Using casino for nuclear physics
by Shamil » Thu Dec 22, 2016 7:10 pm - 1 Replies
- 425 Views
- Last post by Shiv Upadhyay
Thu Dec 22, 2016 8:45 pm
- Using casino for nuclear physics
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- Simple question about twistav_pwscf script
by Tomohiro Ichibha » Sat Dec 10, 2016 6:36 am - 1 Replies
- 419 Views
- Last post by Tomohiro Ichibha
Tue Dec 20, 2016 8:01 am
- Simple question about twistav_pwscf script
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- Question about dtdmc
by Ivan_Veloso » Mon Dec 19, 2016 12:20 pm - 5 Replies
- 891 Views
- Last post by Ryan_Hunt
Mon Dec 19, 2016 7:01 pm
- Question about dtdmc
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- [Known Bug] Warning for numerical orbital users
by Ryan_Hunt » Fri Nov 18, 2016 6:06 pm - 1 Replies
- 459 Views
- Last post by Mike Towler
Mon Nov 21, 2016 12:10 pm
- [Known Bug] Warning for numerical orbital users
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- The blip trial wave function
by Nguyen_Oanh » Mon Oct 31, 2016 4:54 am - 7 Replies
- 584 Views
- Last post by Neil Drummond
Wed Nov 02, 2016 10:24 pm
- The blip trial wave function
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- Problem with runqmc script
by Jonasz_Sowada » Sat Oct 22, 2016 9:20 pm - 2 Replies
- 423 Views
- Last post by Jonasz_Sowada
Sat Oct 29, 2016 7:15 pm
- Problem with runqmc script
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- Compiling CASINO on Bluegene/Cetus
by Kayahan » Fri Sep 30, 2016 3:35 pm
- 1 Replies
- 405 Views
- Last post by Kayahan
Thu Oct 27, 2016 7:24 pm
- Compiling CASINO on Bluegene/Cetus
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- Calc. dying with memory issues after exec. of several blocks
by Katharina Doblhoff » Tue Oct 25, 2016 11:55 am - 5 Replies
- 460 Views
- Last post by Katharina Doblhoff
Thu Oct 27, 2016 6:43 am
- Calc. dying with memory issues after exec. of several blocks
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- Errors in Dos format
by Nguyen_Oanh » Wed Oct 26, 2016 7:15 am - 1 Replies
- 330 Views
- Last post by Mike Towler
Wed Oct 26, 2016 9:18 am
- Errors in Dos format
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- The eror from the trial wave function from Quantum espresso
by Nguyen_Oanh » Tue Oct 18, 2016 6:27 am - 7 Replies
- 517 Views
- Last post by Nguyen_Oanh
Tue Oct 18, 2016 10:46 am
- The eror from the trial wave function from Quantum espresso
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- How to draw band gap of sillicon from resulst
1, 2by Nguyen_Oanh » Tue Sep 13, 2016 1:05 am - 10 Replies
- 914 Views
- Last post by Nguyen_Oanh
Fri Sep 23, 2016 4:37 am
- How to draw band gap of sillicon from resulst
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- Peak at block length v.s. on-the-fly method
by Tomohiro Ichibha » Sat Aug 27, 2016 1:15 pm - 5 Replies
- 661 Views
- Last post by Katharina Doblhoff
Tue Aug 30, 2016 2:03 pm
- Peak at block length v.s. on-the-fly method
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- Simulation cell and primitive cell
by Jhalak » Tue Jun 18, 2013 2:02 pm - 5 Replies
- 3484 Views
- Last post by Sharma_Omprakash
Wed Aug 10, 2016 10:22 am
- Simulation cell and primitive cell
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- Twist averaging and wfn conversion in CRYSTAL09
by Kayahan » Fri Jul 29, 2016 5:35 pm
- 5 Replies
- 593 Views
- Last post by Mike Towler
Mon Aug 01, 2016 9:03 pm
- Twist averaging and wfn conversion in CRYSTAL09
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- CASINO installation problem
by Victor_Pina » Mon Jul 18, 2016 8:23 pm - 1 Replies
- 626 Views
- Last post by Shiv Upadhyay
Tue Jul 19, 2016 12:23 am
- CASINO installation problem
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- varmin, varmin-linjas
by Katharina Doblhoff » Mon Jul 04, 2016 7:51 am - 8 Replies
- 864 Views
- Last post by Katharina Doblhoff
Mon Jul 04, 2016 2:46 pm
- varmin, varmin-linjas
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- Plotting charge density isosurface
by Kayahan » Wed Feb 19, 2014 10:26 pm - 2 Replies
- 3682 Views
- Last post by Samkchang
Wed Jun 29, 2016 10:08 am
- Plotting charge density isosurface
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- Jastrow H-term for Positronic Systems
by abd43 » Thu May 26, 2016 5:21 pm - 3 Replies
- 707 Views
- Last post by Mike Towler
Tue May 31, 2016 8:51 pm
- Jastrow H-term for Positronic Systems
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- How to determine multideterminant coefficients ?
1, 2by zhaominjia » Thu May 19, 2016 12:05 pm - 10 Replies
- 1197 Views
- Last post by zhaominjia
Sat May 28, 2016 8:13 am
- How to determine multideterminant coefficients ?
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