The CASINO program

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Calculation of forces in QMC

Last post by Vladimir_Konjkov « Thu Nov 09, 2023 5:35 am
Replies: 15
by Vladimir_Konjkov » Wed Apr 22, 2015 5:29 pm
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15 Replies

23037 Views

Last post by Vladimir_Konjkov
Thu Nov 09, 2023 5:35 am
Problem with pseudopotential transformation

Last post by Vladimir_Konjkov « Wed Nov 01, 2023 12:21 pm
Replies: 4
by Eike Caldeweyher » Mon Sep 16, 2013 2:41 pm

4 Replies

14628 Views

Last post by Vladimir_Konjkov
Wed Nov 01, 2023 12:21 pm
Web site problem

Last post by vallico « Tue Oct 24, 2023 8:04 pm
Replies: 2
by Xuebin_Wu » Tue Oct 24, 2023 12:53 pm

2 Replies

436 Views

Last post by vallico
Tue Oct 24, 2023 8:04 pm
Order for spin-pairs in electron systems

Last post by Neil Drummond « Tue Mar 07, 2023 10:07 am
Replies: 3
by Vladimir_Konjkov » Tue Mar 07, 2023 7:56 am

3 Replies

23226 Views

Last post by Neil Drummond
Tue Mar 07, 2023 10:07 am
molden2qmc

Last post by Vladimir_Konjkov « Sun Sep 25, 2022 12:32 pm
Replies: 44
by Vladimir_Konjkov » Wed Apr 29, 2015 1:45 pm
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44 Replies

133092 Views

Last post by Vladimir_Konjkov
Sun Sep 25, 2022 12:32 pm
Stat inefficiency

Last post by Vladimir_Konjkov « Mon Jan 31, 2022 3:39 pm
Replies: 7
by Vladimir_Konjkov » Sun Jan 23, 2022 7:06 am

7 Replies

6977 Views

Last post by Vladimir_Konjkov
Mon Jan 31, 2022 3:39 pm
backflow issue when C=0

Last post by Pablo_Lopez_Rios « Fri Apr 16, 2021 7:14 pm
Replies: 7
by Vladimir_Konjkov » Wed Apr 14, 2021 9:41 am

7 Replies

29239 Views

Last post by Pablo_Lopez_Rios
Fri Apr 16, 2021 7:14 pm
Problem obtaining static structure factor

Last post by Neil Drummond « Tue Mar 23, 2021 8:59 am
Replies: 3
by ankush » Mon Mar 22, 2021 5:49 pm

3 Replies

12616 Views

Last post by Neil Drummond
Tue Mar 23, 2021 8:59 am
About dtvmc and PCF

Last post by Neil Drummond « Sun May 17, 2020 10:35 am
Replies: 1
by ankush » Sat May 16, 2020 8:21 am

1 Replies

19446 Views

Last post by Neil Drummond
Sun May 17, 2020 10:35 am
Autotest for cutoffs optimization

Last post by Mike Towler « Mon May 04, 2020 3:10 pm
Replies: 10
by Vladimir_Konjkov » Fri May 01, 2020 3:07 pm
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10 Replies

39248 Views

Last post by Mike Towler
Mon May 04, 2020 3:10 pm
New required citation for publications using CASINO

Last post by Vladimir_Konjkov « Mon Apr 27, 2020 5:38 am
Replies: 3
by Neil Drummond » Wed Apr 22, 2020 12:27 pm

3 Replies

17241 Views

Last post by Vladimir_Konjkov
Mon Apr 27, 2020 5:38 am
Wrong option, try again..

Last post by Mike Towler « Sun Apr 26, 2020 12:51 pm
Replies: 1
by Vladimir_Konjkov » Sun Apr 26, 2020 12:35 pm

1 Replies

15347 Views

Last post by Mike Towler
Sun Apr 26, 2020 12:51 pm
Errors during casino installation (v2.13.802-1-g198d8d47)

Last post by Sharma_Omprakash « Thu Aug 29, 2019 7:28 am
Replies: 3
by Sharma_Omprakash » Wed Aug 28, 2019 10:01 am

3 Replies

23827 Views

Last post by Sharma_Omprakash
Thu Aug 29, 2019 7:28 am
Multi-geminal wave functions

Last post by Vladimir_Konjkov « Thu Jun 06, 2019 3:24 am
Replies: 13
by Fan_Wang » Wed May 22, 2019 7:50 am
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13 Replies

46206 Views

Last post by Vladimir_Konjkov
Thu Jun 06, 2019 3:24 am
Wave function failed kinetic energy check

Last post by Fan_Wang « Thu May 23, 2019 1:40 am
Replies: 2
by Fan_Wang » Wed May 22, 2019 7:08 am

2 Replies

18601 Views

Last post by Fan_Wang
Thu May 23, 2019 1:40 am
spin symmetry in the Jastrow factor

Last post by Vladimir_Konjkov « Tue Jan 15, 2019 7:07 am
Replies: 3
by Alan_Todd_Yeates » Mon Aug 13, 2018 5:58 pm

3 Replies

21927 Views

Last post by Vladimir_Konjkov
Tue Jan 15, 2019 7:07 am
How to get (Effective Core Potential) ECP into CASINO format

Last post by Mike Towler « Tue Dec 04, 2018 9:57 am
Replies: 4
by Philip_Hoggan » Thu Nov 22, 2018 12:32 pm

4 Replies

23674 Views

Last post by Mike Towler
Tue Dec 04, 2018 9:57 am
Promotion order matters

Last post by Pablo_Lopez_Rios « Fri Nov 23, 2018 12:11 pm
Replies: 1
by Vladimir_Konjkov » Fri Nov 16, 2018 4:31 pm

1 Replies

17290 Views

Last post by Pablo_Lopez_Rios
Fri Nov 23, 2018 12:11 pm
Optimization problem of the AE CUTOFFS

Last post by Vladimir_Konjkov « Thu Oct 11, 2018 3:48 am
Replies: 8
by Braulio_Brito » Tue Sep 12, 2017 2:09 pm

8 Replies

33477 Views

Last post by Vladimir_Konjkov
Thu Oct 11, 2018 3:48 am
CASINO publications...

Last post by Neil Drummond « Sun Oct 07, 2018 10:17 am

by Neil Drummond » Sun Oct 07, 2018 10:17 am

0 Replies

26686 Views

Last post by Neil Drummond
Sun Oct 07, 2018 10:17 am
compiler errors - not accepting certain directives

Last post by Neil Drummond « Sun Oct 07, 2018 10:04 am
Replies: 1
by Alan_Todd_Yeates » Wed Sep 19, 2018 6:41 pm

1 Replies

17296 Views

Last post by Neil Drummond
Sun Oct 07, 2018 10:04 am
backflow to the g-orbitals

Last post by Vladimir_Konjkov « Sat Sep 22, 2018 5:22 am
Replies: 17
by Vladimir_Konjkov » Tue Nov 28, 2017 4:04 am
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17 Replies

65671 Views

Last post by Vladimir_Konjkov
Sat Sep 22, 2018 5:22 am
Automation of DFT and QMC

Last post by Vladimir_Konjkov « Tue Aug 14, 2018 4:55 am
Replies: 8
by Mariapia_Marchi » Thu May 29, 2014 12:44 pm

8 Replies

38875 Views

Last post by Vladimir_Konjkov
Tue Aug 14, 2018 4:55 am
where is envmc

Last post by Alan_Todd_Yeates « Tue Jul 17, 2018 9:23 pm
Replies: 2
by Alan_Todd_Yeates » Thu Jul 12, 2018 5:44 pm

2 Replies

20189 Views

Last post by Alan_Todd_Yeates
Tue Jul 17, 2018 9:23 pm
fractional power basis issue on restart

Last post by Vladimir_Konjkov « Mon Jun 04, 2018 1:49 am
Replies: 2
by Vladimir_Konjkov » Sat Jun 02, 2018 4:38 pm

2 Replies

19705 Views

Last post by Vladimir_Konjkov
Mon Jun 04, 2018 1:49 am
Combine CASL and generic format

Last post by Pablo_Lopez_Rios « Sun May 06, 2018 4:48 pm
Replies: 3
by Vladimir_Konjkov » Sat Nov 11, 2017 5:05 am

3 Replies

22601 Views

Last post by Pablo_Lopez_Rios
Sun May 06, 2018 4:48 pm
Tutorial for DMC using MCSCF trial wfn

Last post by Vladimir_Konjkov « Fri May 04, 2018 5:54 am
Replies: 2
by Dawes » Thu Nov 19, 2015 2:12 pm

2 Replies

21106 Views

Last post by Vladimir_Konjkov
Fri May 04, 2018 5:54 am
N2 DMC energy is better then exact

Last post by Vladimir_Konjkov « Tue Mar 13, 2018 2:49 pm
Replies: 10
by Vladimir_Konjkov » Fri Mar 09, 2018 12:12 pm
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10 Replies

46969 Views

Last post by Vladimir_Konjkov
Tue Mar 13, 2018 2:49 pm
Cartesian vs spherical gaussian WFN representation

Last post by Vladimir_Konjkov « Thu Jan 18, 2018 8:15 am

by Vladimir_Konjkov » Thu Jan 18, 2018 8:15 am

0 Replies

28541 Views

Last post by Vladimir_Konjkov
Thu Jan 18, 2018 8:15 am
Accelerated Metropolis Method

Last post by Neil Drummond « Wed Jan 03, 2018 4:41 pm
Replies: 1
by Vladimir_Konjkov » Wed Jan 03, 2018 11:51 am

1 Replies

18034 Views

Last post by Neil Drummond
Wed Jan 03, 2018 4:41 pm
memory requirements in dmc

Last post by Mike Towler « Wed Jan 03, 2018 12:09 pm
Replies: 7
by Katharina Doblhoff » Thu Nov 02, 2017 3:32 pm

7 Replies

32337 Views

Last post by Mike Towler
Wed Jan 03, 2018 12:09 pm
parallel version breaks on multi determinant WFN

Last post by Mike Towler « Mon Jan 01, 2018 11:50 am
Replies: 4
by Vladimir_Konjkov » Fri Dec 29, 2017 7:23 pm

4 Replies

25929 Views

Last post by Mike Towler
Mon Jan 01, 2018 11:50 am
isotope definition + excited states

Last post by s.nasiri « Sun Dec 24, 2017 7:06 am
Replies: 4
by s.nasiri » Wed Sep 25, 2013 12:07 pm

4 Replies

27792 Views

Last post by s.nasiri
Sun Dec 24, 2017 7:06 am
gjastrow and cutoffs

Last post by Pablo_Lopez_Rios « Fri Nov 10, 2017 7:23 pm
Replies: 5
by Katharina Doblhoff » Fri Nov 10, 2017 1:23 pm

5 Replies

26911 Views

Last post by Pablo_Lopez_Rios
Fri Nov 10, 2017 7:23 pm
orbital optimization doesn't find config data

Last post by Vladimir_Konjkov « Fri Nov 10, 2017 10:21 am
Replies: 4
by Vladimir_Konjkov » Thu Nov 09, 2017 4:55 pm

4 Replies

24069 Views

Last post by Vladimir_Konjkov
Fri Nov 10, 2017 10:21 am
Too many tokens supplied. Please increase the mdet_max_mods

Last post by Pablo_Lopez_Rios « Fri Oct 06, 2017 7:42 am
Replies: 2
by s.nasiri » Mon Jul 31, 2017 11:51 am

2 Replies

20282 Views

Last post by Pablo_Lopez_Rios
Fri Oct 06, 2017 7:42 am
Changing decorr length in vmc for varmin_linjas and emin?!

Last post by Katharina Doblhoff « Fri Sep 29, 2017 12:50 pm
Replies: 19
by Katharina Doblhoff » Thu Sep 07, 2017 9:40 am
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19 Replies

64591 Views

Last post by Katharina Doblhoff
Fri Sep 29, 2017 12:50 pm
Is CASINO QMC realy linear scaling?

Last post by Neil Drummond « Mon Sep 04, 2017 12:39 pm
Replies: 1
by Vladimir_Konjkov » Mon Sep 04, 2017 12:13 pm

1 Replies

17851 Views

Last post by Neil Drummond
Mon Sep 04, 2017 12:39 pm
Utils to plot JASTROW term

Last post by Pablo_Lopez_Rios « Wed Aug 30, 2017 6:39 am
Replies: 3
by Vladimir_Konjkov » Sun Aug 27, 2017 2:29 pm

3 Replies

21974 Views

Last post by Pablo_Lopez_Rios
Wed Aug 30, 2017 6:39 am
varmin gives NaN

Last post by Katharina Doblhoff « Fri Aug 25, 2017 1:33 pm
Replies: 12
by Katharina Doblhoff » Thu Aug 24, 2017 8:10 am
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12 Replies

45282 Views

Last post by Katharina Doblhoff
Fri Aug 25, 2017 1:33 pm
Diborane Jastrow optimization

Last post by Pablo_Lopez_Rios « Thu Aug 24, 2017 9:09 am
Replies: 7
by Vladimir_Konjkov » Wed Aug 23, 2017 5:39 am

7 Replies

31339 Views

Last post by Pablo_Lopez_Rios
Thu Aug 24, 2017 9:09 am
envmc matrix inversion not converged

Last post by Katharina Doblhoff « Fri Aug 11, 2017 8:31 am
Replies: 1
by Katharina Doblhoff » Tue Jul 11, 2017 2:59 pm

1 Replies

17800 Views

Last post by Katharina Doblhoff
Fri Aug 11, 2017 8:31 am
Invalid shell type specified in basis

Last post by Mike Towler « Thu Jul 13, 2017 10:04 am
Replies: 4
by s.nasiri » Wed Jul 12, 2017 1:37 pm

4 Replies

23904 Views

Last post by Mike Towler
Thu Jul 13, 2017 10:04 am
request for additional rule in CASL JASTROW

Last post by Vladimir_Konjkov « Thu Jul 13, 2017 8:33 am
Replies: 1
by Vladimir_Konjkov » Fri Jun 23, 2017 2:15 pm

1 Replies

17722 Views

Last post by Vladimir_Konjkov
Thu Jul 13, 2017 8:33 am
runtime error for 12 determinants wfn

Last post by Vladimir_Konjkov « Thu Jul 06, 2017 1:14 pm
Replies: 5
by Vladimir_Konjkov » Fri Jun 30, 2017 1:18 pm

5 Replies

25304 Views

Last post by Vladimir_Konjkov
Thu Jul 06, 2017 1:14 pm
Rules for term Rank: [ 3, 1 ]

Last post by Vladimir_Konjkov « Thu May 18, 2017 10:05 am
Replies: 2
by Vladimir_Konjkov » Thu May 18, 2017 8:39 am

2 Replies

19533 Views

Last post by Vladimir_Konjkov
Thu May 18, 2017 10:05 am
Indexes in correlation.data file

Last post by Vladimir_Konjkov « Sun Apr 30, 2017 2:26 am
Replies: 2
by Vladimir_Konjkov » Sat Apr 29, 2017 5:24 pm

2 Replies

20054 Views

Last post by Vladimir_Konjkov
Sun Apr 30, 2017 2:26 am
Optimization of pairing orbitals for symmetric e-h bilayer.

Last post by Sharma_Omprakash « Fri Mar 31, 2017 2:04 pm
Replies: 5
by Sharma_Omprakash » Fri Mar 03, 2017 11:29 am

5 Replies

25778 Views

Last post by Sharma_Omprakash
Fri Mar 31, 2017 2:04 pm
Regarding walltime for long queue

Last post by Neil Drummond « Thu Mar 30, 2017 10:59 am
Replies: 9
by vinod_ashokan » Fri Mar 03, 2017 6:49 am

9 Replies

35249 Views

Last post by Neil Drummond
Thu Mar 30, 2017 10:59 am
runqmc stops without any error.

Last post by Neil Drummond « Sun Jan 08, 2017 8:36 pm
Replies: 7
by Sharma_Omprakash » Sat Jan 07, 2017 4:55 pm

7 Replies

31033 Views

Last post by Neil Drummond
Sun Jan 08, 2017 8:36 pm

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