The CASINO program

New Topic

158 topics

Topics

Replies

Views

Last post

Stat inefficiency

Last post by Vladimir_Konjkov « Tue Jan 25, 2022 2:57 pm
Replies: 4
by Vladimir_Konjkov » Sun Jan 23, 2022 7:06 am

4 Replies

78 Views

Last post by Vladimir_Konjkov
Tue Jan 25, 2022 2:57 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

21885 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

9172 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

16650 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
1

2
10 Replies

30637 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

13715 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

12188 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

20315 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
1

2
13 Replies

36311 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

15187 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

18333 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

19245 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

14433 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

27474 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

22194 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

14584 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
1

2
17 Replies

53098 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

32924 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

17073 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

16379 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

19118 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

18013 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
1

2
10 Replies

39576 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

23582 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

15393 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

26910 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

21878 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

23530 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

22383 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

20080 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

17227 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
1

2
19 Replies

53040 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

15345 Views

Last post by Neil Drummond
Mon Sep 04, 2017 12:39 pm
molden2qmc

Last post by Vladimir_Konjkov « Mon Sep 04, 2017 10:38 am
Replies: 41
by Vladimir_Konjkov » Wed Apr 29, 2015 1:45 pm
1

2

3

4

5
41 Replies

106824 Views

Last post by Vladimir_Konjkov
Mon Sep 04, 2017 10:38 am
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

18136 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
1

2
12 Replies

36993 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

26096 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

15218 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

20014 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

15172 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

21375 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

16421 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

17026 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

21486 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

29402 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

26120 Views

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

Last post by Pablo_Lopez_Rios « Wed Dec 28, 2016 4:22 pm
Replies: 5
by s.nasiri » Tue Dec 27, 2016 5:50 pm

5 Replies

21136 Views

Last post by Pablo_Lopez_Rios
Wed Dec 28, 2016 4:22 pm
Orbital optimization of the electron-hole system

Last post by braulio « Fri Dec 23, 2016 12:19 pm
Replies: 5
by braulio » Wed Nov 23, 2016 4:19 pm

5 Replies

21558 Views

Last post by braulio
Fri Dec 23, 2016 12:19 pm
Using casino for nuclear physics

Last post by Shiv Upadhyay « Thu Dec 22, 2016 8:45 pm
Replies: 1
by Shamil » Thu Dec 22, 2016 7:10 pm

1 Replies

15556 Views

Last post by Shiv Upadhyay
Thu Dec 22, 2016 8:45 pm
Simple question about twistav_pwscf script

Last post by Tomohiro Ichibha « Tue Dec 20, 2016 8:01 am
Replies: 1
by Tomohiro Ichibha » Sat Dec 10, 2016 6:36 am

1 Replies

15567 Views

Last post by Tomohiro Ichibha
Tue Dec 20, 2016 8:01 am

New Topic

158 topics

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum