The CASINO program

New Topic

158 topics

Topics

Replies

Views

Last post

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

1623 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

23177 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

9824 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

17141 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

32352 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

14392 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

12609 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

21007 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

38344 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

15746 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

19004 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

20030 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

14867 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

28635 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

22544 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

15023 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

55440 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

34262 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

17592 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

16953 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

19774 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

18579 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

41154 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

23960 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

15802 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

27994 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

22653 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

24352 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

23255 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

20841 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

17767 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

55727 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

15743 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

112233 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

18749 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

38644 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

27125 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

15638 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

20781 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

15583 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

22194 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

16919 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

17578 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

22368 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

30747 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

27206 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

22005 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

22414 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

15968 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

15965 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