Search found 239 matches
- Wed Nov 29, 2017 3:03 pm
- Forum: The CASINO program
- Topic: backflow to the g-orbitals
- Replies: 17
- Views: 95543
Re: backflow to the g-orbitals
Hi Vladimir, (1) Sure - it's not that difficult to implement - just a bit boring. You just need to add the relevant g mixed derivatives to the routines gm2_bf and gm3_bf in gauss_mol_bf.f90. There's no need to do this in the periodic Gaussian routines like gauss_per_bf.f90 because the only serious p...
- Wed Nov 29, 2017 11:41 am
- Forum: The CASINO program
- Topic: backflow to the g-orbitals
- Replies: 17
- Views: 95543
Re: backflow to the g-orbitals
Hi Vladimir,
There's more information about normalization of d/f/g and related issues (including various stupid conventions we use..) in my notes at CASINO/examples/generic/gauss_dfg/README
Cheers,
Mike
There's more information about normalization of d/f/g and related issues (including various stupid conventions we use..) in my notes at CASINO/examples/generic/gauss_dfg/README
Cheers,
Mike
- Mon Nov 13, 2017 1:19 pm
- Forum: The CASINO program
- Topic: memory requirements in dmc
- Replies: 7
- Views: 49797
Re: memory requirements in dmc
Perfect poem, thank you. I shall print it out and stick it to the wall of the church in Vallico next to the song you composed when you were last here..! It seems that I am therefore now obliged to fix the T-move memory hogging for you - I should be able to have a look next week. For some reason or t...
- Thu Nov 09, 2017 5:52 pm
- Forum: The CASINO program
- Topic: memory requirements in dmc
- Replies: 7
- Views: 49797
Re: memory requirements in dmc
Hi Katharina Sorry for the delay in responding - I've been moving house (again..). From my vague memory of looking at this years ago, I got to 128 Gb because there are 6 or 7 T-move arrays with dangerous scaling with system (e.g including netot * nitot * ...) not just 1 - and you can't put them into...
- Thu Nov 02, 2017 3:56 pm
- Forum: The CASINO program
- Topic: memory requirements in dmc
- Replies: 7
- Views: 49797
Re: memory requirements in dmc
Hi Katharina
Read DIARY entry 2.13.281 (and weep)..
M.
Read DIARY entry 2.13.281 (and weep)..
M.
- Thu Jul 13, 2017 10:04 am
- Forum: The CASINO program
- Topic: Invalid shell type specified in basis
- Replies: 4
- Views: 35187
Re: Invalid shell type specified in basis
Yes go ahead and remove the error trap in your personal copy of CASINO if you're happy that f / g work.. (you can do this even in the obfuscated version of the source code by just searching the *.f90 files in the CASINO/src directory for a suitable substring from the error message). To make sure tha...
- Mon Jul 10, 2017 9:19 pm
- Forum: The CASINO program
- Topic: Automation of DFT and QMC
- Replies: 8
- Views: 52197
Re: Automation of DFT and QMC
If only it were that simple..
- Sun Jul 09, 2017 1:07 pm
- Forum: The CASINO program
- Topic: Automation of DFT and QMC
- Replies: 8
- Views: 52197
Re: Automation of DFT and QMC
Hi Vladimir Yes - I'm afraid the target_error stuff (or 95% of what I planned to implement) remains only in my private version.. The problem is that I lost my job just after implementing it and I've been able to do very little CASINO development work since then. You've probably noticed things have q...
- Mon Nov 21, 2016 12:10 pm
- Forum: The CASINO program
- Topic: [Known Bug] Warning for numerical orbital users
- Replies: 1
- Views: 15352
Re: [Known Bug] Warning for numerical orbital users
Ryan has now modified the standard gfortran compiler flags in the current beta CASINO distribution so that the problem no longer occurs for that compiler. The problem lies in the -fno-protect-parens option which is implied by the -Ofast flag; this allows the compiler to disrespect mathematical paran...
- Wed Oct 26, 2016 9:18 am
- Forum: The CASINO program
- Topic: Errors in Dos format
- Replies: 1
- Views: 11131
Re: Errors in Dos format
Hi Nguyen, This means (probably) that your file 'input' was created on a Windows machine and you're trying to use it on a Unix/Linux machine or a modern Mac. To quote the dos2unix man page: The Dos2unix package includes utilities "dos2unix" and "unix2dos" to convert plain text fi...