Search found 4 matches

by Alan_Todd_Yeates
Wed Sep 19, 2018 6:41 pm
Forum: The CASINO program
Topic: compiler errors - not accepting certain directives
Replies: 1
Views: 23920

compiler errors - not accepting certain directives

I am trying to compile the latest beta version. The installer is able to find an archive file that is compatible with my machine, but when it tries to compile the code, it produces a long series of errors. The primary issue seems to be that my compiler doesn't like the options -0fast and -fprotect-p...
by Alan_Todd_Yeates
Mon Aug 13, 2018 5:58 pm
Forum: The CASINO program
Topic: spin symmetry in the Jastrow factor
Replies: 3
Views: 29406

spin symmetry in the Jastrow factor

I am performing a vmc_opt calculation on benzene in which I set uu/=dd/=ud in U and F and u/=d in Chi. This appears to give a considerably better energy than uu=dd and u=d. I am concerned that since this is analogous to a spin unrestricted wavefunction, there might be spin contamination present. Is ...
by Alan_Todd_Yeates
Tue Jul 17, 2018 9:23 pm
Forum: The CASINO program
Topic: where is envmc
Replies: 2
Views: 26982

Re: where is envmc

Thanks Vladimir. Apparently my CASINO does not have envmc. I looked in bin_qmc and the listing goes from egaussian to expval_average, i.e., no envmc. I will try downloading and installing the program again.
by Alan_Todd_Yeates
Thu Jul 12, 2018 5:44 pm
Forum: The CASINO program
Topic: where is envmc
Replies: 2
Views: 26982

where is envmc

Can anyone tell me where to find the routine envmc? When I try to use it to look at the vmc_opt energies, my computer tells me there is no such command. When I look through the CASINO files, I cannot find this utility in any subdirectory.