Wave function failed kinetic energy check

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.

Wave function failed kinetic energy check

Postby Fan_Wang » Wed May 22, 2019 7:08 am

We frequently run into this "wave function failed kinetic energy check" problem when we are using multi-determinant trial wavefunction in all-electron calculations. An example is attached where 7-determinant trial wavefunction is used. This problem does not show up when pseudopotential is employed. How could this problem be avoided?

with best regards,

Fan
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Fan_Wang
 
Posts: 13
Joined: Fri Aug 15, 2014 8:55 am

Re: Wave function failed kinetic energy check

Postby Pablo_Lopez_Rios » Wed May 22, 2019 7:13 am

Hi Fan,

Try setting:

Code: Select all
cusp_correction : F
use_gpcc : T

in the input file, and see if that works.

Best,
Pablo
Hey there! I am using CASINO.
Pablo_Lopez_Rios
 
Posts: 48
Joined: Thu Jan 30, 2014 1:25 am

Re: Wave function failed kinetic energy check

Postby Fan_Wang » Thu May 23, 2019 1:40 am

Thanks a lot! It works!

best regards,

Fan

Pablo_Lopez_Rios wrote:Hi Fan,

Try setting:

Code: Select all
cusp_correction : F
use_gpcc : T

in the input file, and see if that works.

Best,
Pablo
Fan_Wang
 
Posts: 13
Joined: Fri Aug 15, 2014 8:55 am


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