Hi Roman,
Apologies for missing your post earlier.
Roman_Nazarov wrote:
1. How can one plot components of generic Jastrow factor? Jastrow_plot block only works with standard Jastrow factor (in correlation.data).
The gjastrow is plotted using the
plot input block. This is similar in appearance to
qmc_plot, but works differently internally. Have a look at
casinohelp plot. To see the dynamic list of available plot subjects for any given system, set
runtype : plot and add the following block to the
input file:
If you run CASINO, it will print the list of things you can plot using this block to the
out file. In particular, to plot the value of each term in the gjastrow, you would use the block:
Code: Select all
%block plot
gjastrow_terms
electron 1 spin 1
1
grid 100
A -1 0 0
B 1 0 0
%endblock plot
Note that the
plot facility plots functions against three-dimensional positions, so from the data files the above will produce you will want to use columns 1 and 4 in the plotting program of your choice.
Roman_Nazarov wrote:
2. Is there any way to transform parameters.casl back into correlation.data?
I'm afraid there isn't at present.
Hi Vladimir,
Vladimir_Konjkov wrote:
1. If I convert some standard Jastrow factor with F-term to gjastrow I found some strange in parameters_converted.casl file
Thanks for spotting this array-out-of-bounds bug. I have a fix which will be in the development version soon. The odd-looking string should simply read
determined.
Vladimir_Konjkov wrote:
2. If I want set different expansion order for different atom sets, I can not find in documentation how to do it.
This is probably a good idea, although it is not something people usually do. Anyway, it is perfectly possible to do this with the gjastrow. You will need to split the term in question into two, and add "
!nn" rules so that the each resulting term affects some atoms but not others. For example, for a two-atom system, instead of declaring the F term as:
Code: Select all
TERM 3:
Rank: [ 2, 1 ]
Rules: [ ]
e-e basis: [ Type: natural power, Order: 4 ]
e-n basis: [ Type: natural power, Order: 4 ]
e-n cutoff:
Type: alt polynomial
Constants: [ C: 3 ]
Parameters:
Channel 1-n1:
L: [ 3.00000000000000, fixed ]
Channel 1-n2:
L: [ 5.00000000000000, fixed ]
Channel 2-n1:
L: [ 3.00000000000000, fixed ]
Channel 2-n2:
L: [ 5.00000000000000, fixed ]
you can split it into the following two terms:
Code: Select all
TERM 3:
Rank: [ 2, 1 ]
Rules: [ !n2 ]
e-e basis: [ Type: natural power, Order: 3 ]
e-n basis: [ Type: natural power, Order: 3 ]
e-n cutoff:
Type: alt polynomial
Constants: [ C: 3 ]
Parameters:
Channel 1-n1:
L: [ 3.00000000000000, fixed ]
Channel 2-n1:
L: [ 3.00000000000000, fixed ]
TERM 4:
Rank: [ 2, 1 ]
Rules: [ !n1 ]
e-e basis: [ Type: natural power, Order: 4 ]
e-n basis: [ Type: natural power, Order: 4 ]
e-n cutoff:
Type: alt polynomial
Constants: [ C: 3 ]
Parameters:
Channel 1-n2:
L: [ 5.00000000000000, fixed ]
Channel 2-n2:
L: [ 5.00000000000000, fixed ]
The
!n2 rule eliminates nucleus number 2 from term 3, while
!n1 eliminates nucleus 1 from term 4. Effectively, term 3 is the f term for nucleus 1 and term 4 is the f term for nucleus 2, with the advantage that you can define expansion orders, basis functions, etc, independently for each of them.
Hope this helps.
Pablo
