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what to look for in pyscf fci mod
#31
pkozlows
opened
1 year ago
1
Correct handy energy, but issues with the timing
#30
pkozlows
opened
1 year ago
4
debugging handy implementation
#29
pkozlows
closed
1 year ago
7
construction of the one particle matrix
#28
pkozlows
closed
1 year ago
1
handy indexing/addressing
#27
pkozlows
closed
1 year ago
6
Davidson timing
#26
pkozlows
closed
1 year ago
5
learning Davidson diagonalization
#25
pkozlows
closed
1 year ago
1
what tolerances in my unite tests are acceptable?
#24
pkozlows
closed
1 year ago
4
is it a good idea to pursue direct CI before getting a correct FCI energy?
#23
pkozlows
closed
1 year ago
11
How to debug my program by orders of mag?
#22
pkozlows
closed
1 year ago
28
Don't understand why h1e.npy isn't symmetric?
#21
pkozlows
closed
1 year ago
4
theory question
#20
pkozlows
closed
1 year ago
1
Energies for unit testing
#19
pkozlows
closed
1 year ago
5
Matrix generation taking too long
#18
pkozlows
closed
1 year ago
9
Replacing the nested four loops with np.einsum
#17
pkozlows
closed
1 year ago
28
implementing second quantization
#16
pkozlows
closed
1 year ago
15
Should I figure out the einstein some or use pauling?
#15
pkozlows
closed
1 year ago
4
what to do next after getting a correct hf e?
#14
pkozlows
closed
1 year ago
1
error in 2 electron mel of HF Energy
#13
pkozlows
closed
1 year ago
26
How to condense a mat using np
#12
pkozlows
closed
1 year ago
1
Error in HF energy
#11
pkozlows
closed
1 year ago
25
how to generate the fci matrix?
#10
pkozlows
closed
1 year ago
29
Accessing the given integrals
#9
pkozlows
closed
1 year ago
8
testing
#8
pkozlows
closed
1 year ago
3
Implementation of second quantization
#7
pkozlows
closed
1 year ago
5
Trying to figure out the phase factor when I put to determinants in maximum coincidence
#6
pkozlows
closed
1 year ago
6
how to generate all unique pair of dets for comparison
#5
pkozlows
closed
1 year ago
1
Code unrelated questions
#4
pkozlows
closed
1 year ago
4
Need to think of algorithm to generate all unique cofigs
#3
pkozlows
closed
1 year ago
4
> Then, I assume there would be a lot of different doubles, ...
#2
pkozlows
closed
1 year ago
15
Regarding the first question set
#1
Walter-Feng
closed
1 year ago
13