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numerical (?) issues with multithreaded runs #57

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nmayhall-vt opened this issue Mar 22, 2021 · 1 comment
Open

numerical (?) issues with multithreaded runs #57

nmayhall-vt opened this issue Mar 22, 2021 · 1 comment
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@nmayhall-vt
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Running the same calculation with either -t1 or -tauto is giving small differences in even the first iteration when starting from single vectors from multiple roots

 ===================================================================
     Selected CI Iteration:    1 epsilon:   0.00100000
 ===================================================================
 Build Hamiltonian matrix with dimension:    25
  0.001247 seconds (15.92 k allocations: 326.172 KiB)
  Root       Energy           S2
     1 -18.32003824   0.00000000
     2 -17.65879673   1.99998754
     3 -17.65230384   1.99988141
     4 -17.65098494   0.00011089
 ===================================================================
     Selected CI Iteration:    1 epsilon:   0.00100000
 ===================================================================
 Build Hamiltonian matrix with dimension:    25
  0.001236 seconds (15.92 k allocations: 326.172 KiB)
  Root       Energy           S2
     1 -18.32003824   0.00000000
     2 -17.65881088   2.00000000
     3 -17.65231530   2.00000000
     4 -17.65101589   0.00000000

input file attached
test_matvec.txt

@nmayhall-vt nmayhall-vt added the bug Something isn't working label May 28, 2021
@nmayhall-vt
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This also exists for BST. The first inconsistency occurs during the matvec
image
It's probably an issue of the order that the sigma Tuckers are added. Maybe collect all and do 1 SVD on the super-wide matrices to find the span.

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