mirror of https://github.com/QMCPACK/qmcpack.git
46 lines
2.3 KiB
Plaintext
46 lines
2.3 KiB
Plaintext
These tests include short and long AFQMC runs for a two atom diamond
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primitive cell at the gamma point. Tests exist for both the Cholesky
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and ISDF/THC factorization of the integrals. For the Cholesky
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factorization there are tests for RHF, UHF and particle-hole
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multi-Slater determinant (PHMSD) trial wavefunctions. For the ISDF
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factorization a RHF trial wavefunction is used. The integrals and
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trial wavefunctions were generated using pyscf. The relevant scripts
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and files are available in tests/afqmc as these files are re-used for
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afqmc unit tests.
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Reference data from the high block count AFQMC runs is found below:
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EnergyEstim__num_real
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afqmc cholesky rhf -10.55201 +/- 0.00033
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afqmc cholesky uhf -10.55151 +/- 0.00031
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afqmc cholesky phmsd -10.55085 +/- 0.00026
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afqmc isdf rhf -10.33408 +/- 0.00043
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These values can also be found in qmc-ref/qmc_ref.qmca. The scalar.dat
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files were too large to include with qmcpack. The first 10 blocks were
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discarded from the reference scalar.dat files during analysis with the
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qmca script.
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Test input files were created by reducing the number of steps from the
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included reference by a factor of 10 for the "long" tests and by a
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further factor of 10 for the "short" tests.
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A reference value for the mean local energy was taken from the high
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block count reference run. Expected error bars for tests using
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single determinant trial wavefunctions were derived from the high
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block count data by multiplying the reference error bars by a factor
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of sqrt(10+1) and sqrt(100+1) for the long and short tests,
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respectively. The factor of +1 accounts for the error bar intrinsic
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to the high block count runs. Similarly for multi determinant case,
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the reference error bars were multiplied by a factor of sqrt(20+1) and
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sqrt(201+1) for the long and short tests. The tests were made half as
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long due to the additional overhead associated with running
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multi-determinant calculations.
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The target means and error bars for long and short tests are:
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refmean referr longerr shorterr
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afqmc cholesky rhf -10.55201 +/- 0.00033 0.00109 0.00332
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afqmc cholesky uhf -10.55151 +/- 0.00031 0.00103 0.00312
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afqmc cholesky phmsd -10.55085 +/- 0.00026 0.00119 0.00369
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afqmc isdf rhf -10.33408 +/- 0.00043 0.00143 0.00432
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