Fix LiH x-point bug. #272
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Fix LiH x-point bug. #272
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This bug affects non-supercell calculations on non-gamma twists using real valued orbitals with the real code.
It affects both VMC and DMC but VMC short tests didn't complain due to small statistics and large error bar.
Now all the LiH DMC tests pass.
Some validation VMC runs
Each CPU run generates 3276800000 samples.
Each GPU run generates 409600000 samples.
LocalEnergy Variance ratio
arb-cpu-cplx/hf_vmc_LiH-arb series 0 -8.383875 +/- 0.000051 1.600102 +/- 0.007014 0.1909
arb-gpu-cplx/hf_vmc_LiH-arb series 0 -8.383593 +/- 0.000146 1.594170 +/- 0.011175 0.1902
gamma-cpu-cplx/hf_vmc_LiH-gamma series 0 -8.481005 +/- 0.000050 1.623379 +/- 0.006308 0.1914
gamma-cpu-real/hf_vmc_LiH-gamma series 0 -8.481042 +/- 0.000051 1.620302 +/- 0.005031 0.1910
gamma-gpu-cplx/hf_vmc_LiH-gamma series 0 -8.480816 +/- 0.000139 1.619718 +/- 0.014977 0.1910
gamma-gpu-real/hf_vmc_LiH-gamma series 0 -8.480948 +/- 0.000150 1.716451 +/- 0.097850 0.2024
x-cpu-cplx/hf_vmc_LiH-x series 0 -8.240201 +/- 0.000047 1.559897 +/- 0.003813 0.1893
x-cpu-real/hf_vmc_LiH-x series 0 -8.240103 +/- 0.000045 1.583906 +/- 0.016596 0.1922
x-gpu-cplx/hf_vmc_LiH-x series 0 -8.240127 +/- 0.000140 1.555000 +/- 0.006831 0.1887
x-gpu-real/hf_vmc_LiH-x series 0 -8.240113 +/- 0.000135 1.569071 +/- 0.012415 0.1904
arb-cpu-cplx/hf_vmc_LiH-arb series 0 Kinetic = 7.420353 +/- 0.000521
arb-gpu-cplx/hf_vmc_LiH-arb series 0 Kinetic = 7.420494 +/- 0.001682
gamma-cpu-cplx/hf_vmc_LiH-gamma series 0 Kinetic = 7.414736 +/- 0.000562
gamma-cpu-real/hf_vmc_LiH-gamma series 0 Kinetic = 7.414941 +/- 0.000504
gamma-gpu-cplx/hf_vmc_LiH-gamma series 0 Kinetic = 7.411374 +/- 0.001602
gamma-gpu-real/hf_vmc_LiH-gamma series 0 Kinetic = 7.414454 +/- 0.001474
x-cpu-cplx/hf_vmc_LiH-x series 0 Kinetic = 7.377165 +/- 0.000504
x-cpu-real/hf_vmc_LiH-x series 0 Kinetic = 7.377636 +/- 0.000509
x-gpu-cplx/hf_vmc_LiH-x series 0 Kinetic = 7.375528 +/- 0.001621
x-gpu-real/hf_vmc_LiH-x series 0 Kinetic = 7.376071 +/- 0.001520
arb-cpu-cplx/hf_vmc_LiH-arb series 0 LocalECP = -11.615491 +/- 0.000560
arb-gpu-cplx/hf_vmc_LiH-arb series 0 LocalECP = -11.615429 +/- 0.001819
gamma-cpu-cplx/hf_vmc_LiH-gamma series 0 LocalECP = -11.719009 +/- 0.000607
gamma-cpu-real/hf_vmc_LiH-gamma series 0 LocalECP = -11.719251 +/- 0.000544
gamma-gpu-cplx/hf_vmc_LiH-gamma series 0 LocalECP = -11.715358 +/- 0.001729
gamma-gpu-real/hf_vmc_LiH-gamma series 0 LocalECP = -11.718657 +/- 0.001584
x-cpu-cplx/hf_vmc_LiH-x series 0 LocalECP = -11.414297 +/- 0.000541
x-cpu-real/hf_vmc_LiH-x series 0 LocalECP = -11.414749 +/- 0.000546
x-gpu-cplx/hf_vmc_LiH-x series 0 LocalECP = -11.412509 +/- 0.001736
x-gpu-real/hf_vmc_LiH-x series 0 LocalECP = -11.413091 +/- 0.001628
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Can one of the maintainers verify this patch? |
1 similar comment
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Can one of the maintainers verify this patch? |
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@prckent please also update release note upon the validation of this fix. |
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Okay to test
…On Jun 18, 2017 10:59 AM, "Ye Luo" ***@***.***> wrote:
@prckent <https://github.com/prckent> please also update release note
upon the validation of this fix.
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ok to test |
prckent
requested changes
Jun 18, 2017
prckent
approved these changes
Jun 19, 2017
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This bug affects non-supercell calculations on non-gamma twists using real valued orbitals with the real code but does not affect the complex code.
Related to part of the short-LiH-x issue #219 @prckent reported.
It affects both VMC and DMC but VMC short tests didn't complain due to small statistics and large error bar.
Now all the LiH DMC tests pass.
Some validation VMC runs
Each CPU run generates 3276800000 samples.
Each GPU run generates 409600000 samples.
arb-cpu-cplx/hf_vmc_LiH-arb series 0 -8.383875 +/- 0.000051 1.600102 +/- 0.007014 0.1909
arb-gpu-cplx/hf_vmc_LiH-arb series 0 -8.383593 +/- 0.000146 1.594170 +/- 0.011175 0.1902
gamma-cpu-cplx/hf_vmc_LiH-gamma series 0 -8.481005 +/- 0.000050 1.623379 +/- 0.006308 0.1914
gamma-cpu-real/hf_vmc_LiH-gamma series 0 -8.481042 +/- 0.000051 1.620302 +/- 0.005031 0.1910
gamma-gpu-cplx/hf_vmc_LiH-gamma series 0 -8.480816 +/- 0.000139 1.619718 +/- 0.014977 0.1910
gamma-gpu-real/hf_vmc_LiH-gamma series 0 -8.480948 +/- 0.000150 1.716451 +/- 0.097850 0.2024
x-cpu-cplx/hf_vmc_LiH-x series 0 -8.240201 +/- 0.000047 1.559897 +/- 0.003813 0.1893
x-cpu-real/hf_vmc_LiH-x series 0 -8.240103 +/- 0.000045 1.583906 +/- 0.016596 0.1922
x-gpu-cplx/hf_vmc_LiH-x series 0 -8.240127 +/- 0.000140 1.555000 +/- 0.006831 0.1887
x-gpu-real/hf_vmc_LiH-x series 0 -8.240113 +/- 0.000135 1.569071 +/- 0.012415 0.1904
arb-cpu-cplx/hf_vmc_LiH-arb series 0 Kinetic = 7.420353 +/- 0.000521
arb-gpu-cplx/hf_vmc_LiH-arb series 0 Kinetic = 7.420494 +/- 0.001682
gamma-cpu-cplx/hf_vmc_LiH-gamma series 0 Kinetic = 7.414736 +/- 0.000562
gamma-cpu-real/hf_vmc_LiH-gamma series 0 Kinetic = 7.414941 +/- 0.000504
gamma-gpu-cplx/hf_vmc_LiH-gamma series 0 Kinetic = 7.411374 +/- 0.001602
gamma-gpu-real/hf_vmc_LiH-gamma series 0 Kinetic = 7.414454 +/- 0.001474
x-cpu-cplx/hf_vmc_LiH-x series 0 Kinetic = 7.377165 +/- 0.000504
x-cpu-real/hf_vmc_LiH-x series 0 Kinetic = 7.377636 +/- 0.000509
x-gpu-cplx/hf_vmc_LiH-x series 0 Kinetic = 7.375528 +/- 0.001621
x-gpu-real/hf_vmc_LiH-x series 0 Kinetic = 7.376071 +/- 0.001520
arb-cpu-cplx/hf_vmc_LiH-arb series 0 LocalECP = -11.615491 +/- 0.000560
arb-gpu-cplx/hf_vmc_LiH-arb series 0 LocalECP = -11.615429 +/- 0.001819
gamma-cpu-cplx/hf_vmc_LiH-gamma series 0 LocalECP = -11.719009 +/- 0.000607
gamma-cpu-real/hf_vmc_LiH-gamma series 0 LocalECP = -11.719251 +/- 0.000544
gamma-gpu-cplx/hf_vmc_LiH-gamma series 0 LocalECP = -11.715358 +/- 0.001729
gamma-gpu-real/hf_vmc_LiH-gamma series 0 LocalECP = -11.718657 +/- 0.001584
x-cpu-cplx/hf_vmc_LiH-x series 0 LocalECP = -11.414297 +/- 0.000541
x-cpu-real/hf_vmc_LiH-x series 0 LocalECP = -11.414749 +/- 0.000546
x-gpu-cplx/hf_vmc_LiH-x series 0 LocalECP = -11.412509 +/- 0.001736
x-gpu-real/hf_vmc_LiH-x series 0 LocalECP = -11.413091 +/- 0.001628