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Perf: change default pw_seed=0 #5179

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merged 5 commits into from
Sep 27, 2024
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WHUweiqingzhou
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@WHUweiqingzhou WHUweiqingzhou commented Sep 26, 2024

Fix #5143

The list of Changes

  1. The default value pw_seed=0
  2. Since pw_seed determines the way to make the initial guess of Psi, different pw_seed may result in different results if scf_thr is not low enough. I fix pw_seed=1 in these 26 cases:
"101_PW_15_pseudopots_LibxcLDA"
"101_PW_lps6_pseudopots"
"101_PW_upf100_uspp_Fe"
"101_PW_upf100_Rappe_Fe"
"101_PW_upf201_uspp_Fe"
"101_PW_GTH_CF_CS_Si"
"103_PW_15_CS_CF"
"103_PW_15_CS_CF_bspline"
"103_PW_OU_CS_CF"
"104_PW_FM_magnetic"
"107_PW_outWfcPw"
"107_PW_outWfcR"
"110_PW_SY"
"112_PW_dipole"
"112_PW_efield"
"113_PW_gatefield"
"114_PW_BD_15"
"115_PW_sol_H2O"
"116_PW_scan_Si2"
"118_PW_CHG_BINARY"
"120_PW_KP_MD_MSST"
"127_PW_15_PK_AF"
"140_PW_15_SO"
"801_PW_LT_sc"
"107_PW_OB_outputbands"
"107_PW_W90"

@kirk0830
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remember you should add pw_seed 1 for almost all integrated tests, lol

@mohanchen mohanchen added the Performance Issues related to fail running ABACUS label Sep 27, 2024
@mohanchen mohanchen merged commit 22964f0 into deepmodeling:develop Sep 27, 2024
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@WHUweiqingzhou WHUweiqingzhou deleted the pw_seed branch September 29, 2024 02:22
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SCF is faster when set pw_seed=0
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