Feature: force and stress can be calculated with PW code #4894
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… into pw_soc_force
mohanchen
reviewed
Aug 8, 2024
| { | ||
| const int ib2 = ib*2; | ||
| FPTYPE local_force[3] = {0, 0, 0}; | ||
| FPTYPE fac = d_wg[ik * wg_nc + ib] * 2.0 * tpiba; |
Collaborator
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ik * wg_nc can be calculated only once
| const int ib2 = ib * 2; | ||
| const int it = blockIdx.x % ntype; | ||
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| int iat = 0, sum = 0; |
| sum += atom_na[ii] * atom_nh[ii]; | ||
| } | ||
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| FPTYPE stress_var = 0, fac = d_wg[ik * wg_nc + ib] * 1.0, ekb_now = d_ekb[ik * wg_nc + ib]; |
kirk0830
reviewed
Aug 14, 2024
| sum += atom_na[ii] * atom_nh[ii]; | ||
| } | ||
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| FPTYPE stress_var = 0, fac = d_wg[ik * wg_nc + ib] * 1.0, ekb_now = d_ekb[ik * wg_nc + ib]; |
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Suggested change
| FPTYPE stress_var = 0, fac = d_wg[ik * wg_nc + ib] * 1.0, ekb_now = d_ekb[ik * wg_nc + ib]; | |
| FPTYPE stress_var = 0; | |
| FPTYPE fac = d_wg[ik * wg_nc + ib] * 1.0; | |
| FPTYPE ekb_now = d_ekb[ik * wg_nc + ib]; |
kirk0830
reviewed
Aug 14, 2024
| const int ib2 = ib * 2; | ||
| const int it = blockIdx.x % ntype; | ||
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| int iat = 0, sum = 0; |
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Suggested change
| int iat = 0, sum = 0; | |
| int iat = 0; | |
| int sum = 0; |
kirk0830
reviewed
Aug 14, 2024
| for (int ia = 0; ia < atom_na[it]; ia++) | ||
| { | ||
| for (int ii = threadIdx.x; ii < Nprojs * Nprojs; ii += blockDim.x) { | ||
| int ip1 = ii / Nprojs, ip2 = ii % Nprojs; |
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Suggested change
| int ip1 = ii / Nprojs, ip2 = ii % Nprojs; | |
| int ip1 = ii / Nprojs; | |
| int ip2 = ii % Nprojs; |
added 2 commits
August 26, 2024 16:17
Collaborator
Author
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It will be replaced by another PR for whole noncollinear spin and DFT+U feature for PW. |
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Reminder
Linked Issue
Fix #4890
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)