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Fix: Value error of vdrpre in DeePKS. #6476

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merged 2 commits into from
Sep 3, 2025
Merged

Fix: Value error of vdrpre in DeePKS. #6476

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b4f1e1b
Fix numerical error in DeePKS vdrpre.
ErjieWu Sep 3, 2025
aab1df1
Add a notice for deepks_v_delta.
ErjieWu Sep 3, 2025
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2 changes: 1 addition & 1 deletion docs/advanced/input_files/input-main.md
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Expand Up @@ -2258,7 +2258,7 @@ Warning: this function is not robust enough for the current version. Please try

- **Type**: int
- **Availability**: Numerical atomic orbital basis
- **Description**: Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When `deepks_out_labels` is true and `deepks_v_delta` > 0 (k space), ABACUS will output `deepks_hbase.npy`, `deepks_vdelta.npy` and `deepks_htot.npy`(htot=hbase+vdelta). When `deepks_out_labels` is true and `deepks_v_delta` < 0 (real space), ABACUS will output `deepks_hrtot.csr`, `deepks_hrdelta.csr`. Some more files output for different settings.
- **Description**: Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When `deepks_out_labels` is true and `deepks_v_delta` > 0 (k space), ABACUS will output `deepks_hbase.npy`, `deepks_vdelta.npy` and `deepks_htot.npy`(htot=hbase+vdelta). When `deepks_out_labels` is true and `deepks_v_delta` < 0 (real space), ABACUS will output `deepks_hrtot.csr`, `deepks_hrdelta.csr`. Some more files output for different settings. *NOTICE: To match the unit Normally used in DeePKS, the unit of Hamiltonian in k space is Hartree. However, currently in R space the unit is still Ry.*
- `deepks_v_delta` = 1: `deepks_vdpre.npy`, which is used to calculate V_delta during DeePKS training.
- `deepks_v_delta` = 2: `deepks_phialpha.npy` and `deepks_gevdm.npy`, which can be used to calculate `deepks_vdpre.npy`. A recommanded method for memory saving.
- `deepks_v_delta` = -1: `deepks_vdrpre.npy`, which is used to calculate V_delta_R during DeePKS training.
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2 changes: 1 addition & 1 deletion source/source_lcao/module_deepks/deepks_vdrpre.cpp
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Expand Up @@ -153,7 +153,7 @@ void DeePKS_domain::cal_vdr_precalc(const int nlocal,
hamilt::BaseMatrix<double>* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1);
hamilt::BaseMatrix<double>* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2);
assert(overlap_1->get_col_size() == overlap_2->get_col_size());
ModuleBase::Vector3<int> dR = dR1 - dR2;
ModuleBase::Vector3<int> dR = dR2 - dR1;
int iRx = DeePKS_domain::mapping_R(dR.x);
int iRy = DeePKS_domain::mapping_R(dR.y);
int iRz = DeePKS_domain::mapping_R(dR.z);
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