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Copy file name to clipboardExpand all lines: docs/advanced/acceleration/cuda.md
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@@ -44,7 +44,7 @@ The ABACUS program will automatically determine whether the current ELPA support
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## Run with the GPU support by editing the INPUT script:
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In `INPUT` file we need to set the input parameter [device](../input_files/input-main.md#device) to `gpu`. If this parameter is not set, ABACUS will try to determine if there are available GPUs.
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- Set `ks_solver`: For the PW basis, CG, BPCGand Davidson methods are supported on GPU; set the input parameter [ks_solver](../input_files/input-main.md#ks_solver) to `cg`, `bpcg`or `dav`. For the LCAO basis, `cusolver`, `cusolvermp` and `elpa`is supported on GPU.
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- Set `ks_solver`: For the PW basis, CG, BPCG, Davidson, and Davidson subspace methods are supported on GPU; set the input parameter [ks_solver](../input_files/input-main.md#ks_solver) to `cg`, `bpcg`, `dav`, or `dav_subspace`. For the LCAO basis, `cusolver`, `cusolvermp`, and `elpa`are supported on GPU.
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-**single-card**: ABACUS allows for single-GPU acceleration. You can run ABACUS without any MPI process by command `abacus`, and `ks_solver cusolver` is recommended for the LCAO basis. *note: avoid using `mpirun -n 1 abacus`*.
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-**multi-cards**: ABACUS allows for multi-GPU acceleration. If you have multiple GPU cards, you can run ABACUS with several MPI processes, and each process will utilize one GPU card. For example, the command `mpirun -n 2 abacus` will by default launch two GPUs for computation. If you only have one card, this command will only start one GPU. *note: the number of MPI processes SHOULD be equal to the number of GPU cards, unless you are using MPS in your computer.*
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LCAO basis:
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- Unless there is a specific reason, avoid using multiple GPUs, as it can be slower than using a single GPU. This is because the generalized eigenvalue solution of the LCAO basis set will incur additional communication overhead when calculated on multiple cards. When the memory limit of a GPU card makes it insufficient to complete the task, it is recommended to use multiple cards for calculation.
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- When using elpa on GPUs, some ELPA internal logs will be output.
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- When using elpa on GPUs, some ELPA internal logs will be output.
Copy file name to clipboardExpand all lines: docs/advanced/elec_properties/wfc.md
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## Wave Function in G-Space
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To output wave functions in G-space, add one of the following keywords to the `INPUT` file while performing SCF calculation:
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-**PW basis**: Set [`out_wfc_pw`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-pw) to `1`. Output file format: `wfs[spin]k[kpoint]_pw.txt`, where `[spin]` is the spin channel index, and `[kpoint]` the k-point index.
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For `basis_type=pw` and `esolver_type=ksdft`, [`out_wfc_pw`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-pw) controls the output of plane-wave Kohn-Sham coefficients:
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-**LCAO basis**: Set [`out_wfc_lcao`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-lcao) to `1`.
The files are stored in `OUT.${suffix}/`. Their pattern is `wfk{k}[s{spin}][g{geometry step}][e{electronic iteration}]_pw.txt` for `out_wfc_pw=1` and `wfk{k}[s{spin}][g{geometry step}][e{electronic iteration}]_pw.dat` for `out_wfc_pw=2`. The `s*` label is omitted for `nspin=1`, is `s1` or `s2` for `nspin=2`, and is `s4` for `nspin=4`. All PW files include the `k*` label, including Gamma-only calculations.
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With `out_freq_ion=0`, files are written only when the electronic calculation converges or reaches `scf_nmax`, and the names contain neither `g*` nor `e*`. During structural relaxation or molecular dynamics, each later ionic step overwrites the same files. With `out_freq_ion>0`, output is restricted to the ionic steps selected by `out_freq_ion` and occurs at multiples of `out_freq_elec`, at convergence, or at `scf_nmax`; both `g*` and `e*` are included in the file names. A static `calculation=scf` or `calculation=nscf` run also receives `g1e*` indices when `out_freq_ion>0`.
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The normal [`init_wfc=file`](../scf/initialization.md#wave-function) path reads only unindexed binary `wf*_pw.dat` files from `read_file_dir`. Generate directly reusable files with `out_wfc_pw=2` and normally `out_freq_ion=0`. Text `wf*_pw.txt` files and files containing `g*` or `e*` indices are not matched automatically.
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For `basis_type=lcao`, set [`out_wfc_lcao=1`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-lcao). Multi-k calculations generate `wfs{spin}k{k-point}_nao.txt`, while Gamma-only calculations generate `wfs{spin}_nao.txt`.
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## Wave Function in Real Space
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One can also choose to output real-space wave functions with the keyword [`out_wfc_norm`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-norm) or [`out_wfc_re_im`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-re-im).
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Notice: When the [`basis_type`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#basis-type) is `lcao`, only `get_wf`[`calculation`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#calculation) is effective. An example is [examples/11_wfc/lcao_ienvelope_Si2](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/11_wfc/lcao_ienvelope_Si2).
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Notice: When the [`basis_type`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#basis-type) is `lcao`, only `get_wf`[`calculation`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#calculation) is effective. An example is [examples/11_wfc/lcao_ienvelope_Si2](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/11_wfc/lcao_ienvelope_Si2).
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