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4 changes: 2 additions & 2 deletions docs/advanced/input_files/input-main.md
Original file line number Diff line number Diff line change
Expand Up @@ -4374,8 +4374,8 @@
- **Type**: Integer
- **Description**: Controls the current-density output method for LCAO RT-TDDFT.
- 0: Do not output current.
- 1: Explicitly construct the velocity operator from the momentum, vector-potential, and KB nonlocal-pseudopotential terms using two-center integral / spherical grid integral: $$\hat{v}_{\alpha}=-\mathrm{i}\nabla_{\alpha}+A_{\alpha}(t)+\mathrm{i}\left[\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}},r_{\alpha}\right],$$ where $\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}}=\mathrm{e}^{-\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}\hat{V}_{\mathrm{NL}}^{\mathrm{KB}}\mathrm{e}^{\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}$. $\boldsymbol{A}(t)$ is nonzero only for the velocity gauge (td_stype=1); otherwise $\boldsymbol{A}(t)=0$. Other nonlocal Hamiltonian terms (e.g., EXX) are not included explicitly.
- 2: Use the full Hamiltonian to construct the generalized velocity matrix in a nonorthogonal NAO basis: $$\widetilde{v}_{\alpha}=\partial_{\alpha}H+\mathrm{i}HS^{-1}\mathcal{R}_{\alpha}-\mathrm{i}\mathcal{R}_{\alpha}S^{-1}H-HS^{-1}\partial_{\alpha}S.$$ This includes all contributions available in the real-space Hamiltonian matrix when enabled. This method is more general but more expensive.
- 1: Explicitly construct the velocity operator from the momentum, vector-potential, and KB nonlocal-pseudopotential terms using two-center integral / spherical grid integral: $\hat{v}_{\alpha}=-\mathrm{i}\nabla_{\alpha}+A_{\alpha}(t)+\mathrm{i}\left[\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}},r_{\alpha}\right]$, where $\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}}=\mathrm{e}^{-\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}\hat{V}_{\mathrm{NL}}^{\mathrm{KB}}\mathrm{e}^{\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}$. $\boldsymbol{A}(t)$ is nonzero only for the velocity gauge (td_stype=1); otherwise $\boldsymbol{A}(t)=0$. Other nonlocal Hamiltonian terms (e.g., EXX) are not included explicitly.
- 2: Use the full Hamiltonian to construct the generalized velocity matrix in a nonorthogonal NAO basis: $\widetilde{v}_{\alpha}=\partial_{\alpha}H+\mathrm{i}HS^{-1}\mathcal{R}_{\alpha}-\mathrm{i}\mathcal{R}_{\alpha}S^{-1}H-HS^{-1}\partial_{\alpha}S$. This includes all contributions available in the real-space Hamiltonian matrix when enabled. This method is more general but more expensive.
- **Default**: 0

### out_current_k
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4 changes: 2 additions & 2 deletions docs/parameters.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -3470,8 +3470,8 @@ parameters:
description: |
Controls the current-density output method for LCAO RT-TDDFT.
* 0: Do not output current.
* 1: Explicitly construct the velocity operator from the momentum, vector-potential, and KB nonlocal-pseudopotential terms using two-center integral / spherical grid integral: $$\hat{v}_{\alpha}=-\mathrm{i}\nabla_{\alpha}+A_{\alpha}(t)+\mathrm{i}\left[\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}},r_{\alpha}\right],$$ where $\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}}=\mathrm{e}^{-\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}\hat{V}_{\mathrm{NL}}^{\mathrm{KB}}\mathrm{e}^{\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}$. $\boldsymbol{A}(t)$ is nonzero only for the velocity gauge (td_stype=1); otherwise $\boldsymbol{A}(t)=0$. Other nonlocal Hamiltonian terms (e.g., EXX) are not included explicitly.
* 2: Use the full Hamiltonian to construct the generalized velocity matrix in a nonorthogonal NAO basis: $$\widetilde{v}_{\alpha}=\partial_{\alpha}H+\mathrm{i}HS^{-1}\mathcal{R}_{\alpha}-\mathrm{i}\mathcal{R}_{\alpha}S^{-1}H-HS^{-1}\partial_{\alpha}S.$$ This includes all contributions available in the real-space Hamiltonian matrix when enabled. This method is more general but more expensive.
* 1: Explicitly construct the velocity operator from the momentum, vector-potential, and KB nonlocal-pseudopotential terms using two-center integral / spherical grid integral: $\hat{v}_{\alpha}=-\mathrm{i}\nabla_{\alpha}+A_{\alpha}(t)+\mathrm{i}\left[\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}},r_{\alpha}\right]$, where $\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}}=\mathrm{e}^{-\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}\hat{V}_{\mathrm{NL}}^{\mathrm{KB}}\mathrm{e}^{\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}$. $\boldsymbol{A}(t)$ is nonzero only for the velocity gauge (td_stype=1); otherwise $\boldsymbol{A}(t)=0$. Other nonlocal Hamiltonian terms (e.g., EXX) are not included explicitly.
* 2: Use the full Hamiltonian to construct the generalized velocity matrix in a nonorthogonal NAO basis: $\widetilde{v}_{\alpha}=\partial_{\alpha}H+\mathrm{i}HS^{-1}\mathcal{R}_{\alpha}-\mathrm{i}\mathcal{R}_{\alpha}S^{-1}H-HS^{-1}\partial_{\alpha}S$. This includes all contributions available in the real-space Hamiltonian matrix when enabled. This method is more general but more expensive.
default_value: "0"
unit: ""
availability: ""
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4 changes: 2 additions & 2 deletions source/source_io/module_parameter/read_input_item_output.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -1485,8 +1485,8 @@ In molecular dynamics calculations, the output frequency is controlled by out_fr
item.type = "Integer";
item.description = R"(Controls the current-density output method for LCAO RT-TDDFT.
* 0: Do not output current.
* 1: Explicitly construct the velocity operator from the momentum, vector-potential, and KB nonlocal-pseudopotential terms using two-center integral / spherical grid integral: $$\hat{v}_{\alpha}=-\mathrm{i}\nabla_{\alpha}+A_{\alpha}(t)+\mathrm{i}\left[\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}},r_{\alpha}\right],$$ where $\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}}=\mathrm{e}^{-\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}\hat{V}_{\mathrm{NL}}^{\mathrm{KB}}\mathrm{e}^{\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}$. $\boldsymbol{A}(t)$ is nonzero only for the velocity gauge (td_stype=1); otherwise $\boldsymbol{A}(t)=0$. Other nonlocal Hamiltonian terms (e.g., EXX) are not included explicitly.
* 2: Use the full Hamiltonian to construct the generalized velocity matrix in a nonorthogonal NAO basis: $$\widetilde{v}_{\alpha}=\partial_{\alpha}H+\mathrm{i}HS^{-1}\mathcal{R}_{\alpha}-\mathrm{i}\mathcal{R}_{\alpha}S^{-1}H-HS^{-1}\partial_{\alpha}S.$$ This includes all contributions available in the real-space Hamiltonian matrix when enabled. This method is more general but more expensive.)";
* 1: Explicitly construct the velocity operator from the momentum, vector-potential, and KB nonlocal-pseudopotential terms using two-center integral / spherical grid integral: $\hat{v}_{\alpha}=-\mathrm{i}\nabla_{\alpha}+A_{\alpha}(t)+\mathrm{i}\left[\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}},r_{\alpha}\right]$, where $\widetilde{V}_{\mathrm{NL}}^{\mathrm{KB}}=\mathrm{e}^{-\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}\hat{V}_{\mathrm{NL}}^{\mathrm{KB}}\mathrm{e}^{\mathrm{i}\boldsymbol{A}(t)\cdot\boldsymbol{r}}$. $\boldsymbol{A}(t)$ is nonzero only for the velocity gauge (td_stype=1); otherwise $\boldsymbol{A}(t)=0$. Other nonlocal Hamiltonian terms (e.g., EXX) are not included explicitly.
* 2: Use the full Hamiltonian to construct the generalized velocity matrix in a nonorthogonal NAO basis: $\widetilde{v}_{\alpha}=\partial_{\alpha}H+\mathrm{i}HS^{-1}\mathcal{R}_{\alpha}-\mathrm{i}\mathcal{R}_{\alpha}S^{-1}H-HS^{-1}\partial_{\alpha}S$. This includes all contributions available in the real-space Hamiltonian matrix when enabled. This method is more general but more expensive.)";
item.default_value = "0";
item.unit = "";
item.availability = "";
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