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revert 'periodic'
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trex.org
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trex.org
@ -328,7 +328,7 @@ power = [
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cutoff ~e_cut~ is the only input data relevant to plane waves.
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cutoff ~e_cut~ is the only input data relevant to plane waves.
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** Data definitions
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** Data definitions
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#+NAME: basis
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#+NAME: basis
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|-----------------+---------+---------------------+-----------------------------------------------------------------|
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|-----------------+---------+---------------------+-----------------------------------------------------------------|
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@ -885,7 +885,7 @@ prim_factor =
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whereas in electron repulsion integrals each Cholesky vector is
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whereas in electron repulsion integrals each Cholesky vector is
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expressed in a basis of a one-electron function
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expressed in a basis of a one-electron function
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$g_{ik}(\mathbf{r}_1) = \phi_i(\mathbf{r}_1) \phi_k(\mathbf{r}_1)$.
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$g_{ik}(\mathbf{r}_1) = \phi_i(\mathbf{r}_1) \phi_k(\mathbf{r}_1)$.
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#+NAME: rdm
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#+NAME: rdm
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|------------------------+----------------+----------------------------------------------+-----------------------------------------------------------------------|
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|------------------------+----------------+----------------------------------------------+-----------------------------------------------------------------------|
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@ -940,7 +940,7 @@ prim_factor =
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3 Lattice vectors to define a box containing the system, for example
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3 Lattice vectors to define a box containing the system, for example
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used in periodic calculations.
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used in periodic calculations.
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#+NAME: cell
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#+NAME: cell
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|----------+---------+------------+-----------------------|
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|----------+---------+------------+-----------------------|
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@ -965,11 +965,11 @@ prim_factor =
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A single $k$-point per TREXIO file can be stored. The $k$-point is
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A single $k$-point per TREXIO file can be stored. The $k$-point is
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defined in this group.
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defined in this group.
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#+NAME: pbc
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#+NAME: pbc
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|---------------+---------+------------+-------------------------|
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|---------------+---------+------------+-------------------------|
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| ~is_periodic~ | ~int~ | | ~1~: true or ~0~: false |
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| ~periodic~ | ~int~ | | ~1~: true or ~0~: false |
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| ~k_point~ | ~float~ | ~(3)~ | $k$-point sampling |
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| ~k_point~ | ~float~ | ~(3)~ | $k$-point sampling |
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#+CALL: json(data=pbc, title="pbc")
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#+CALL: json(data=pbc, title="pbc")
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