Thread-private reusable cache for one atom-pair transformation.
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integer | maxlj = 0 |
| | Maximum angular momentum on atom j.
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integer | maxli = 0 |
| | Maximum angular momentum on atom i.
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integer | dimj = 1 |
| | Dimension of the block on atom j.
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integer | dimi = 1 |
| | Dimension of the block on atom i.
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real(wp), dimension(max_diat_dim, max_diat_dim) | rot = 0.0_wp |
| | Ordinary rotation matrix used away from the z-axis singularity and for the x and z component at the z-axis singularity.
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real(wp), dimension(max_diat_dim, max_diat_dim) | rot_ylim = 0.0_wp |
| | Alternative y-direction limiting rotation at vec || z.
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real(wp), dimension(max_diat_dim, max_diat_dim, 3) | drot = 0.0_wp |
| | Derivatives of the rotation matrix.
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real(wp), dimension(max_diat_dim, max_diat_dim) | tmpprod = 0.0_wp |
| | General temporary multiplication intermediate.
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real(wp), dimension(max_diat_dim, max_diat_dim) | diat_overlap = 0.0_wp |
| | Overlap matrix tranformed to the diatomic frame with optional scaling.
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real(wp), dimension(max_diat_dim, max_diat_dim) | diat_deriv = 0.0_wp |
| | Temporary storage for derivatives in the diatomic frame.
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Thread-private reusable cache for one atom-pair transformation.
The documentation for this type was generated from the following file:
1.17.0