|
|
integer | iprint |
| | Printing flag.
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| |
|
integer | lmax |
| | Max angular momentum of spherical harmonics basis.
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| |
|
integer | ngrid |
| | Desired number of Lebedev integration points.
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| |
|
real(wp) | conv |
| | Threshold for iterative solver.
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| |
|
real(wp) | eta |
| | Regularization parameters.
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| |
|
integer | nat |
| | Number of spheres/atoms.
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| |
|
integer | ncav |
| | Number of integration points on cavity's boundary.
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| |
|
integer | nylm |
| | Number of basis functions, i.e., spherical harmonics.
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| |
|
logical | grad |
| | Workspaces.
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| |
|
integer, dimension(:), allocatable | inl |
| |
|
integer, dimension(:), allocatable | nl |
| |
|
real(wp), dimension(:), allocatable | rvdw |
| |
|
real(wp), dimension(:, :), allocatable | xyz |
| |
|
real(wp), dimension(:, :), allocatable | ccav |
| |
|
real(wp), dimension(:), allocatable | w |
| |
|
real(wp), dimension(:, :), allocatable | grid |
| |
|
real(wp), dimension(:, :), allocatable | basis |
| |
|
real(wp), dimension(:), allocatable | fact |
| |
|
real(wp), dimension(:), allocatable | facl |
| |
|
real(wp), dimension(:), allocatable | facs |
| |
|
real(wp), dimension(:, :), allocatable | fi |
| |
|
real(wp), dimension(:, :), allocatable | ui |
| |
|
real(wp), dimension(:, :, :), allocatable | zi |
| |
1.11.0