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(git:d077e66)
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(git:d077e66)
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Functions/Subroutines | |
| subroutine, public | mt2d_kernel_strain (g, special_dimension, slab_size, kernel, strain) |
| MT2D Coulomb kernel and its affine strain derivative in the periodic plane. | |
| subroutine, public | mtin_create_screen_fn (screen_function, pw_pool, method, alpha, special_dimension, slab_size, super_ref_pw_grid) |
| Initialize the Martyna && Tuckerman Poisson Solver. | |
Variables | |
| integer, parameter, public | mt2d = 1101 |
| integer, parameter, public | mt1d = 1102 |
| integer, parameter, public | mt0d = 1103 |
| subroutine, public mt_util::mt2d_kernel_strain | ( | real(kind=dp), dimension(3), intent(in) | g, |
| integer, intent(in) | special_dimension, | ||
| real(kind=dp), intent(in) | slab_size, | ||
| real(kind=dp), intent(out) | kernel, | ||
| real(kind=dp), dimension(3, 3), intent(out) | strain ) |
MT2D Coulomb kernel and its affine strain derivative in the periodic plane.
| g | Cartesian reciprocal vector, transformed by the inverse transpose of the strain. |
| special_dimension | Cartesian direction normal to the slab. |
| slab_size | Cell thickness in the nonperiodic direction, fixed for in-plane strain. |
| kernel | Reciprocal Coulomb kernel, including the existing MT2D G=0 convention. |
| strain | Kernel derivative with respect to in-plane affine strain. |
Definition at line 48 of file mt_util.F.
| subroutine, public mt_util::mtin_create_screen_fn | ( | type(pw_c1d_gs_type), pointer | screen_function, |
| type(pw_pool_type), pointer | pw_pool, | ||
| integer, intent(in) | method, | ||
| real(kind=dp), intent(in) | alpha, | ||
| integer, intent(in) | special_dimension, | ||
| real(kind=dp), intent(in) | slab_size, | ||
| type(pw_grid_type), pointer | super_ref_pw_grid ) |
1.15.0