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(git:b77b4be)
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(git:b77b4be)
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Calculate the MM potential by collocating the primitive Gaussian functions (pgf) More...
Functions/Subroutines | |
| subroutine, public | collocate_gf_rspace_nopbc (zetp, rp, scale, w, pwgrid, cube_info, eps_mm_rspace, xdat, ydat, zdat, bo2, n_rep_real, mm_cell) |
| Main driver to collocate gaussian functions on grid without using periodic boundary conditions (NoPBC) | |
| subroutine, public | integrate_gf_rspace_nopbc (zetp, rp, scale, w, pwgrid, cube_info, eps_mm_rspace, xdat, ydat, zdat, bo, force, n_rep_real, mm_cell) |
| Main driver to integrate gaussian functions on a grid function without using periodic boundary conditions (NoPBC) Computes Forces. | |
Calculate the MM potential by collocating the primitive Gaussian functions (pgf)
| subroutine, public mm_collocate_potential::collocate_gf_rspace_nopbc | ( | real(kind=dp), intent(in) | zetp, |
| real(kind=dp), dimension(3), intent(in) | rp, | ||
| real(kind=dp), intent(in) | scale, | ||
| real(kind=dp), intent(in) | w, | ||
| type(pw_r3d_rs_type), intent(in) | pwgrid, | ||
| type(cube_info_type), intent(in) | cube_info, | ||
| real(kind=dp), intent(in) | eps_mm_rspace, | ||
| real(kind=dp), dimension(:), pointer | xdat, | ||
| real(kind=dp), dimension(:), pointer | ydat, | ||
| real(kind=dp), dimension(:), pointer | zdat, | ||
| integer, dimension(2, 3), intent(in) | bo2, | ||
| integer, dimension(3), intent(in) | n_rep_real, | ||
| type(cell_type), pointer | mm_cell | ||
| ) |
Main driver to collocate gaussian functions on grid without using periodic boundary conditions (NoPBC)
| zetp | ... |
| rp | ... |
| scale | ... |
| W | ... |
| pwgrid | ... |
| cube_info | ... |
| eps_mm_rspace | ... |
| xdat | ... |
| ydat | ... |
| zdat | ... |
| bo2 | ... |
| n_rep_real | ... |
| mm_cell | ... |
Definition at line 171 of file mm_collocate_potential.F.
| subroutine, public mm_collocate_potential::integrate_gf_rspace_nopbc | ( | real(kind=dp), intent(in) | zetp, |
| real(kind=dp), dimension(3), intent(in) | rp, | ||
| real(kind=dp), intent(in) | scale, | ||
| real(kind=dp), intent(in) | w, | ||
| type(pw_r3d_rs_type), intent(in) | pwgrid, | ||
| type(cube_info_type), intent(in) | cube_info, | ||
| real(kind=dp), intent(in) | eps_mm_rspace, | ||
| real(kind=dp), dimension(2, bo(1, 1):bo(2, 1)) | xdat, | ||
| real(kind=dp), dimension(2, bo(1, 2):bo(2, 2)) | ydat, | ||
| real(kind=dp), dimension(2, bo(1, 3):bo(2, 3)) | zdat, | ||
| integer, dimension(2, 3), intent(in) | bo, | ||
| real(kind=dp), dimension(3), intent(out) | force, | ||
| integer, dimension(3), intent(in) | n_rep_real, | ||
| type(cell_type), pointer | mm_cell | ||
| ) |
Main driver to integrate gaussian functions on a grid function without using periodic boundary conditions (NoPBC) Computes Forces.
| zetp | ... |
| rp | ... |
| scale | ... |
| W | ... |
| pwgrid | ... |
| cube_info | ... |
| eps_mm_rspace | ... |
| xdat | ... |
| ydat | ... |
| zdat | ... |
| bo | ... |
| force | ... |
| n_rep_real | ... |
| mm_cell | ... |
Definition at line 294 of file mm_collocate_potential.F.
1.9.8