Searched refs:ds_dR_j (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_cdft_methods.F | 159 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cell_functions, ds_dR_i, ds_dR_j, & local
287 ALLOCATE (ds_dR_j(3))
418 ds_dR_j(:) = -0.5_dp*tmp_const*dmy_dR_j(:)
424 ds_dR_j(:) = ds_dR_j(:)*tmp_const
437 dP_i_dRj(:, iatom, jatom) = ds_dR_j(:)/tmp_const
450 dP_i_dRi(:, jatom) = dP_i_dRi(:, jatom) - ds_dR_j(:)/tmp_const
554 DEALLOCATE (ds_dR_j)
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| H A D | mixed_cdft_methods.F | 3563 ds_dR_j local
3624 ALLOCATE (ds_dR_j(3))
4002 ds_dR_j(:) = -0.5_dp*tmp_const*dmy_dR_j(:)
4006 ds_dR_j(:) = ds_dR_j(:)*tmp_const
4016 dP_i_dRj(:, iatom, jatom) = ds_dR_j(:)/tmp_const
4025 … dP_i_dRi(:, jatom) = dP_i_dRi(:, jatom) - ds_dR_j(:)/tmp_const
4225 DEALLOCATE (ds_dR_j)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_cdft_methods.F | 158 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cell_functions, ds_dR_i, ds_dR_j, & local
286 ALLOCATE (ds_dR_j(3))
417 ds_dR_j(:) = -0.5_dp*tmp_const*dmy_dR_j(:)
423 ds_dR_j(:) = ds_dR_j(:)*tmp_const
436 dP_i_dRj(:, iatom, jatom) = ds_dR_j(:)/tmp_const
449 dP_i_dRi(:, jatom) = dP_i_dRi(:, jatom) - ds_dR_j(:)/tmp_const
553 DEALLOCATE (ds_dR_j)
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| H A D | mixed_cdft_methods.F | 3555 ds_dR_j local
3616 ALLOCATE (ds_dR_j(3))
3994 ds_dR_j(:) = -0.5_dp*tmp_const*dmy_dR_j(:)
3998 ds_dR_j(:) = ds_dR_j(:)*tmp_const
4008 dP_i_dRj(:, iatom, jatom) = ds_dR_j(:)/tmp_const
4017 … dP_i_dRi(:, jatom) = dP_i_dRi(:, jatom) - ds_dR_j(:)/tmp_const
4217 DEALLOCATE (ds_dR_j)
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