| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | cp_realspace_grid_cube.F | 53 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: particles_r local
61 ALLOCATE (particles_r(3, n))
64 particles_r(:, i) = my_particles%els(i)%r(:)
68 particles_z=particles_z, particles_r=particles_r, &
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| H A D | optimize_embedding_potential.F | 3458 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: particles_r local
3481 ALLOCATE (particles_r(3, n))
3484 particles_r(:, iat) = particles%els(iat)%r(:)
3492 r_pbc(:) = particles_r(:, iat) - center
3504 DEALLOCATE (particles_r)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | cp_realspace_grid_cube.F | 53 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: particles_r local
61 ALLOCATE (particles_r(3, n))
64 particles_r(:, i) = my_particles%els(i)%r(:)
68 particles_z=particles_z, particles_r=particles_r, &
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| H A D | optimize_embedding_potential.F | 3458 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: particles_r local
3481 ALLOCATE (particles_r(3, n))
3484 particles_r(:, iat) = particles%els(iat)%r(:)
3492 r_pbc(:) = particles_r(:, iat) - center
3504 DEALLOCATE (particles_r)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/ |
| H A D | realspace_grid_cube.F | 47 SUBROUTINE pw_to_cube(pw, unit_nr, title, particles_r, particles_z, stride, zero_tails, mpi_io) argument
52 OPTIONAL :: particles_r local
99 CPASSERT(PRESENT(particles_z) .EQV. PRESENT(particles_r))
102 CPASSERT(SIZE(particles_z) == SIZE(particles_r, dim=2))
122 WRITE (unit_nr, '(I5,4f12.6)') particles_z(iat), 0._dp, particles_r(:, iat)
210 …CALL pw_to_cube_parallel(pw, unit_nr, title, particles_r, particles_z, my_stride, my_zero_tails, m…
617 …SUBROUTINE pw_to_cube_parallel(grid, unit_nr, title, particles_r, particles_z, stride, zero_tails,… argument
624 OPTIONAL :: particles_r local
701 CPASSERT(PRESENT(particles_z) .EQV. PRESENT(particles_r))
704 CPASSERT(SIZE(particles_z) == SIZE(particles_r, dim=2))
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/pw/ |
| H A D | realspace_grid_cube.F | 47 SUBROUTINE pw_to_cube(pw, unit_nr, title, particles_r, particles_z, stride, zero_tails, mpi_io) argument
52 OPTIONAL :: particles_r local
99 CPASSERT(PRESENT(particles_z) .EQV. PRESENT(particles_r))
102 CPASSERT(SIZE(particles_z) == SIZE(particles_r, dim=2))
122 WRITE (unit_nr, '(I5,4f12.6)') particles_z(iat), 0._dp, particles_r(:, iat)
210 …CALL pw_to_cube_parallel(pw, unit_nr, title, particles_r, particles_z, my_stride, my_zero_tails, m…
617 …SUBROUTINE pw_to_cube_parallel(grid, unit_nr, title, particles_r, particles_z, stride, zero_tails,… argument
624 OPTIONAL :: particles_r local
701 CPASSERT(PRESENT(particles_z) .EQV. PRESENT(particles_r))
704 CPASSERT(SIZE(particles_z) == SIZE(particles_r, dim=2))
[all …]
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