Searched refs:r0_34 (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | constraint_4x6.F | 393 r0_34(:) = pos(:, index_c) - pos(:, index_d) 465 lg4x6(iconst)%r0_34 = r0_34 480 r0_34 = lg4x6(iconst)%r0_34 530 - dtsqby2*dtsqby2*DOTPROD_3D(vec, vec) - DOTPROD_3D(r0_34, r0_34) 657 r0_34(:) = pos(:, index_c) - pos(:, index_d) 726 amat(6, 2) = -imass3*DOTPROD_3D(r0_34, f_roll2) 727 amat(6, 3) = imass4*DOTPROD_3D(r0_34, f_roll3) 729 amat(6, 5) = imass4*DOTPROD_3D(r0_34, f_roll5) 737 lg4x6(iconst)%r0_34 = r0_34 758 r0_34 = lg4x6(iconst)%r0_34 [all …]
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H A D | restraint.F | 520 REAL(KIND=dp), DIMENSION(3) :: r0_12, r0_13, r0_14, r0_23, r0_24, r0_34 local 533 r0_34(:) = particle_set(index_c)%r - particle_set(index_d)%r 540 rcd = SQRT(DOT_PRODUCT(r0_34, r0_34)) 555 … force(:, index_c) = force(:, index_c) - 2.0_dp*k*(-r0_13/rac*tac - r0_23/rbc*tbc + r0_34/rcd*tcd) 556 … force(:, index_d) = force(:, index_d) - 2.0_dp*k*(-r0_14/rad*tad - r0_24/rbd*tbd - r0_34/rcd*tcd)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | constraint_4x6.F | 393 r0_34(:) = pos(:, index_c) - pos(:, index_d) 465 lg4x6(iconst)%r0_34 = r0_34 480 r0_34 = lg4x6(iconst)%r0_34 530 - dtsqby2*dtsqby2*DOTPROD_3D(vec, vec) - DOTPROD_3D(r0_34, r0_34) 657 r0_34(:) = pos(:, index_c) - pos(:, index_d) 726 amat(6, 2) = -imass3*DOTPROD_3D(r0_34, f_roll2) 727 amat(6, 3) = imass4*DOTPROD_3D(r0_34, f_roll3) 729 amat(6, 5) = imass4*DOTPROD_3D(r0_34, f_roll5) 737 lg4x6(iconst)%r0_34 = r0_34 758 r0_34 = lg4x6(iconst)%r0_34 [all …]
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H A D | restraint.F | 520 REAL(KIND=dp), DIMENSION(3) :: r0_12, r0_13, r0_14, r0_23, r0_24, r0_34 local 533 r0_34(:) = particle_set(index_c)%r - particle_set(index_d)%r 540 rcd = SQRT(DOT_PRODUCT(r0_34, r0_34)) 555 … force(:, index_c) = force(:, index_c) - 2.0_dp*k*(-r0_13/rac*tac - r0_23/rbc*tbc + r0_34/rcd*tcd) 556 … force(:, index_d) = force(:, index_d) - 2.0_dp*k*(-r0_14/rad*tad - r0_24/rbd*tbd - r0_34/rcd*tcd)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | molecule_types.F | 65 r0_12, r0_13, r0_14, r0_23, r0_24, r0_34 component
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | molecule_types.F | 65 r0_12, r0_13, r0_14, r0_23, r0_24, r0_34 component
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