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Searched refs:work_virial (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_libint_interface.F439 work_virial = 0.0_dp
496 … work_virial(j, k, m) = work_virial(j, k, m) + work_forces(j, k)*scoord(INT((k - 1)/3)*3 + m)
530 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
591 … work_virial(j, k, m) = work_virial(j, k, m) + work_forces(j, k)*scoord(INT((k - 1)/3)*3 + m)
625 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
720 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
814 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
908 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
1003 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
1098 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_libint_interface.F439 work_virial = 0.0_dp
496 … work_virial(j, k, m) = work_virial(j, k, m) + work_forces(j, k)*scoord(INT((k - 1)/3)*3 + m)
530 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
591 … work_virial(j, k, m) = work_virial(j, k, m) + work_forces(j, k)*scoord(INT((k - 1)/3)*3 + m)
625 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
720 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
814 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
908 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
1003 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
1098 … ABS(work_virial(i, n, 1)), ABS(work_virial(i, n, 2)), ABS(work_virial(i, n, 3)))
[all …]