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Searched refs:dE_dq2 (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmol_force.F495 dE_dq1, dE_dq2, dE_dq3 local
548 dE_dq2(1) = (t43(2)*t41(3) - t41(2)*t43(3))
549 dE_dq2(2) = (-t43(1)*t41(3) + t41(1)*t43(3))
550 dE_dq2(3) = (t43(1)*t41(2) - t41(1)*t43(2))
563 dD_dq2 = (2.0_dp*E*dE_dq2 - D*dC_dq2)/C
577 gt2 = -SIGN(1.0_dp, phi)/SQRT(C)*dE_dq2
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmol_force.F495 dE_dq1, dE_dq2, dE_dq3 local
548 dE_dq2(1) = (t43(2)*t41(3) - t41(2)*t43(3))
549 dE_dq2(2) = (-t43(1)*t41(3) + t41(1)*t43(3))
550 dE_dq2(3) = (t43(1)*t41(2) - t41(1)*t43(2))
563 dD_dq2 = (2.0_dp*E*dE_dq2 - D*dC_dq2)/C
577 gt2 = -SIGN(1.0_dp, phi)/SQRT(C)*dE_dq2