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Searched refs:tmp_max_virial (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_libint_interface.F529 tmp_max_virial = MAX(tmp_max_virial, &
532 tmp_max_virial = tmp_max_virial*max_contraction
624 tmp_max_virial = MAX(tmp_max_virial, &
627 tmp_max_virial = tmp_max_virial*max_contraction
719 tmp_max_virial = MAX(tmp_max_virial, &
722 tmp_max_virial = tmp_max_virial*max_contraction
813 tmp_max_virial = MAX(tmp_max_virial, &
907 tmp_max_virial = MAX(tmp_max_virial, &
1002 tmp_max_virial = MAX(tmp_max_virial, &
1097 tmp_max_virial = MAX(tmp_max_virial, &
[all …]
H A Dhfx_derivatives.F1882 … REAL(dp) :: EtaInv, tmp_max, tmp_max_virial, Zeta_A, & local
1943 tmp_max_virial = 0.0_dp
1960 primitive_integrals_virial, cell, tmp_max_virial)
1962 … IF (use_virial) cart_estimate_virial = MAX(tmp_max_virial, cart_estimate_virial)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_libint_interface.F529 tmp_max_virial = MAX(tmp_max_virial, &
532 tmp_max_virial = tmp_max_virial*max_contraction
624 tmp_max_virial = MAX(tmp_max_virial, &
627 tmp_max_virial = tmp_max_virial*max_contraction
719 tmp_max_virial = MAX(tmp_max_virial, &
722 tmp_max_virial = tmp_max_virial*max_contraction
813 tmp_max_virial = MAX(tmp_max_virial, &
907 tmp_max_virial = MAX(tmp_max_virial, &
1002 tmp_max_virial = MAX(tmp_max_virial, &
1097 tmp_max_virial = MAX(tmp_max_virial, &
[all …]
H A Dhfx_derivatives.F1896 … REAL(dp) :: EtaInv, tmp_max, tmp_max_virial, Zeta_A, & local
1957 tmp_max_virial = 0.0_dp
1974 primitive_integrals_virial, cell, tmp_max_virial)
1976 … IF (use_virial) cart_estimate_virial = MAX(tmp_max_virial, cart_estimate_virial)