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Searched refs:my_virial_b (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_integrate_potential_single.F111 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b local
242 my_virial_b = 0.0_dp
252 … my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
437 my_virial_b = 0.0_dp
447 … my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
597 my_virial_b = 0.0_dp
606 … my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
760 my_virial_b(:, :) = 0._dp
843 … my_virial_a=my_virial_a, my_virial_b=my_virial_b, &
997 my_virial_b = 0.0_dp
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H A Dqs_integrate_potential_low.F352 my_virial_b = 0.0_dp
889 SUBROUTINE virial_update(my_virial_a, my_virial_b, rab, pab, & argument
925 my_virial_b(1, 1) = my_virial_b(1, 1) + pab*ftzb*( &
931 my_virial_b(1, 2) = my_virial_b(1, 2) + pab*ftzb*( &
937 my_virial_b(1, 3) = my_virial_b(1, 3) + pab*ftzb*( &
943 my_virial_b(2, 1) = my_virial_b(2, 1) + pab*ftzb*( &
949 my_virial_b(2, 2) = my_virial_b(2, 2) + pab*ftzb*( &
955 my_virial_b(2, 3) = my_virial_b(2, 3) + pab*ftzb*( &
961 my_virial_b(3, 1) = my_virial_b(3, 1) + pab*ftzb*( &
967 my_virial_b(3, 2) = my_virial_b(3, 2) + pab*ftzb*( &
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H A Dqs_integrate_potential_product.F169 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b local
564 my_virial_b = 0.0_dp
657 … my_virial_b=my_virial_b, use_subpatch=use_subpatch, subpatch_pattern=tasks(6, itask))
670 use_virial=use_virial, my_virial_a=my_virial_b, &
671 … my_virial_b=my_virial_a, use_subpatch=use_subpatch, subpatch_pattern=tasks(6, itask))
755 virial%pv_virial = virial%pv_virial + scalef*admm_scal_fac*my_virial_b
H A Dqs_rho0_ggrid.F380 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b local
581 my_virial_b = 0.0_dp
593 use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b, &
H A Dmp2_ri_grad.F179 REAL(KIND=dp), DIMENSION(3, 3) :: h_stress, my_virial_a, my_virial_b local
517 my_virial_b = 0.0_dp
589 … use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
609 virial%pv_virial = virial%pv_virial + my_virial_a + my_virial_b
755 my_virial_b = 0.0_dp
840 … use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
857 virial%pv_virial = virial%pv_virial + my_virial_a + my_virial_b
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_integrate_potential_single.F112 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b local
243 my_virial_b = 0.0_dp
259 … my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
444 my_virial_b = 0.0_dp
460 … my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
603 my_virial_b = 0.0_dp
618 … my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
764 my_virial_b(:, :) = 0._dp
851 … my_virial_a=my_virial_a, my_virial_b=my_virial_b)
995 my_virial_b = 0.0_dp
[all …]
H A Dqs_integrate_potential_product.F217 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b, pv_thread local
601 my_virial_b = 0.0_dp
687 …my_virial_b=my_virial_b, use_subpatch=use_subpatch, subpatch_pattern=tasks(itask)%subpatch_pattern)
700 use_virial=use_virial, my_virial_a=my_virial_b, &
701 …my_virial_b=my_virial_a, use_subpatch=use_subpatch, subpatch_pattern=tasks(itask)%subpatch_pattern)
780 pv_thread = pv_thread + scalef*admm_scal_fac*my_virial_b
H A Dqs_rho0_ggrid.F365 REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b local
569 my_virial_b = 0.0_dp
580 use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b, &
H A Dmp2_ri_grad.F180 REAL(KIND=dp), DIMENSION(3, 3) :: h_stress, my_virial_a, my_virial_b local
516 my_virial_b = 0.0_dp
593 … use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
613 virial%pv_virial = virial%pv_virial + my_virial_a + my_virial_b
757 my_virial_b = 0.0_dp
847 … use_virial=use_virial, my_virial_a=my_virial_a, my_virial_b=my_virial_b)
864 virial%pv_virial = virial%pv_virial + my_virial_a + my_virial_b
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/grid/
H A Dgrid_integrate.F307 my_virial_b = 0.0_dp
844 SUBROUTINE virial_update(my_virial_a, my_virial_b, rab, pab, & argument
880 my_virial_b(1, 1) = my_virial_b(1, 1) + pab*ftzb*( &
886 my_virial_b(1, 2) = my_virial_b(1, 2) + pab*ftzb*( &
892 my_virial_b(1, 3) = my_virial_b(1, 3) + pab*ftzb*( &
898 my_virial_b(2, 1) = my_virial_b(2, 1) + pab*ftzb*( &
904 my_virial_b(2, 2) = my_virial_b(2, 2) + pab*ftzb*( &
910 my_virial_b(2, 3) = my_virial_b(2, 3) + pab*ftzb*( &
916 my_virial_b(3, 1) = my_virial_b(3, 1) + pab*ftzb*( &
922 my_virial_b(3, 2) = my_virial_b(3, 2) + pab*ftzb*( &
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