Searched refs:primitive_forces_virial (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hfx_derivatives.F | 169 … REAL(dp), ALLOCATABLE, DIMENSION(:), TARGET :: primitive_forces, primitive_forces_virial local
653 ALLOCATE (primitive_forces_virial(12*nsgf_max**4*3))
654 primitive_forces_virial = 0.0_dp
661 ALLOCATE (primitive_forces_virial(1))
662 primitive_forces_virial = 0.0_dp
1300 … ede_primitives_tmp_virial, primitive_forces_virial, cartesian_estimate_virial)
1331 … spherical_estimate_virial = MAX(spherical_estimate_virial, ABS(primitive_forces_virial(i)))
1459 T2 => primitive_forces_virial( &
1704 DEALLOCATE (primitive_forces_virial)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hfx_derivatives.F | 173 … REAL(dp), ALLOCATABLE, DIMENSION(:), TARGET :: primitive_forces, primitive_forces_virial local
659 ALLOCATE (primitive_forces_virial(12*nsgf_max**4*3))
660 primitive_forces_virial = 0.0_dp
667 ALLOCATE (primitive_forces_virial(1))
668 primitive_forces_virial = 0.0_dp
1310 ede_primitives_tmp_virial, primitive_forces_virial, &
1342 … spherical_estimate_virial = MAX(spherical_estimate_virial, ABS(primitive_forces_virial(i)))
1472 T2 => primitive_forces_virial( &
1718 DEALLOCATE (primitive_forces_virial)
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