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Searched refs:spherical_cutoff (Results 1 – 19 of 19) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_tb_methods.F192 qmmm_env%spherical_cutoff, particles_qm)
199 qmmm_env%spherical_cutoff, &
525 qmmm_env%spherical_cutoff, particles_qm)
532 qmmm_env%spherical_cutoff, &
713 qmmm_env%spherical_cutoff, particles_qm)
717 qmmm_env%spherical_cutoff, particles_qm)
724 qmmm_env%spherical_cutoff, &
731 Forces_QM(:, iqm), qmmm_env%spherical_cutoff, particles_qm)
1125 qmmm_env%spherical_cutoff, particles_qm)
1129 qmmm_env%spherical_cutoff, particles_qm)
[all …]
H A Dqmmm_util.F633 SUBROUTINE spherical_cutoff_factor(spherical_cutoff, rij, factor) argument
634 REAL(KIND=dp), DIMENSION(2), INTENT(IN) :: spherical_cutoff local
644 r0 = spherical_cutoff(1) - 20.0_dp*spherical_cutoff(2)
645 factor = 0.5_dp*(1.0_dp - TANH((r - r0)/spherical_cutoff(2)))
H A Dqmmm_se_forces.F181 qmmm_env%spherical_cutoff, &
201 qmmm_env%spherical_cutoff, &
H A Dqmmm_init.F693 qmmm_env%spherical_cutoff = tmp_sph_cut
694 IF (qmmm_env%spherical_cutoff(1) <= 0.0_dp) THEN
695 qmmm_env%spherical_cutoff(2) = 0.0_dp
697 … IF (qmmm_env%spherical_cutoff(2) <= 0.0_dp) qmmm_env%spherical_cutoff(2) = EPSILON(0.0_dp)
698 tmp_radius = qmmm_env%spherical_cutoff(1) - 20.0_dp*qmmm_env%spherical_cutoff(2)
H A Dqmmm_se_energy.F208 qmmm_env%spherical_cutoff, &
226 qmmm_env%spherical_cutoff, &
H A Dqmmm_gpw_energy.F288 … qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, shells=shells)
298 … qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, shells=shells)
309 … par_scheme=qmmm_env%par_scheme, qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, &
H A Dqmmm_types_low.F215 REAL(KIND=dp), DIMENSION(2) :: spherical_cutoff component
H A Dqmmm_gpw_forces.F535 iw, qmmm_env%par_scheme, qmmm_env%spherical_cutoff, shells)
544 qmmm_env%spherical_cutoff, shells)
555 qmmm_env%spherical_cutoff, shells)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_tb_methods.F192 qmmm_env%spherical_cutoff, particles_qm)
199 qmmm_env%spherical_cutoff, &
525 qmmm_env%spherical_cutoff, particles_qm)
532 qmmm_env%spherical_cutoff, &
713 qmmm_env%spherical_cutoff, particles_qm)
717 qmmm_env%spherical_cutoff, particles_qm)
724 qmmm_env%spherical_cutoff, &
731 Forces_QM(:, iqm), qmmm_env%spherical_cutoff, particles_qm)
1125 qmmm_env%spherical_cutoff, particles_qm)
1129 qmmm_env%spherical_cutoff, particles_qm)
[all …]
H A Dqmmm_util.F633 SUBROUTINE spherical_cutoff_factor(spherical_cutoff, rij, factor) argument
634 REAL(KIND=dp), DIMENSION(2), INTENT(IN) :: spherical_cutoff local
644 r0 = spherical_cutoff(1) - 20.0_dp*spherical_cutoff(2)
645 factor = 0.5_dp*(1.0_dp - TANH((r - r0)/spherical_cutoff(2)))
H A Dqmmm_se_forces.F181 qmmm_env%spherical_cutoff, &
201 qmmm_env%spherical_cutoff, &
H A Dqmmm_init.F693 qmmm_env%spherical_cutoff = tmp_sph_cut
694 IF (qmmm_env%spherical_cutoff(1) <= 0.0_dp) THEN
695 qmmm_env%spherical_cutoff(2) = 0.0_dp
697 … IF (qmmm_env%spherical_cutoff(2) <= 0.0_dp) qmmm_env%spherical_cutoff(2) = EPSILON(0.0_dp)
698 tmp_radius = qmmm_env%spherical_cutoff(1) - 20.0_dp*qmmm_env%spherical_cutoff(2)
H A Dqmmm_se_energy.F208 qmmm_env%spherical_cutoff, &
226 qmmm_env%spherical_cutoff, &
H A Dqmmm_gpw_energy.F288 … qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, shells=shells)
298 … qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, shells=shells)
309 … par_scheme=qmmm_env%par_scheme, qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, &
H A Dqmmm_types_low.F215 REAL(KIND=dp), DIMENSION(2) :: spherical_cutoff component
H A Dqmmm_gpw_forces.F535 iw, qmmm_env%par_scheme, qmmm_env%spherical_cutoff, shells)
544 qmmm_env%spherical_cutoff, shells)
555 qmmm_env%spherical_cutoff, shells)
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Depw_readin.f9084 USE epwcom, ONLY : wfcelec, restart_polaron, spherical_cutoff, &
164 wfcelec, restart_polaron, spherical_cutoff, model_vertex, start_mode, & local
577 spherical_cutoff = 100.d0
1010 CALL mp_bcast(spherical_cutoff, meta_ionode_id, world_comm)
H A Depwcom.f90383 REAL(KIND = DP) :: spherical_cutoff variable
H A Dephblochkq.f90909 fsthick, ngaussw, degaussw,spherical_cutoff,&