/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_tb_methods.F | 192 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 …]
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H A D | qmmm_util.F | 633 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)))
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H A D | qmmm_se_forces.F | 181 qmmm_env%spherical_cutoff, & 201 qmmm_env%spherical_cutoff, &
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H A D | qmmm_init.F | 693 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)
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H A D | qmmm_se_energy.F | 208 qmmm_env%spherical_cutoff, & 226 qmmm_env%spherical_cutoff, &
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H A D | qmmm_gpw_energy.F | 288 … 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, &
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H A D | qmmm_types_low.F | 215 REAL(KIND=dp), DIMENSION(2) :: spherical_cutoff component
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H A D | qmmm_gpw_forces.F | 535 iw, qmmm_env%par_scheme, qmmm_env%spherical_cutoff, shells) 544 qmmm_env%spherical_cutoff, shells) 555 qmmm_env%spherical_cutoff, shells)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_tb_methods.F | 192 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 …]
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H A D | qmmm_util.F | 633 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)))
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H A D | qmmm_se_forces.F | 181 qmmm_env%spherical_cutoff, & 201 qmmm_env%spherical_cutoff, &
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H A D | qmmm_init.F | 693 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)
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H A D | qmmm_se_energy.F | 208 qmmm_env%spherical_cutoff, & 226 qmmm_env%spherical_cutoff, &
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H A D | qmmm_gpw_energy.F | 288 … 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, &
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H A D | qmmm_types_low.F | 215 REAL(KIND=dp), DIMENSION(2) :: spherical_cutoff component
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H A D | qmmm_gpw_forces.F | 535 iw, qmmm_env%par_scheme, qmmm_env%spherical_cutoff, shells) 544 qmmm_env%spherical_cutoff, shells) 555 qmmm_env%spherical_cutoff, shells)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | epw_readin.f90 | 84 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)
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H A D | epwcom.f90 | 383 REAL(KIND = DP) :: spherical_cutoff variable
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H A D | ephblochkq.f90 | 909 fsthick, ngaussw, degaussw,spherical_cutoff,&
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