| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_energy_types.F | 105 ALLOCATE (qs_energy)
131 DEALLOCATE (qs_energy)
154 qs_energy%core = 0.0_dp
160 qs_energy%gcp = 0.0_dp
163 qs_energy%ex = 0.0_dp
164 qs_energy%exc = 0.0_dp
166 qs_energy%exc1 = 0.0_dp
173 qs_energy%cdft = 0.0_dp
176 qs_energy%ee = 0.0_dp
187 qs_energy%kTS = 0.0_dp
[all …]
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| H A D | qmmm_types.F | 56 TYPE(qs_energy_type), POINTER :: qs_energy local
58 NULLIFY (qs_energy, thermo)
74 CALL get_qs_env(qmmm_env%qs_env, energy=qs_energy)
75 potential_energy = thermo%pot + qs_energy%total
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| H A D | grrm_utils.F | 68 TYPE(qs_energy_type), POINTER :: qs_energy local
76 CALL get_qs_env(force_env%qs_env, energy=qs_energy)
77 eout = energy + qs_energy%core_self
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| H A D | mscfg_methods.F | 50 USE qs_energy, ONLY: qs_energies
162 TYPE(qs_energy_type), POINTER :: qs_energy local
171 force_env_section, qs_env_loc, mscfg_env, qs_env, qs_energy)
307 CALL get_qs_env(qs_env_loc, mos=mos_of_frag, energy=qs_energy)
312 mscfg_env%energy_of_frag(ifrag) = qs_energy%total
344 NULLIFY (qs_energy)
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| H A D | scine_utils.F | 62 TYPE(qs_energy_type), POINTER :: qs_energy local
70 CALL get_qs_env(force_env%qs_env, energy=qs_energy)
71 eout = energy + qs_energy%core_self
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| H A D | qmmm_force.F | 95 TYPE(qs_energy_type), POINTER :: qs_energy local
183 CALL get_qs_env(qmmm_env%qs_env, energy=qs_energy)
184 energy_qm = qs_energy%total
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| H A D | almo_scf_qs.F | 820 TYPE(qs_energy_type), POINTER :: qs_energy local
822 CALL get_qs_env(qs_env, energy=qs_energy)
825 qs_energy%singles_corr = energy_singles_corr
827 qs_energy%singles_corr = 0.0_dp
831 qs_energy%total = energy
834 qs_energy%total = qs_energy%total + qs_energy%singles_corr
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| H A D | bsse.F | 43 USE qs_energy, ONLY: qs_energies
250 TYPE(qs_energy_type), POINTER :: qs_energy local
334 CALL get_qs_env(qs_env, energy=qs_energy)
335 energy = qs_energy%total
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| H A D | force_env_types.F | 339 TYPE(qs_energy_type), POINTER :: qs_energy local
353 energy=qs_energy, &
356 IF (PRESENT(potential_energy)) potential_energy = qs_energy%total
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| H A D | qs_kpp1_env_methods.F | 519 TYPE(qs_energy_type), POINTER :: qs_energy local
521 NULLIFY (ks_2, matrix_s, qs_energy, rho_ao, rho1_ao, rho_r, rho1_r, rho_g, rho1_g)
525 CALL allocate_qs_energy(qs_energy)
583 CALL deallocate_qs_energy(qs_energy)
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| H A D | dm_ls_scf_qs.F | 500 TYPE(qs_energy_type), POINTER :: qs_energy local
521 energy=qs_energy, &
550 energy = qs_energy%total
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| H A D | qs_force.F | 49 USE qs_energy, ONLY: qs_energies
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| H A D | negf_env_types.F | 66 USE qs_energy, ONLY: qs_energies
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_energy_types.F | 103 ALLOCATE (qs_energy)
129 DEALLOCATE (qs_energy)
152 qs_energy%core = 0.0_dp
158 qs_energy%gcp = 0.0_dp
161 qs_energy%ex = 0.0_dp
162 qs_energy%exc = 0.0_dp
164 qs_energy%exc1 = 0.0_dp
170 qs_energy%cdft = 0.0_dp
173 qs_energy%ee = 0.0_dp
184 qs_energy%kTS = 0.0_dp
[all …]
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| H A D | qmmm_types.F | 56 TYPE(qs_energy_type), POINTER :: qs_energy local
58 NULLIFY (qs_energy, thermo)
74 CALL get_qs_env(qmmm_env%qs_env, energy=qs_energy)
75 potential_energy = thermo%pot + qs_energy%total
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| H A D | mscfg_methods.F | 50 USE qs_energy, ONLY: qs_energies
162 TYPE(qs_energy_type), POINTER :: qs_energy local
171 force_env_section, qs_env_loc, mscfg_env, qs_env, qs_energy)
307 CALL get_qs_env(qs_env_loc, mos=mos_of_frag, energy=qs_energy)
312 mscfg_env%energy_of_frag(ifrag) = qs_energy%total
344 NULLIFY (qs_energy)
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| H A D | qmmm_force.F | 95 TYPE(qs_energy_type), POINTER :: qs_energy local
183 CALL get_qs_env(qmmm_env%qs_env, energy=qs_energy)
184 energy_qm = qs_energy%total
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| H A D | almo_scf_qs.F | 820 TYPE(qs_energy_type), POINTER :: qs_energy local
822 CALL get_qs_env(qs_env, energy=qs_energy)
825 qs_energy%singles_corr = energy_singles_corr
827 qs_energy%singles_corr = 0.0_dp
831 qs_energy%total = energy
834 qs_energy%total = qs_energy%total + qs_energy%singles_corr
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| H A D | bsse.F | 43 USE qs_energy, ONLY: qs_energies
250 TYPE(qs_energy_type), POINTER :: qs_energy local
334 CALL get_qs_env(qs_env, energy=qs_energy)
335 energy = qs_energy%total
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| H A D | force_env_types.F | 339 TYPE(qs_energy_type), POINTER :: qs_energy local
353 energy=qs_energy, &
356 IF (PRESENT(potential_energy)) potential_energy = qs_energy%total
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| H A D | qs_kpp1_env_methods.F | 513 TYPE(qs_energy_type), POINTER :: qs_energy local
515 NULLIFY (ks_2, matrix_s, qs_energy, rho_ao, rho1_ao, rho_r, rho1_r, rho_g, rho1_g)
519 CALL allocate_qs_energy(qs_energy)
577 CALL deallocate_qs_energy(qs_energy)
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| H A D | dm_ls_scf_qs.F | 500 TYPE(qs_energy_type), POINTER :: qs_energy local
521 energy=qs_energy, &
550 energy = qs_energy%total
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| H A D | qs_force.F | 48 USE qs_energy, ONLY: qs_energies
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| H A D | negf_env_types.F | 66 USE qs_energy, ONLY: qs_energies
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| H A D | almo_scf_optimizer.F | 137 TYPE(qs_energy_type), POINTER :: qs_energy local
172 CALL get_qs_env(qs_env, energy=qs_energy)
173 energy_old = qs_energy%total
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