| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_energy.F | 55 SUBROUTINE qs_energies(qs_env, consistent_energies, calc_forces) argument
57 LOGICAL, INTENT(IN), OPTIONAL :: consistent_energies, calc_forces local
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| H A D | qs_energy_init.F | 86 SUBROUTINE qs_energies_init(qs_env, calc_forces) argument
88 LOGICAL, INTENT(IN) :: calc_forces local
248 SUBROUTINE qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only) argument
250 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | qs_energy_matrix_w.F | 61 SUBROUTINE qs_energies_compute_w(qs_env, calc_forces) argument
63 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | qs_energy_utils.F | 85 SUBROUTINE qs_energies_compute_matrix_w(qs_env, calc_forces) argument
87 LOGICAL, INTENT(IN) :: calc_forces local
404 SUBROUTINE qs_energies_mp2(qs_env, calc_forces) argument
406 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | almo_scf.F | 122 SUBROUTINE almo_entry_scf(qs_env, calc_forces) argument
124 LOGICAL, INTENT(IN) :: calc_forces local
176 SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces) argument
179 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | mp2_ri_gpw.F | 73 Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, calc_ex, & argument
85 LOGICAL, INTENT(IN) :: calc_forces, calc_ex local
1034 local_i_aL, local_j_aL, calc_forces, & argument
1045 LOGICAL, INTENT(IN) :: calc_forces local
1263 sizes_array, calc_forces, & argument
1274 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | almo_scf_types.F | 267 LOGICAL :: calc_forces component
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| H A D | mp2_gpw.F | 133 mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, & argument
141 LOGICAL, INTENT(IN) :: calc_forces, calc_ex local
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| H A D | mp2.F | 148 SUBROUTINE mp2_main(qs_env, calc_forces) argument
150 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | mp2_integrals.F | 179 … mp2_memory, calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw, do_bse, & argument
212 LOGICAL, INTENT(IN) :: calc_PQ_cond_num, calc_forces local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_energy.F | 55 SUBROUTINE qs_energies(qs_env, consistent_energies, calc_forces) argument
57 LOGICAL, INTENT(IN), OPTIONAL :: consistent_energies, calc_forces local
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| H A D | qs_energy_init.F | 86 SUBROUTINE qs_energies_init(qs_env, calc_forces) argument
88 LOGICAL, INTENT(IN) :: calc_forces local
248 SUBROUTINE qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only) argument
250 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | qs_energy_matrix_w.F | 61 SUBROUTINE qs_energies_compute_w(qs_env, calc_forces) argument
63 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | qs_energy_utils.F | 85 SUBROUTINE qs_energies_compute_matrix_w(qs_env, calc_forces) argument
87 LOGICAL, INTENT(IN) :: calc_forces local
404 SUBROUTINE qs_energies_mp2(qs_env, calc_forces) argument
406 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | almo_scf.F | 116 SUBROUTINE almo_entry_scf(qs_env, calc_forces) argument
118 LOGICAL :: calc_forces local
167 SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces) argument
170 LOGICAL :: calc_forces local
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| H A D | mp2_ri_gpw.F | 73 Eigenval, nmo, homo, dimen_RI, unit_nr, calc_forces, calc_ex, & argument
85 LOGICAL, INTENT(IN) :: calc_forces, calc_ex local
1034 local_i_aL, local_j_aL, calc_forces, & argument
1045 LOGICAL, INTENT(IN) :: calc_forces local
1263 sizes_array, calc_forces, & argument
1274 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | almo_scf_types.F | 267 LOGICAL :: calc_forces component
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| H A D | mp2.F | 151 SUBROUTINE mp2_main(qs_env, calc_forces) argument
153 LOGICAL, INTENT(IN) :: calc_forces local
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| H A D | mp2_gpw.F | 150 mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, & argument
158 LOGICAL, INTENT(IN) :: calc_forces, calc_ex local
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| H A D | mp2_integrals.F | 211 … mp2_memory, calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw, do_bse, & argument
245 LOGICAL, INTENT(IN) :: calc_PQ_cond_num, calc_forces local
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/colvars/ |
| H A D | colvarbias.cpp | 341 int colvarbias::calc_forces(std::vector<colvarvalue> const *) in calc_forces() function in colvarbias
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| H A D | colvarbias_meta.cpp | 708 int colvarbias_meta::calc_forces(std::vector<colvarvalue> const *values) in calc_forces() function in colvarbias_meta
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| /dports/science/octopus/octopus-10.5/src/main/ |
| H A D | casida.F90 | 96 logical :: calc_forces !< calculate excited-state forces component
|