| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_cdft_scf_utils.F | 217 variable_history local
231 variable_history=variable_history)
236 IF (ABS(variable_history(i, 2) - variable_history(i, 1)) .LT. 1.0E-12_dp) &
243 (variable_history(i, 2) - variable_history(i, 1))
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| H A D | qs_environment_methods.F | 96 variable_history local
147 ALLOCATE (variable_history(nvariables, 2))
148 variable_history = 0.0_dp
151 variable_history=variable_history)
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| H A D | qs_environment_types.F | 274 variable_history component
530 … gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
661 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history local
680 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
926 NULLIFY (qs_env%variable_history)
1082 … kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, & argument
1153 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history local
1189 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1452 IF (ASSOCIATED(qs_env%variable_history)) &
1453 DEALLOCATE (qs_env%variable_history)
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| H A D | qs_scf_initialization.F | 321 variable_history local
323 NULLIFY (outer_scf_history, gradient_history, variable_history)
372 DEALLOCATE (qs_env%variable_history)
377 ALLOCATE (variable_history(nvariables, 2))
378 variable_history = 0.0_dp
380 gradient_history=gradient_history, variable_history=variable_history)
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| H A D | qs_outer_scf.F | 663 variable_history local
670 variable_history=variable_history)
675 variable_history = 0.0_dp
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| H A D | qs_scf.F | 198 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history local
247 variable_history=variable_history)
251 variable_history(:, 1) = variable_history(:, 2)
252 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_cdft_scf_utils.F | 217 variable_history local
231 variable_history=variable_history)
236 IF (ABS(variable_history(i, 2) - variable_history(i, 1)) .LT. 1.0E-12_dp) &
243 (variable_history(i, 2) - variable_history(i, 1))
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| H A D | qs_environment_types.F | 271 variable_history component
518 … gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, rhs)
647 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history local
664 IF (PRESENT(variable_history)) variable_history => qs_env%variable_history
905 NULLIFY (qs_env%variable_history)
1051 … kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, & argument
1119 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: gradient_history, variable_history local
1150 IF (PRESENT(variable_history)) qs_env%variable_history => variable_history
1401 IF (ASSOCIATED(qs_env%variable_history)) &
1402 DEALLOCATE (qs_env%variable_history)
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| H A D | qs_environment_methods.F | 95 variable_history local
146 ALLOCATE (variable_history(nvariables, 2))
147 variable_history = 0.0_dp
150 variable_history=variable_history)
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| H A D | qs_scf_initialization.F | 321 variable_history local
323 NULLIFY (outer_scf_history, gradient_history, variable_history)
372 DEALLOCATE (qs_env%variable_history)
377 ALLOCATE (variable_history(nvariables, 2))
378 variable_history = 0.0_dp
380 gradient_history=gradient_history, variable_history=variable_history)
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| H A D | qs_outer_scf.F | 663 variable_history local
670 variable_history=variable_history)
675 variable_history = 0.0_dp
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| H A D | qs_scf.F | 197 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history local
246 variable_history=variable_history)
250 variable_history(:, 1) = variable_history(:, 2)
251 variable_history(:, 2) = scf_env%outer_scf%variables(:, ihistory)
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