| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_cdft_scf_utils.F | 216 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, inv_jacobian, & local
230 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
242 jacobian(i, i) = (gradient_history(i, 2) - gradient_history(i, 1))/ &
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| H A D | qs_environment_methods.F | 95 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
145 ALLOCATE (gradient_history(nvariables, 2))
146 gradient_history = 0.0_dp
150 gradient_history=gradient_history, &
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| H A D | qs_environment_types.F | 273 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_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
679 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
925 NULLIFY (qs_env%gradient_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
1188 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1450 IF (ASSOCIATED(qs_env%gradient_history)) &
1451 DEALLOCATE (qs_env%gradient_history)
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| H A D | qs_scf_initialization.F | 320 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
323 NULLIFY (outer_scf_history, gradient_history, variable_history)
371 DEALLOCATE (qs_env%gradient_history)
375 ALLOCATE (gradient_history(nvariables, 2))
376 gradient_history = 0.0_dp
380 gradient_history=gradient_history, variable_history=variable_history)
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| H A D | qs_outer_scf.F | 662 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
669 gradient_history=gradient_history, &
674 gradient_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
246 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
249 gradient_history(:, 1) = gradient_history(:, 2)
250 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_cdft_scf_utils.F | 216 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, inv_jacobian, & local
230 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
242 jacobian(i, i) = (gradient_history(i, 2) - gradient_history(i, 1))/ &
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| H A D | qs_environment_types.F | 270 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_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
663 IF (PRESENT(gradient_history)) gradient_history => qs_env%gradient_history
904 NULLIFY (qs_env%gradient_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
1149 IF (PRESENT(gradient_history)) qs_env%gradient_history => gradient_history
1399 IF (ASSOCIATED(qs_env%gradient_history)) &
1400 DEALLOCATE (qs_env%gradient_history)
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| H A D | qs_environment_methods.F | 94 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
144 ALLOCATE (gradient_history(nvariables, 2))
145 gradient_history = 0.0_dp
149 gradient_history=gradient_history, &
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| H A D | qs_scf_initialization.F | 320 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
323 NULLIFY (outer_scf_history, gradient_history, variable_history)
371 DEALLOCATE (qs_env%gradient_history)
375 ALLOCATE (gradient_history(nvariables, 2))
376 gradient_history = 0.0_dp
380 gradient_history=gradient_history, variable_history=variable_history)
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| H A D | qs_outer_scf.F | 662 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, & local
669 gradient_history=gradient_history, &
674 gradient_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
245 CALL get_qs_env(qs_env, gradient_history=gradient_history, &
248 gradient_history(:, 1) = gradient_history(:, 2)
249 gradient_history(:, 2) = scf_env%outer_scf%gradient(:, ihistory)
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