Searched defs:mix_rho (Results 1 – 3 of 3) sorted by relevance
| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | mix_rho.f90 | 70 INTEGER, INTENT(IN) :: iter
72 INTEGER, INTENT(IN) :: n_iter
74 INTEGER, INTENT(IN) :: iunmix
82 REAL(DP), INTENT(OUT) :: dr2
84 LOGICAL, INTENT(OUT) :: conv
92 TYPE(mix_type) :: rhout_m, rhoin_m
99 i, j, &! counters on number of iterations
104 REAL(DP),ALLOCATABLE :: betamix(:,:), work(:)
106 COMPLEX(DP), ALLOCATABLE :: nsginsave(:,:,:,:,:), nsgoutsave(:,:,:,:,:)
108 LOGICAL :: exst
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_scf_loop_utils.F | 631 SUBROUTINE qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho) argument
636 LOGICAL, INTENT(IN) :: mix_rho local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_scf_loop_utils.F | 597 SUBROUTINE qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho) argument
602 LOGICAL, INTENT(IN) :: mix_rho local
|