cp2k-7.1.0/src/almo_scf.F

175                                                             multip, naos, natoms, ndomains, nelec, &  local
248          almo_scf_env%ndomains = almo_scf_env%nmolecules
250          almo_scf_env%ndomains = almo_scf_env%natoms
254       ndomains = almo_scf_env%ndomains
257       ALLOCATE (almo_scf_env%first_atom_of_domain(ndomains))
258       ALLOCATE (almo_scf_env%last_atom_of_domain(ndomains))
259       ALLOCATE (almo_scf_env%nbasis_of_domain(ndomains))
260 …ALLOCATE (almo_scf_env%nocc_of_domain(ndomains, nspins)) !! with smearing, nb of available orbital…
261 …ALLOCATE (almo_scf_env%real_ne_of_domain(ndomains, nspins)) !! with smearing, nb of fully-occupied…
262       ALLOCATE (almo_scf_env%nvirt_full_of_domain(ndomains, nspins))
263       ALLOCATE (almo_scf_env%nvirt_of_domain(ndomains, nspins))
264       ALLOCATE (almo_scf_env%nvirt_disc_of_domain(ndomains, nspins))
265       ALLOCATE (almo_scf_env%mu_of_domain(ndomains, nspins))
266       ALLOCATE (almo_scf_env%cpu_of_domain(ndomains))
267       ALLOCATE (almo_scf_env%charge_of_domain(ndomains))
268       ALLOCATE (almo_scf_env%multiplicity_of_domain(ndomains))
277                                     mol_to_nelectrons=almo_scf_env%nocc_of_domain(1:ndomains, 1), &
285          DO idomain = 1, ndomains
307                      WRITE (*, *) "Domain ", idomain, " out of ", ndomains, ". Electrons = ", nelec
329                DO idomain = 1, ndomains
338                DO idomain = 1, ndomains
356       DO idomain = 1, ndomains
466       ALLOCATE (almo_scf_env%domain_preconditioner(ndomains, nspins))
470       ALLOCATE (almo_scf_env%domain_ks_xx(ndomains, nspins))
474       ALLOCATE (almo_scf_env%domain_s_inv(ndomains, nspins))
476       ALLOCATE (almo_scf_env%domain_s_sqrt_inv(ndomains, nspins))
478       ALLOCATE (almo_scf_env%domain_s_sqrt(ndomains, nspins))
480       ALLOCATE (almo_scf_env%domain_t(ndomains, nspins))
482       ALLOCATE (almo_scf_env%domain_err(ndomains, nspins))
484       ALLOCATE (almo_scf_env%domain_r_down_up(ndomains, nspins))
693                                       ndomains=almo_scf_env%ndomains, &
1019             almo_scf_env%ndomains
1025             (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1038             (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1051             (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1064             (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1074          ALLOCATE (nneighbors(almo_scf_env%ndomains))
1076          DO idomain = 1, almo_scf_env%ndomains
1088                nneighbors(idomain) = almo_scf_env%ndomains - 1 ! minus self
1101             (1.0_dp*sum_temp)/almo_scf_env%ndomains, &
1108          IF (almo_scf_env%ndomains .LE. 64) THEN
1114             DO idomain = 1, almo_scf_env%ndomains
1146                DO idomain = 1, almo_scf_env%ndomains