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Searched refs:nelectron_spin_real (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddm_ls_scf.F452 nelectron_spin_real, nmixing, nspin, & local
621 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
622 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
633 … ls_scf_env%matrix_p(ispin), nelectron_spin_real, ls_scf_env%natoms, &
641 … ls_scf_env%matrix_s, ls_scf_env%matrix_s_inv, nelectron_spin_real, &
645 … nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
650 … nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
665 … nelectron_spin_real, ls_scf_env%mu_spin(ispin), iscf, ispin)
946 … INTEGER :: handle, imu, ispin, nelectron_spin_real, & local
977 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
[all …]
H A Dpao_methods.F645 … INTEGER :: handle, ispin, nelectron_spin_real, nspin local
661 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
662 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
665 … nelectron_spin_real, ls_scf_env%eps_filter, homo_spin, lumo_spin, mu_spin, &
H A Dalmo_scf_optimizer.F2285 INTEGER, DIMENSION(1) :: fake, nelectron_spin_real local
3817 nelectron_spin_real(1) = almo_scf_env%nelectrons_spin(ispin)
3819 nelectron_spin_real(1) = nelectron_spin_real(1)/2
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddm_ls_scf.F452 nelectron_spin_real, nmixing, nspin, & local
621 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
622 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
633 … ls_scf_env%matrix_p(ispin), nelectron_spin_real, ls_scf_env%natoms, &
641 … ls_scf_env%matrix_s, ls_scf_env%matrix_s_inv, nelectron_spin_real, &
646 … nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
651 … nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
666 … nelectron_spin_real, ls_scf_env%mu_spin(ispin), iscf, ispin)
947 … INTEGER :: handle, imu, ispin, nelectron_spin_real, & local
978 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
[all …]
H A Dpao_methods.F645 … INTEGER :: handle, ispin, nelectron_spin_real, nspin local
661 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
662 IF (ls_scf_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
665 … nelectron_spin_real, ls_scf_env%eps_filter, homo_spin, lumo_spin, mu_spin, &
H A Dalmo_scf_optimizer.F3301 INTEGER, DIMENSION(1) :: fake, nelectron_spin_real local
4821 nelectron_spin_real(1) = almo_scf_env%nelectrons_spin(ispin)
4823 nelectron_spin_real(1) = nelectron_spin_real(1)/2