Searched refs:energy_evals (Results 1 – 7 of 7) sorted by relevance
| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | loggingcalc.py | 38 self.energy_evals = {}
59 self.energy_evals.setdefault(self.label, 0)
60 self.energy_evals[self.label] += 1
66 self.energy_evals[self.label], energy)
74 energy_evals = self.energy_evals.setdefault(self.label, 0)
75 energy_count.append(energy_evals)
89 'energy_evals': self.energy_evals,
104 self.energy_evals = {}
108 self.energy_evals.update(dct['energy_evals'])
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_tdp_types.F | 240 REAL(dp), DIMENSION(:, :), POINTER :: energy_evals component
800 NULLIFY (donor_state%energy_evals)
930 IF (ASSOCIATED(donor_state_set(i)%energy_evals)) THEN
931 DEALLOCATE (donor_state_set(i)%energy_evals)
|
| H A D | xas_tdp_methods.F | 1527 ALLOCATE (donor_state%energy_evals(n_states, nspins))
1528 donor_state%energy_evals = 0.0_dp
1534 donor_state%energy_evals(i, ispin) = mo_evals(my_mos(i, ispin))
1577 ALLOCATE (donor_state%energy_evals(n_states, nspins))
1578 donor_state%energy_evals = 0.0_dp
1587 donor_state%energy_evals(:, ispin) = diag((ispin - 1)*n_states + 1:ispin*n_states)
1593 ALLOCATE (donor_state%energy_evals(n_states, 2))
1594 donor_state%energy_evals = 0.0_dp
1602 donor_state%energy_evals(:, ispin) = diag(:)
|
| H A D | xas_tdp_utils.F | 953 REAL(dp), DIMENSION(:), POINTER :: energy_evals, work_block local
959 NULLIFY (matrix_ks, dbcsr_dist, row_blk_size, work_block, energy_evals, matrix_s, m_ks)
1022 energy_evals => donor_state%energy_evals(:, ispin)
1039 energy_evals(imo)*work_block)
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_tdp_types.F | 241 REAL(dp), DIMENSION(:, :), POINTER :: energy_evals component
813 NULLIFY (donor_state%energy_evals)
943 IF (ASSOCIATED(donor_state_set(i)%energy_evals)) THEN
944 DEALLOCATE (donor_state_set(i)%energy_evals)
|
| H A D | xas_tdp_methods.F | 1523 ALLOCATE (donor_state%energy_evals(n_states, nspins))
1524 donor_state%energy_evals = 0.0_dp
1530 donor_state%energy_evals(i, ispin) = mo_evals(my_mos(i, ispin))
1573 ALLOCATE (donor_state%energy_evals(n_states, nspins))
1574 donor_state%energy_evals = 0.0_dp
1583 donor_state%energy_evals(:, ispin) = diag((ispin - 1)*n_states + 1:ispin*n_states)
1589 ALLOCATE (donor_state%energy_evals(n_states, 2))
1590 donor_state%energy_evals = 0.0_dp
1598 donor_state%energy_evals(:, ispin) = diag(:)
|
| H A D | xas_tdp_utils.F | 896 REAL(dp), DIMENSION(:), POINTER :: energy_evals, work_block local
902 NULLIFY (matrix_ks, dbcsr_dist, row_blk_size, work_block, energy_evals, matrix_s, m_ks)
965 energy_evals => donor_state%energy_evals(:, ispin)
982 energy_evals(imo)*work_block)
|