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|
real(wp) | kt = 0.0_wp |
| | Electronic temperature.
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| |
|
real(wp) | nocc = 0.0_wp |
| | Number of electrons in this wavefunction.
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| |
|
real(wp) | nuhf = 0.0_wp |
| | Number of unpaired electrons in this wavefunction.
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| |
|
integer | nspin = 1 |
| | Number of spin channels.
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|
real(wp), dimension(:), allocatable | nel |
| | Number of electrons.
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| |
|
real(wp), dimension(:), allocatable | n0at |
| | Reference occupation number for each atom, shape: [nat].
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| |
|
real(wp), dimension(:), allocatable | n0sh |
| | Reference occupation number for each shell, shape: [nsh].
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| |
|
real(wp), dimension(:, :, :), allocatable | density |
| | Density matrix, shape: [nao, nao, spin].
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|
real(wp), dimension(:, :, :), allocatable | coeff |
| | Orbital coefficients, shape: [nao, nao, spin].
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|
real(wp), dimension(:, :), allocatable | emo |
| | Orbital energies, eigenvalues, shape: [nao, spin].
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| |
|
real(wp), dimension(:, :), allocatable | focc |
| | Occupation numbers, shape: [nao, spin].
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| |
|
real(wp), dimension(:, :), allocatable | qat |
| | Number of electrons for each atom, shape: [nat, spin].
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| |
|
real(wp), dimension(:, :), allocatable | qsh |
| | Number of electrons for each shell, shape: [nsh, spin].
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| |
|
real(wp), dimension(:, :, :), allocatable | dpat |
| | Atomic dipole moments for each atom, shape: [3, nat, spin].
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| |
|
real(wp), dimension(:, :, :), allocatable | qpat |
| | Atomic quadrupole moments for each atom, shape: [5, nat, spin].
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| |
|
real(wp), dimension(:, :, :, :), allocatable | dqatdr |
| | Derivative of atomic charges w.r.t. the positions: [3, nat, nat, spin].
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| |
|
real(wp), dimension(:, :, :, :), allocatable | dqatdl |
| | Derivative of atomic charges w.r.t. the lattice vectors: [3, 3, nat, spin].
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| |
|
real(wp), dimension(:, :, :, :), allocatable | dqshdr |
| | Derivative of shell charges w.r.t. the positions: [3, nat, nsh, spin].
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| |
|
real(wp), dimension(:, :, :, :), allocatable | dqshdl |
| | Derivative of shell charges w.r.t. the lattice vectors: [3, 3, nsh, spin].
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| |
Tight-binding wavefunction.
1.13.2