Go to the source code of this file.
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module | mulliken |
| compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
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subroutine, public | mulliken::mulliken_restraint (mulliken_restraint_control, para_env, s_matrix, p_matrix, energy, order_p, ks_matrix, w_matrix) |
| computes the energy and density matrix derivate of a constraint on the mulliken charges More...
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subroutine, public | mulliken::compute_charges (p_matrix, s_matrix, charges, para_env) |
| compute the mulliken charges More...
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subroutine, public | mulliken::compute_bond_order (psmat, spmat, bond_order) |
| compute Mayer bond orders for a single spin channel for complete result sum up over all spins and multiply by Nspin More...
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subroutine, public | mulliken::atom_trace (amat, bmat, factor, atrace) |
| Compute partial trace of product of two matrices. More...
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