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| subroutine, public | qs_vcd_ao::build_matrix_hr_rh (vcd_env, qs_env, rc) |
| | Build the matrix Hr*delta_nu^\lambda - rH*delta_mu^\lambda.
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| subroutine, public | qs_vcd_ao::build_rpnl_matrix (matrix_rv, qs_kind_set, particle_set, sab_all, sap_ppnl, eps_ppnl, cell, ref_point, direction_or) |
| | Product of r with V_nl. Adapted from build_com_rpnl.
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| subroutine, public | qs_vcd_ao::build_tr_matrix (matrix_tr, qs_env, qs_kind_set, basis_type, sab_nl, direction_or, rc) |
| | Calculation of the product Tr or rT over Cartesian Gaussian functions.
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| subroutine, public | qs_vcd_ao::build_rcore_matrix (matrix_rcore, qs_env, qs_kind_set, basis_type, sab_nl, rf) |
| | Commutator of the of the local part of the pseudopotential with r.
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| subroutine, public | qs_vcd_ao::build_matrix_r_vhxc (matrix_rv, qs_env, rc) |
| | Commutator of the Hartree+XC potentials with r.
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| subroutine, public | qs_vcd_ao::build_dsdv_matrix (qs_env, matrix_dsdv, deltar, rcc) |
| | Builds the overlap derivative wrt nuclear velocities dS/dV = < mu | r | nu > * (nu - mu)
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| subroutine, public | qs_vcd_ao::build_com_rpnl_r (matrix_rv, qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, direction_or) |
| | Builds the [Vnl, r] * r from either side.
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| subroutine, public | qs_vcd_ao::build_dcom_rpnl (matrix_rv, qs_kind_set, sab_orb, sap_ppnl, eps_ppnl, particle_set, pseudoatom) |
| | Calculate the double commutator [[Vnl, r], r].
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| subroutine, public | qs_vcd_ao::build_drpnl_matrix (matrix_rv, qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, pseudoatom) |
| | dV_nl/dV. Adapted from build_com_rpnl.
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| subroutine, public | qs_vcd_ao::hr_mult_by_delta_1d (matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_or) |
| | Apply the operator \delta_\mu^\lambda to zero out all elements of the matrix which don't fulfill the condition.
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| subroutine, public | qs_vcd_ao::hr_mult_by_delta_3d (matrix_hr, qs_kind_set, basis_type, sab_nl, deltar, direction_or) |
| | Apply the operator \delta_\mu^\lambda to zero out all elements of the matrix which don't fulfill the condition. Operates on matrix_hr(1:3) instead of a single matrix.
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| |
1.9.8