Go to the source code of this file.
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module | qs_overlap |
| Calculation of overlap matrix, its derivatives and forces.
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subroutine, public | qs_overlap::build_overlap_matrix (ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p) |
| Calculation of the overlap matrix over Cartesian Gaussian functions. More...
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subroutine, public | qs_overlap::build_overlap_matrix_simple (ks_env, matrix_s, basis_set_list_a, basis_set_list_b, sab_nl) |
| Calculation of the overlap matrix over Cartesian Gaussian functions. More...
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subroutine, public | qs_overlap::build_overlap_force (ks_env, force, basis_type_a, basis_type_b, sab_nl, matrix_p, matrixkp_p) |
| Calculation of the force contribution from an overlap matrix over Cartesian Gaussian functions. More...
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