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Searched refs:calculate_atomic_block_dm (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddm_ls_scf_qs.F58 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,&
541 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, &
H A Dqs_initial_guess.F108 PUBLIC :: calculate_first_density_matrix, calculate_atomic_block_dm, calculate_mopac_dm
625 CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, &
1083 SUBROUTINE calculate_atomic_block_dm(pmatrix, matrix_s, particle_set, atomic_kind_set, & subroutine
1213 END SUBROUTINE calculate_atomic_block_dm
H A Dalmo_scf.F89 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,&
610 CALL calculate_atomic_block_dm(rho_ao, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddm_ls_scf_qs.F58 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,&
541 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, &
H A Dqs_initial_guess.F104 PUBLIC :: calculate_first_density_matrix, calculate_atomic_block_dm, calculate_mopac_dm
574 CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, &
990 SUBROUTINE calculate_atomic_block_dm(pmatrix, matrix_s, particle_set, atomic_kind_set, & subroutine
1120 END SUBROUTINE calculate_atomic_block_dm
H A Dalmo_scf.F83 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,&
599 CALL calculate_atomic_block_dm(rho_ao, &