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Searched refs:matrix_ks_kp (Results 1 – 25 of 38) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dnegf_env_types.F178 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp local
231 matrix_s_kp=matrix_s_kp, matrix_ks_kp=matrix_ks_kp, &
418 matrix_ks_kp=matrix_ks_kp, &
513 matrix_kp=matrix_ks_kp(ispin, :), &
574 matrix_ks_kp=matrix_ks_kp, &
664 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
670 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
731 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp local
744 matrix_ks_kp=matrix_ks_kp, &
794 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
[all …]
H A Dqs_scf_csr_write.F71 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp local
90 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints, matrix_ks_kp=matrix_ks_kp)
91 CALL write_matrix_csr(dft_section, matrix_to_print_kp=matrix_ks_kp, &
H A Dqs_ks_types.F353 … matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, & argument
379 POINTER :: matrix_h_kp, matrix_ks_kp, & local
444 IF (PRESENT(matrix_ks_kp)) matrix_ks_kp => get_2d_pointer(ks_env%matrix_ks)
609 … matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, & argument
630 POINTER :: matrix_h_kp, matrix_ks_kp, & local
666 IF (PRESENT(matrix_ks_kp)) CALL set_2d_pointer(ks_env%matrix_ks, matrix_ks_kp)
H A Dhfx_admm_utils.F441 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1353 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp local
1361 NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
1388 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
1395 … CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
H A Dqs_initial_guess.F168 … TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h_kp, matrix_ks_kp, matrix_s_kp, & local
190 NULLIFY (matrix_s_kp, matrix_h_kp, matrix_ks_kp, rho_ao_kp)
205 matrix_ks_kp=matrix_ks_kp, &
232 matrix_ks => matrix_ks_kp(:, 1)
H A Dqs_environment_types.F509 …matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp… argument
560 POINTER :: matrix_h_kp, matrix_ks_kp, & local
799 matrix_ks_kp=matrix_ks_kp, &
H A Dqs_ks_methods.F276 matrix_ks_kp=ks_matrix, &
1482 matrix_ks_kp=matrixkp_ks)
1506 CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
H A Dqs_local_properties.F226 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
H A Dqs_band_structure.F440 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
H A Dqs_scf_loop_utils.F340 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s)
H A Dqs_linres_methods.F1656 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp local
1662 NULLIFY (dft_control, para_env, matrix_ks_kp, rho_ao_kp)
1683 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
1688 … CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
H A Dqs_wannier90.F379 CALL get_qs_env(qs_env=qs_env_kp, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
H A Dqs_scf_output.F565 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
H A Dmp2.F226 matrix_ks_kp=matrix_ks_transl, &
1342 matrix_ks_kp=matrix_ks_transl, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dnegf_env_types.F178 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp local
231 matrix_s_kp=matrix_s_kp, matrix_ks_kp=matrix_ks_kp, &
418 matrix_ks_kp=matrix_ks_kp, &
513 matrix_kp=matrix_ks_kp(ispin, :), &
574 matrix_ks_kp=matrix_ks_kp, &
664 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
670 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
731 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp local
744 matrix_ks_kp=matrix_ks_kp, &
794 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
[all …]
H A Dqs_ks_types.F353 … matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, & argument
379 POINTER :: matrix_h_kp, matrix_ks_kp, & local
444 IF (PRESENT(matrix_ks_kp)) matrix_ks_kp => get_2d_pointer(ks_env%matrix_ks)
609 … matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, & argument
630 POINTER :: matrix_h_kp, matrix_ks_kp, & local
666 IF (PRESENT(matrix_ks_kp)) CALL set_2d_pointer(ks_env%matrix_ks, matrix_ks_kp)
H A Dhfx_admm_utils.F317 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
982 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp local
990 NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
1017 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
1024 … CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
H A Dqs_initial_guess.F162 … TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h_kp, matrix_ks_kp, matrix_s_kp, & local
182 NULLIFY (matrix_s_kp, matrix_h_kp, matrix_ks_kp, rho_ao_kp)
196 matrix_ks_kp=matrix_ks_kp, &
218 matrix_ks => matrix_ks_kp(:, 1)
H A Dqs_environment_types.F497 …matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp… argument
548 POINTER :: matrix_h_kp, matrix_ks_kp, & local
779 matrix_ks_kp=matrix_ks_kp, &
H A Dqs_ks_methods.F272 matrix_ks_kp=ks_matrix, &
1462 matrix_ks_kp=matrixkp_ks)
1486 CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
H A Dqs_local_properties.F221 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
H A Dqs_band_structure.F421 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
H A Dqs_scf_loop_utils.F306 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s)
H A Dqs_wannier90.F379 CALL get_qs_env(qs_env=qs_env_kp, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
H A Dqs_scf_output.F554 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)

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