/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | negf_env_types.F | 178 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 …]
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H A D | qs_scf_csr_write.F | 71 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, &
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H A D | qs_ks_types.F | 353 … 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)
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H A D | hfx_admm_utils.F | 441 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, &
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H A D | qs_initial_guess.F | 168 … 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)
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H A D | qs_environment_types.F | 509 …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, &
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H A D | qs_ks_methods.F | 276 matrix_ks_kp=ks_matrix, & 1482 matrix_ks_kp=matrixkp_ks) 1506 CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
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H A D | qs_local_properties.F | 226 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
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H A D | qs_band_structure.F | 440 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
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H A D | qs_scf_loop_utils.F | 340 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s)
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H A D | qs_linres_methods.F | 1656 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, &
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H A D | qs_wannier90.F | 379 CALL get_qs_env(qs_env=qs_env_kp, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
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H A D | qs_scf_output.F | 565 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
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H A D | mp2.F | 226 matrix_ks_kp=matrix_ks_transl, & 1342 matrix_ks_kp=matrix_ks_transl, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | negf_env_types.F | 178 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 …]
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H A D | qs_ks_types.F | 353 … 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)
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H A D | hfx_admm_utils.F | 317 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, &
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H A D | qs_initial_guess.F | 162 … 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)
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H A D | qs_environment_types.F | 497 …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, &
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H A D | qs_ks_methods.F | 272 matrix_ks_kp=ks_matrix, & 1462 matrix_ks_kp=matrixkp_ks) 1486 CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
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H A D | qs_local_properties.F | 221 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
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H A D | qs_band_structure.F | 421 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
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H A D | qs_scf_loop_utils.F | 306 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s)
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H A D | qs_wannier90.F | 379 CALL get_qs_env(qs_env=qs_env_kp, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
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H A D | qs_scf_output.F | 554 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
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