/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_energy_matrix_w.F | 75 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrix_w_kp local 97 matrix_s_kp=matrix_s_kp, & 117 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
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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, & 419 matrix_s_kp=matrix_s_kp, & 487 CALL dbcsr_copy(matrix_s_ref, matrix_s_kp(1, 1)%matrix) 502 matrix_kp=matrix_s_kp(1, :), & 575 matrix_s_kp=matrix_s_kp, & 691 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, & 697 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, & 745 matrix_s_kp=matrix_s_kp, & 802 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, & [all …]
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H A D | qs_basis_gradient.F | 145 CALL get_qs_env(qs_env, ks_env=ks_env, matrix_s_kp=matrix_s, dft_control=dft_control) 285 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local 314 CALL get_qs_env(qs_env, mos=mos, rho=rho, matrix_s_kp=matrix_s_kp) 319 CALL make_basis_sm(mo_coeff, nmo, matrix_s_kp(1, 1)%matrix)
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H A D | qs_scf_csr_write.F | 123 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp local 142 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints, matrix_s_kp=matrix_s_kp) 143 CALL write_matrix_csr(dft_section, matrix_to_print_kp=matrix_s_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 381 matrix_s_kp, matrix_w_kp, & local 445 IF (PRESENT(matrix_s_kp)) matrix_s_kp => get_2d_pointer(ks_env%matrix_s) 609 … matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, & argument 632 matrix_s_kp, matrix_w_kp, & local 672 IF (PRESENT(matrix_s_kp)) CALL set_2d_pointer(ks_env%matrix_s, matrix_s_kp)
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H A D | qs_energy_utils.F | 99 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrix_w_kp local 121 matrix_s_kp=matrix_s_kp, & 141 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
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H A D | qs_rho_methods.F | 109 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local 123 NULLIFY (pw_env, auxbas_pw_pool, matrix_s, matrix_s_kp, dft_control) 149 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s_kp, sab_orb=sab_orb) 150 refmatrix => matrix_s_kp(1, 1)%matrix
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H A D | qs_core_hamiltonian.F | 251 CALL get_qs_env(qs_env=qs_env, kinetic_kp=matrix_t, matrix_s_kp=matrix_s) 409 CALL set_ks_env(ks_env, matrix_s_kp=matrix_s, kinetic_kp=matrix_t, matrix_h_kp=matrix_h) 614 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s) 628 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s)
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H A D | qs_commutators.F | 78 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
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H A D | qs_ks_methods.F | 275 matrix_s_kp=matrix_s, & 1467 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrixkp_ks local 1474 … NULLIFY (dft_control, ks_env, matrix_s_kp, matrix_s_aux_fit, sab_orb, sab_aux_fit, matrixkp_ks) 1478 matrix_s_kp=matrix_s_kp, & 1487 refmatrix => matrix_s_kp(1, 1)%matrix
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H A D | xtb_ehess.F | 121 matrix_s_kp=matrix_s, & 322 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s, natom=natom)
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H A D | mp2.F | 177 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_transl, matrix_s_kp local 227 matrix_s_kp=matrix_s_kp, & 231 matrix_s_kp, matrix_ks_transl, kpoints) 1931 SUBROUTINE get_gamma(matrix_s, matrix_ks, mos, matrix_s_kp, matrix_ks_transl, kpoints) argument 1935 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrix_ks_transl local 1943 matrix_s(1:1) => matrix_s_kp(1:1, 1)
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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) 203 matrix_s_kp=matrix_s_kp, & 230 s_sparse => matrix_s_kp(:, 1) 559 CALL copy_dbcsr_to_fm(matrix_s_kp(1, 1)%matrix, ortho)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_energy_matrix_w.F | 75 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrix_w_kp local 97 matrix_s_kp=matrix_s_kp, & 117 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
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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, & 419 matrix_s_kp=matrix_s_kp, & 487 CALL dbcsr_copy(matrix_s_ref, matrix_s_kp(1, 1)%matrix) 502 matrix_kp=matrix_s_kp(1, :), & 575 matrix_s_kp=matrix_s_kp, & 691 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, & 697 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, & 745 matrix_s_kp=matrix_s_kp, & 802 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, & [all …]
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H A D | qs_basis_gradient.F | 145 CALL get_qs_env(qs_env, ks_env=ks_env, matrix_s_kp=matrix_s, dft_control=dft_control) 285 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local 314 CALL get_qs_env(qs_env, mos=mos, rho=rho, matrix_s_kp=matrix_s_kp) 319 CALL make_basis_sm(mo_coeff, nmo, matrix_s_kp(1, 1)%matrix)
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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 381 matrix_s_kp, matrix_w_kp, & local 445 IF (PRESENT(matrix_s_kp)) matrix_s_kp => get_2d_pointer(ks_env%matrix_s) 609 … matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, & argument 632 matrix_s_kp, matrix_w_kp, & local 672 IF (PRESENT(matrix_s_kp)) CALL set_2d_pointer(ks_env%matrix_s, matrix_s_kp)
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H A D | qs_energy_utils.F | 99 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrix_w_kp local 121 matrix_s_kp=matrix_s_kp, & 141 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
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H A D | qs_rho_methods.F | 106 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp local 120 NULLIFY (pw_env, auxbas_pw_pool, matrix_s, matrix_s_kp, dft_control) 146 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s_kp, sab_orb=sab_orb) 147 refmatrix => matrix_s_kp(1, 1)%matrix
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H A D | qs_core_hamiltonian.F | 251 CALL get_qs_env(qs_env=qs_env, kinetic_kp=matrix_t, matrix_s_kp=matrix_s) 411 CALL set_ks_env(ks_env, matrix_s_kp=matrix_s, kinetic_kp=matrix_t, matrix_h_kp=matrix_h) 616 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s) 630 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s)
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H A D | qs_commutators.F | 78 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
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H A D | qs_ks_methods.F | 271 matrix_s_kp=matrix_s, & 1447 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrixkp_ks local 1454 … NULLIFY (dft_control, ks_env, matrix_s_kp, matrix_s_aux_fit, sab_orb, sab_aux_fit, matrixkp_ks) 1458 matrix_s_kp=matrix_s_kp, & 1467 refmatrix => matrix_s_kp(1, 1)%matrix
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H A D | xtb_ehess.F | 121 matrix_s_kp=matrix_s, & 322 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s, natom=natom)
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H A D | mp2.F | 180 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_transl, matrix_s_kp local 230 matrix_s_kp=matrix_s_kp, & 234 matrix_s_kp, matrix_ks_transl, kpoints) 1930 SUBROUTINE get_gamma(matrix_s, matrix_ks, mos, matrix_s_kp, matrix_ks_transl, kpoints) argument 1934 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrix_ks_transl local 1942 matrix_s(1:1) => matrix_s_kp(1:1, 1)
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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) 194 matrix_s_kp=matrix_s_kp, & 216 s_sparse => matrix_s_kp(:, 1) 508 CALL copy_dbcsr_to_fm(matrix_s_kp(1, 1)%matrix, ortho)
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