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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_energy_matrix_w.F75 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)
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, &
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 …]
H A Dqs_basis_gradient.F145 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)
H A Dqs_scf_csr_write.F123 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, &
H A Dqs_ks_types.F353 … 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)
H A Dqs_energy_utils.F99 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)
H A Dqs_rho_methods.F109 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
H A Dqs_core_hamiltonian.F251 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)
H A Dqs_commutators.F78 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
H A Dqs_ks_methods.F275 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
H A Dxtb_ehess.F121 matrix_s_kp=matrix_s, &
322 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s, natom=natom)
H A Dmp2.F177 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)
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)
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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_energy_matrix_w.F75 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)
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, &
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 …]
H A Dqs_basis_gradient.F145 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)
H A Dqs_ks_types.F353 … 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)
H A Dqs_energy_utils.F99 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)
H A Dqs_rho_methods.F106 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
H A Dqs_core_hamiltonian.F251 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)
H A Dqs_commutators.F78 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
H A Dqs_ks_methods.F271 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
H A Dxtb_ehess.F121 matrix_s_kp=matrix_s, &
322 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s, natom=natom)
H A Dmp2.F180 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)
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)
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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