/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_operators_ao.F | 137 ALLOCATE (basis_set_list(nkind)) 144 NULLIFY (basis_set_list(ikind)%gto_basis_set) 264 DEALLOCATE (intab, work, integral, basis_set_list) 492 ALLOCATE (basis_set_list(nkind)) 631 DEALLOCATE (intab, work, integral, basis_set_list) 870 ALLOCATE (basis_set_list(nkind)) 1040 DEALLOCATE (difab, work, basis_set_list) 1148 ALLOCATE (basis_set_list(nkind)) 1281 DEALLOCATE (mab, work, basis_set_list) 1427 ALLOCATE (basis_set_list(nkind)) [all …]
|
H A D | qs_kinetic.F | 175 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 222 ALLOCATE (basis_set_list(nkind)) 223 CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set) 227 CALL create_sab_matrix(ks_env, matrixkp_t, matrix_name, basis_set_list, basis_set_list, & 231 CALL create_sab_matrix(ks_env, matrix_t, matrix_name, basis_set_list, basis_set_list, & 289 basis_set_a => basis_set_list(ikind)%gto_basis_set 291 basis_set_b => basis_set_list(jkind)%gto_basis_set 467 DEALLOCATE (basis_set_list)
|
H A D | qs_fermi_contact.F | 97 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 144 ALLOCATE (basis_set_list(nkind)) 149 basis_set_list(ikind)%gto_basis_set => basis_set_a 151 NULLIFY (basis_set_list(ikind)%gto_basis_set) 158 basis_set_a => basis_set_list(ikind)%gto_basis_set 160 basis_set_b => basis_set_list(jkind)%gto_basis_set 268 DEALLOCATE (basis_set_list)
|
H A D | qs_integral_utils.F | 158 SUBROUTINE basis_set_list_setup(basis_set_list, basis_type, qs_kind_set) argument 160 TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_set_list local 176 NULLIFY (basis_set_list(ikind)%gto_basis_set) 177 IF (ASSOCIATED(basis_set)) basis_set_list(ikind)%gto_basis_set => basis_set
|
H A D | qs_spin_orbit.F | 97 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 144 ALLOCATE (basis_set_list(nkind)) 149 basis_set_list(ikind)%gto_basis_set => basis_set_a 151 NULLIFY (basis_set_list(ikind)%gto_basis_set) 158 basis_set_a => basis_set_list(ikind)%gto_basis_set 160 basis_set_b => basis_set_list(jkind)%gto_basis_set 274 DEALLOCATE (basis_set_list)
|
H A D | qs_elec_field.F | 98 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 147 ALLOCATE (basis_set_list(nkind)) 152 basis_set_list(ikind)%gto_basis_set => basis_set_a 154 NULLIFY (basis_set_list(ikind)%gto_basis_set) 161 basis_set_a => basis_set_list(ikind)%gto_basis_set 163 basis_set_b => basis_set_list(jkind)%gto_basis_set 275 DEALLOCATE (basis_set_list)
|
H A D | qs_moments.F | 187 ALLOCATE (basis_set_list(nkind)) 323 DEALLOCATE (mab, basis_set_list) 428 ALLOCATE (basis_set_list(nkind)) 605 DEALLOCATE (basis_set_list) 712 ALLOCATE (basis_set_list(nkind)) 832 DEALLOCATE (mab, basis_set_list) 908 ALLOCATE (basis_set_list(nkind)) 1009 DEALLOCATE (basis_set_list) 1082 ALLOCATE (basis_set_list(nkind)) 1095 basis=basis_set_list) [all …]
|
H A D | ec_efield_local.F | 176 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 242 ALLOCATE (basis_set_list(nkind)) 247 basis_set_list(ikind)%gto_basis_set => basis_set_a 249 NULLIFY (basis_set_list(ikind)%gto_basis_set) 257 basis_set_a => basis_set_list(ikind)%gto_basis_set 259 basis_set_b => basis_set_list(jkind)%gto_basis_set 370 DEALLOCATE (basis_set_list)
|
H A D | core_ppl.F | 182 ALLOCATE (basis_set_list(nkind)) 186 basis_set_list(ikind)%gto_basis_set => basis_set_a 188 NULLIFY (basis_set_list(ikind)%gto_basis_set) 255 basis_set_a => basis_set_list(ikind)%gto_basis_set 257 basis_set_b => basis_set_list(jkind)%gto_basis_set 508 DEALLOCATE (basis_set_list) 624 ALLOCATE (basis_set_list(nkind)) 628 basis_set_list(ikind)%gto_basis_set => basis_set 630 NULLIFY (basis_set_list(ikind)%gto_basis_set) 672 basis_set => basis_set_list(ikind)%gto_basis_set [all …]
|
H A D | commutator_rkinetic.F | 93 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 107 ALLOCATE (basis_set_list(nkind)) 108 CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set) 135 basis_set_a => basis_set_list(ikind)%gto_basis_set 137 basis_set_b => basis_set_list(jkind)%gto_basis_set 239 DEALLOCATE (basis_set_list)
|
H A D | qs_fb_env_methods.F | 797 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 821 ALLOCATE (basis_set_list(nkinds)) 823 CALL basis_set_list_setup(basis_set_list, "AUX_FIT", qs_kind_set) 825 CALL basis_set_list_setup(basis_set_list, "ORB", qs_kind_set) 829 basis_set => basis_set_list(ikind)%gto_basis_set 838 DEALLOCATE (basis_set_list) 1017 ALLOCATE (basis_set_list(nkinds)) 1021 CALL basis_set_list_setup(basis_set_list, "ORB", qs_kind_set) 1029 basis_set => basis_set_list(ikind)%gto_basis_set 1072 basis_set => basis_set_list(ikind)%gto_basis_set [all …]
|
H A D | qs_efield_local.F | 179 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 256 ALLOCATE (basis_set_list(nkind)) 261 basis_set_list(ikind)%gto_basis_set => basis_set_a 263 NULLIFY (basis_set_list(ikind)%gto_basis_set) 271 basis_set_a => basis_set_list(ikind)%gto_basis_set 273 basis_set_b => basis_set_list(jkind)%gto_basis_set 383 DEALLOCATE (basis_set_list)
|
H A D | kg_tnadd_mat.F | 121 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 173 ALLOCATE (basis_set_list(nkind)) 177 basis_set_list(ikind)%gto_basis_set => basis_set_a 179 NULLIFY (basis_set_list(ikind)%gto_basis_set) 244 basis_set_a => basis_set_list(ikind)%gto_basis_set 246 basis_set_b => basis_set_list(jkind)%gto_basis_set 483 DEALLOCATE (atom_of_kind, basis_set_list)
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_operators_ao.F | 137 ALLOCATE (basis_set_list(nkind)) 144 NULLIFY (basis_set_list(ikind)%gto_basis_set) 264 DEALLOCATE (intab, work, integral, basis_set_list) 492 ALLOCATE (basis_set_list(nkind)) 631 DEALLOCATE (intab, work, integral, basis_set_list) 870 ALLOCATE (basis_set_list(nkind)) 1040 DEALLOCATE (difab, work, basis_set_list) 1148 ALLOCATE (basis_set_list(nkind)) 1281 DEALLOCATE (mab, work, basis_set_list) 1427 ALLOCATE (basis_set_list(nkind)) [all …]
|
H A D | qs_kinetic.F | 131 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 176 ALLOCATE (basis_set_list(nkind)) 177 CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set) 181 CALL create_sab_matrix(ks_env, matrixkp_t, matrix_name, basis_set_list, basis_set_list, & 185 CALL create_sab_matrix(ks_env, matrix_t, matrix_name, basis_set_list, basis_set_list, & 231 basis_set_a => basis_set_list(ikind)%gto_basis_set 233 basis_set_b => basis_set_list(jkind)%gto_basis_set 383 DEALLOCATE (basis_set_list)
|
H A D | qs_fermi_contact.F | 97 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 144 ALLOCATE (basis_set_list(nkind)) 149 basis_set_list(ikind)%gto_basis_set => basis_set_a 151 NULLIFY (basis_set_list(ikind)%gto_basis_set) 158 basis_set_a => basis_set_list(ikind)%gto_basis_set 160 basis_set_b => basis_set_list(jkind)%gto_basis_set 268 DEALLOCATE (basis_set_list)
|
H A D | qs_integral_utils.F | 158 SUBROUTINE basis_set_list_setup(basis_set_list, basis_type, qs_kind_set) argument 160 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 176 NULLIFY (basis_set_list(ikind)%gto_basis_set) 177 IF (ASSOCIATED(basis_set)) basis_set_list(ikind)%gto_basis_set => basis_set
|
H A D | qs_elec_field.F | 98 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 147 ALLOCATE (basis_set_list(nkind)) 152 basis_set_list(ikind)%gto_basis_set => basis_set_a 154 NULLIFY (basis_set_list(ikind)%gto_basis_set) 161 basis_set_a => basis_set_list(ikind)%gto_basis_set 163 basis_set_b => basis_set_list(jkind)%gto_basis_set 275 DEALLOCATE (basis_set_list)
|
H A D | qs_spin_orbit.F | 97 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 144 ALLOCATE (basis_set_list(nkind)) 149 basis_set_list(ikind)%gto_basis_set => basis_set_a 151 NULLIFY (basis_set_list(ikind)%gto_basis_set) 158 basis_set_a => basis_set_list(ikind)%gto_basis_set 160 basis_set_b => basis_set_list(jkind)%gto_basis_set 274 DEALLOCATE (basis_set_list)
|
H A D | qs_moments.F | 180 ALLOCATE (basis_set_list(nkind)) 187 NULLIFY (basis_set_list(ikind)%gto_basis_set) 317 DEALLOCATE (mab, basis_set_list) 416 ALLOCATE (basis_set_list(nkind)) 423 NULLIFY (basis_set_list(ikind)%gto_basis_set) 537 DEALLOCATE (mab, basis_set_list) 613 ALLOCATE (basis_set_list(nkind)) 714 DEALLOCATE (basis_set_list) 785 ALLOCATE (basis_set_list(nkind)) 798 basis=basis_set_list) [all …]
|
H A D | core_ppl.F | 172 ALLOCATE (basis_set_list(nkind)) 176 basis_set_list(ikind)%gto_basis_set => basis_set_a 178 NULLIFY (basis_set_list(ikind)%gto_basis_set) 230 basis_set_a => basis_set_list(ikind)%gto_basis_set 232 basis_set_b => basis_set_list(jkind)%gto_basis_set 485 DEALLOCATE (atom_of_kind, basis_set_list) 579 ALLOCATE (basis_set_list(nkind)) 583 basis_set_list(ikind)%gto_basis_set => basis_set 585 NULLIFY (basis_set_list(ikind)%gto_basis_set) 620 basis_set => basis_set_list(ikind)%gto_basis_set [all …]
|
H A D | commutator_rkinetic.F | 93 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 107 ALLOCATE (basis_set_list(nkind)) 108 CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set) 135 basis_set_a => basis_set_list(ikind)%gto_basis_set 137 basis_set_b => basis_set_list(jkind)%gto_basis_set 239 DEALLOCATE (basis_set_list)
|
H A D | qs_fb_env_methods.F | 797 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 821 ALLOCATE (basis_set_list(nkinds)) 823 CALL basis_set_list_setup(basis_set_list, "AUX_FIT", qs_kind_set) 825 CALL basis_set_list_setup(basis_set_list, "ORB", qs_kind_set) 829 basis_set => basis_set_list(ikind)%gto_basis_set 838 DEALLOCATE (basis_set_list) 1017 ALLOCATE (basis_set_list(nkinds)) 1021 CALL basis_set_list_setup(basis_set_list, "ORB", qs_kind_set) 1029 basis_set => basis_set_list(ikind)%gto_basis_set 1072 basis_set => basis_set_list(ikind)%gto_basis_set [all …]
|
H A D | qs_efield_local.F | 179 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 256 ALLOCATE (basis_set_list(nkind)) 261 basis_set_list(ikind)%gto_basis_set => basis_set_a 263 NULLIFY (basis_set_list(ikind)%gto_basis_set) 271 basis_set_a => basis_set_list(ikind)%gto_basis_set 273 basis_set_b => basis_set_list(jkind)%gto_basis_set 383 DEALLOCATE (basis_set_list)
|
H A D | kg_tnadd_mat.F | 121 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list local 173 ALLOCATE (basis_set_list(nkind)) 177 basis_set_list(ikind)%gto_basis_set => basis_set_a 179 NULLIFY (basis_set_list(ikind)%gto_basis_set) 244 basis_set_a => basis_set_list(ikind)%gto_basis_set 246 basis_set_b => basis_set_list(jkind)%gto_basis_set 483 DEALLOCATE (atom_of_kind, basis_set_list)
|