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Searched refs:basis_set_list (Results 1 – 25 of 47) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_operators_ao.F137 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 Dqs_kinetic.F175 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 Dqs_fermi_contact.F97 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 Dqs_integral_utils.F158 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 Dqs_spin_orbit.F97 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 Dqs_elec_field.F98 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 Dqs_moments.F187 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 Dec_efield_local.F176 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 Dcore_ppl.F182 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 Dcommutator_rkinetic.F93 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 Dqs_fb_env_methods.F797 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 Dqs_efield_local.F179 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 Dkg_tnadd_mat.F121 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 Dqs_operators_ao.F137 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 Dqs_kinetic.F131 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 Dqs_fermi_contact.F97 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 Dqs_integral_utils.F158 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 Dqs_elec_field.F98 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 Dqs_spin_orbit.F97 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 Dqs_moments.F180 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 Dcore_ppl.F172 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 Dcommutator_rkinetic.F93 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 Dqs_fb_env_methods.F797 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 Dqs_efield_local.F179 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 Dkg_tnadd_mat.F121 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)

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