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Searched refs:se_kind_a (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dse_fock_matrix_coulomb.F225 se_kind_list(ikind)%se_param => se_kind_a
236 se_kind_a => se_kind_list(ikind)%se_param
632 size_1c_int = SIZE(se_kind_a%w_mpole)
754 size_1c_int = SIZE(se_kind_a%w_mpole)
959 se_kind_list(ikind)%se_param => se_kind_a
970 se_kind_a => se_kind_list(ikind)%se_param
1326 se_kind_list(ikind)%se_param => se_kind_a
1337 se_kind_a => se_kind_list(ikind)%se_param
1457 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1460 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
[all …]
H A Dse_fock_matrix_exchange.F115 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_b local
156 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
157 se_kind_list(ikind)%se_param => se_kind_a
158 CALL get_se_param(se_kind_a, defined=defined, natorb=natorb_a)
167 se_kind_a => se_kind_list(ikind)%se_param
207 CALL fock1_2el(se_kind_a, p_block_tot, p_block_a, ks_block_a, factor=0.5_dp)
209 CALL fock1_2el(se_kind_a, p_block_tot, p_block_a, ks_block_a, factor=1.0_dp)
210 CALL fock1_2el(se_kind_a, p_block_tot, p_block_b, ks_block_b, factor=1.0_dp)
232 CALL dfock2E(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, &
236 CALL dfock2E(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, &
[all …]
H A Dqmmm_se_forces.F105 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
110 NULLIFY (se_kind_a, se_kind_mm, particles_qm)
150 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
151 CALL get_se_param(se_kind_a, &
166 se_kind_a, &
186 se_kind_a, &
214 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
215 CALL get_se_param(se_kind_a, &
257 SUBROUTINE deriv_se_qmmm_matrix_low(p_block_a, se_kind_a, se_kind_mm, & argument
310 CALL drotnuc(se_kind_a, se_kind_mm, rij, itype=itype, de1b=de1b, &
[all …]
H A Dse_core_core.F112 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_b local
169 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
170 se_kind_param(ikind)%se_param => se_kind_a
171 CALL get_se_param(se_kind_a, defined=defined)
179 se_kind_a => se_kind_param(ikind)%se_param
190 CALL corecore(se_kind_a, se_kind_b, rij, enuc=enuc, itype=itype, anag=anag, &
199 enucij = enucij + se_kind_a%expns3_int(jkind)%expns3%core_core*r3inv
207 … CALL dcorecore(se_kind_a, se_kind_b, rij, denuc=force_ab, itype=itype, delta=delta, &
214 force_ab = force_ab + se_kind_a%expns3_int(jkind)%expns3%core_core*dr3inv
236 CALL corecore(se_kind_a, se_kind_b, rij, enuc=enuc, itype=itype, anag=anag, &
H A Dqmmm_se_energy.F116 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
123 NULLIFY (se_kind_a, se_kind_mm, se_taper, particles_qm, ks_env, sab_orb)
179 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
180 CALL get_se_param(se_kind_a, &
195 se_kind_a, &
213 se_kind_a, &
273 SUBROUTINE build_se_qmmm_matrix_low(h_block_a, se_kind_a, se_kind_mm, potentials, & argument
279 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
325 CALL rotnuc(se_kind_a, se_kind_mm, rij, itype=itype, e1b=e1b, anag=anag, &
327 CALL corecore(se_kind_a, se_kind_mm, rij, itype=itype, enuc=enuc, anag=anag, &
[all …]
H A Dse_core_matrix.F116 TYPE(semi_empirical_type), POINTER :: se_kind_a local
207 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
208 CALL get_se_param(se_kind_a, defined=defined, natorb=natorb_a, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dse_fock_matrix_coulomb.F225 se_kind_list(ikind)%se_param => se_kind_a
236 se_kind_a => se_kind_list(ikind)%se_param
632 size_1c_int = SIZE(se_kind_a%w_mpole)
754 size_1c_int = SIZE(se_kind_a%w_mpole)
959 se_kind_list(ikind)%se_param => se_kind_a
970 se_kind_a => se_kind_list(ikind)%se_param
1326 se_kind_list(ikind)%se_param => se_kind_a
1337 se_kind_a => se_kind_list(ikind)%se_param
1457 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
1460 … se_kind_a%expns3_int(jkind)%expns3%e1b, se_kind_a%expns3_int(jkind)%expns3%e2a)
[all …]
H A Dse_fock_matrix_exchange.F115 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_b local
156 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
157 se_kind_list(ikind)%se_param => se_kind_a
158 CALL get_se_param(se_kind_a, defined=defined, natorb=natorb_a)
167 se_kind_a => se_kind_list(ikind)%se_param
207 CALL fock1_2el(se_kind_a, p_block_tot, p_block_a, ks_block_a, factor=0.5_dp)
209 CALL fock1_2el(se_kind_a, p_block_tot, p_block_a, ks_block_a, factor=1.0_dp)
210 CALL fock1_2el(se_kind_a, p_block_tot, p_block_b, ks_block_b, factor=1.0_dp)
232 CALL dfock2E(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, &
236 CALL dfock2E(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, &
[all …]
H A Dqmmm_se_forces.F105 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
110 NULLIFY (se_kind_a, se_kind_mm, particles_qm)
150 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
151 CALL get_se_param(se_kind_a, &
166 se_kind_a, &
186 se_kind_a, &
214 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
215 CALL get_se_param(se_kind_a, &
257 SUBROUTINE deriv_se_qmmm_matrix_low(p_block_a, se_kind_a, se_kind_mm, & argument
310 CALL drotnuc(se_kind_a, se_kind_mm, rij, itype=itype, de1b=de1b, &
[all …]
H A Dse_core_core.F112 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_b local
169 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
170 se_kind_param(ikind)%se_param => se_kind_a
171 CALL get_se_param(se_kind_a, defined=defined)
179 se_kind_a => se_kind_param(ikind)%se_param
190 CALL corecore(se_kind_a, se_kind_b, rij, enuc=enuc, itype=itype, anag=anag, &
199 enucij = enucij + se_kind_a%expns3_int(jkind)%expns3%core_core*r3inv
207 … CALL dcorecore(se_kind_a, se_kind_b, rij, denuc=force_ab, itype=itype, delta=delta, &
214 force_ab = force_ab + se_kind_a%expns3_int(jkind)%expns3%core_core*dr3inv
236 CALL corecore(se_kind_a, se_kind_b, rij, enuc=enuc, itype=itype, anag=anag, &
H A Dqmmm_se_energy.F116 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
123 NULLIFY (se_kind_a, se_kind_mm, se_taper, particles_qm, ks_env, sab_orb)
179 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
180 CALL get_se_param(se_kind_a, &
195 se_kind_a, &
213 se_kind_a, &
273 SUBROUTINE build_se_qmmm_matrix_low(h_block_a, se_kind_a, se_kind_mm, potentials, & argument
279 TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_mm local
325 CALL rotnuc(se_kind_a, se_kind_mm, rij, itype=itype, e1b=e1b, anag=anag, &
327 CALL corecore(se_kind_a, se_kind_mm, rij, itype=itype, enuc=enuc, anag=anag, &
[all …]
H A Dse_core_matrix.F116 TYPE(semi_empirical_type), POINTER :: se_kind_a local
207 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
208 CALL get_se_param(se_kind_a, defined=defined, natorb=natorb_a, &