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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_interactions.F386 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pgf_radius, zet local
404 pgf_radius=pgf_radius, &
413 pgf_radius(ipgf, iset) = 0.0_dp
418 pgf_radius(ipgf, iset) = MAX(pgf_radius(ipgf, iset), &
425 set_radius(iset) = MAX(set_radius(iset), pgf_radius(ipgf, iset))
431 pgf_radius=pgf_radius, &
626 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pgf_radius local
753 pgf_radius=pgf_radius)
761 pgf_radius=pgf_radius)
769 pgf_radius=pgf_radius)
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H A Dgeneric_os_integrals.F306 rpgfa => fba%pgf_radius
317 rpgfb => fbb%pgf_radius
547 rpgfa => oba%pgf_radius
558 rpgfb => obb%pgf_radius
570 rpgfca => fba%pgf_radius
709 rpgfa => oba%pgf_radius
720 rpgfb => obb%pgf_radius
732 rpgfcb => fbb%pgf_radius
861 rpgfa => oba%pgf_radius
872 rpgfb => obb%pgf_radius
H A Dshg_integrals_test.F541 oba%pgf_radius(:, :) = 1.0E+09_dp
542 obb%pgf_radius(:, :) = 1.0E+09_dp
710 oba%pgf_radius(:, :) = 1.0E+09_dp
711 obb%pgf_radius(:, :) = 1.0E+09_dp
719 fba%pgf_radius(:, :) = 1.0E+09_dp
728 fbb%pgf_radius(:, :) = 1.0E+09_dp
H A Dpao_linpot_rotinv.F181 rpgfa1 => basis_set%pgf_radius(:, iset)
190 rpgfa2 => basis_set%pgf_radius(:, jset)
419 rpgfa1 => basis_set%pgf_radius(:, iset)
428 rpgfa2 => basis_set%pgf_radius(:, jset)
H A Dqs_operators_ao.F162 rpgfa => basis_set_a%pgf_radius
173 rpgfb => basis_set_b%pgf_radius
518 rpgfa => basis_set_a%pgf_radius
529 rpgfb => basis_set_b%pgf_radius
896 rpgfa => basis_set_a%pgf_radius
907 rpgfb => basis_set_b%pgf_radius
1174 rpgfa => basis_set_a%pgf_radius
1184 rpgfb => basis_set_b%pgf_radius
1453 rpgfa => basis_set_a%pgf_radius
1464 rpgfb => basis_set_b%pgf_radius
H A Dqs_overlap.F356 rpgfa => basis_set_a%pgf_radius
367 rpgfb => basis_set_b%pgf_radius
670 rpgfa => basis_set_a%pgf_radius
681 rpgfb => basis_set_b%pgf_radius
878 rpgfa => basis_set_a%pgf_radius
889 rpgfb => basis_set_b%pgf_radius
H A Dqs_fermi_contact.F170 rpgfa => basis_set_a%pgf_radius
181 rpgfb => basis_set_b%pgf_radius
H A Dqs_spin_orbit.F170 rpgfa => basis_set_a%pgf_radius
181 rpgfb => basis_set_b%pgf_radius
H A Dqs_elec_field.F173 rpgfa => basis_set_a%pgf_radius
184 rpgfb => basis_set_b%pgf_radius
H A Dqs_o3c_methods.F125 rpgfa => basis_set_a%pgf_radius
136 rpgfb => basis_set_b%pgf_radius
147 rpgfc => basis_set_c%pgf_radius
H A Dcommutator_rkinetic.F146 rpgfa => basis_set_a%pgf_radius
157 rpgfb => basis_set_b%pgf_radius
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_interactions.F387 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pgf_radius, zet local
405 pgf_radius=pgf_radius, &
414 pgf_radius(ipgf, iset) = 0.0_dp
419 pgf_radius(ipgf, iset) = MAX(pgf_radius(ipgf, iset), &
428 set_radius(iset) = MAX(set_radius(iset), pgf_radius(ipgf, iset))
434 pgf_radius=pgf_radius, &
629 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pgf_radius local
756 pgf_radius=pgf_radius)
764 pgf_radius=pgf_radius)
772 pgf_radius=pgf_radius)
[all …]
H A Dgeneric_os_integrals.F306 rpgfa => fba%pgf_radius
317 rpgfb => fbb%pgf_radius
547 rpgfa => oba%pgf_radius
558 rpgfb => obb%pgf_radius
570 rpgfca => fba%pgf_radius
709 rpgfa => oba%pgf_radius
720 rpgfb => obb%pgf_radius
732 rpgfcb => fbb%pgf_radius
861 rpgfa => oba%pgf_radius
872 rpgfb => obb%pgf_radius
H A Dqs_o3c_methods.F144 rpgfa => basis_set_a%pgf_radius
155 rpgfb => basis_set_b%pgf_radius
166 rpgfc => basis_set_c%pgf_radius
523 rpgf_a => basis_set_a%pgf_radius
534 rpgf_b => basis_set_b%pgf_radius
545 rpgf_c => basis_set_c%pgf_radius
H A Dshg_integrals_test.F541 oba%pgf_radius(:, :) = 1.0E+09_dp
542 obb%pgf_radius(:, :) = 1.0E+09_dp
710 oba%pgf_radius(:, :) = 1.0E+09_dp
711 obb%pgf_radius(:, :) = 1.0E+09_dp
719 fba%pgf_radius(:, :) = 1.0E+09_dp
728 fbb%pgf_radius(:, :) = 1.0E+09_dp
H A Dpao_linpot_rotinv.F181 rpgfa1 => basis_set%pgf_radius(:, iset)
190 rpgfa2 => basis_set%pgf_radius(:, jset)
419 rpgfa1 => basis_set%pgf_radius(:, iset)
428 rpgfa2 => basis_set%pgf_radius(:, jset)
H A Dqs_operators_ao.F162 rpgfa => basis_set_a%pgf_radius
173 rpgfb => basis_set_b%pgf_radius
518 rpgfa => basis_set_a%pgf_radius
529 rpgfb => basis_set_b%pgf_radius
896 rpgfa => basis_set_a%pgf_radius
907 rpgfb => basis_set_b%pgf_radius
1174 rpgfa => basis_set_a%pgf_radius
1184 rpgfb => basis_set_b%pgf_radius
1453 rpgfa => basis_set_a%pgf_radius
1464 rpgfb => basis_set_b%pgf_radius
H A Dqs_overlap.F293 rpgfa => basis_set_a%pgf_radius
304 rpgfb => basis_set_b%pgf_radius
573 rpgfa => basis_set_a%pgf_radius
584 rpgfb => basis_set_b%pgf_radius
753 rpgfa => basis_set_a%pgf_radius
764 rpgfb => basis_set_b%pgf_radius
H A Dqs_fermi_contact.F170 rpgfa => basis_set_a%pgf_radius
181 rpgfb => basis_set_b%pgf_radius
H A Dqs_elec_field.F173 rpgfa => basis_set_a%pgf_radius
184 rpgfb => basis_set_b%pgf_radius
H A Dqs_spin_orbit.F170 rpgfa => basis_set_a%pgf_radius
181 rpgfb => basis_set_b%pgf_radius
H A Dcommutator_rkinetic.F146 rpgfa => basis_set_a%pgf_radius
157 rpgfb => basis_set_b%pgf_radius
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dbasis_set_types.F177 NULLIFY (gto_basis_set%pgf_radius)
223 DEALLOCATE (gto_basis_set%pgf_radius)
300 bout%pgf_radius = bin%pgf_radius
479 ALLOCATE (pbasis%pgf_radius(mpgf, nset))
480 pbasis%pgf_radius = 0.0_dp
611 CALL reallocate(bout%pgf_radius, 1, maxpgf, 1, nset)
726 IF (PRESENT(pgf_radius)) pgf_radius => gto_basis_set%pgf_radius
978 rpgfa => gto_basis_set%pgf_radius(1:npgfa, iset)
1620 CALL reallocate(gto_basis_set%pgf_radius, 1, maxpgf, 1, nset)
1915 IF (PRESENT(pgf_radius)) gto_basis_set%pgf_radius(:, :) = pgf_radius(:, :)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dbasis_set_types.F182 NULLIFY (gto_basis_set%pgf_radius)
228 DEALLOCATE (gto_basis_set%pgf_radius)
305 bout%pgf_radius = bin%pgf_radius
484 ALLOCATE (pbasis%pgf_radius(mpgf, nset))
485 pbasis%pgf_radius = 0.0_dp
616 CALL reallocate(bout%pgf_radius, 1, maxpgf, 1, nset)
731 IF (PRESENT(pgf_radius)) pgf_radius => gto_basis_set%pgf_radius
983 rpgfa => gto_basis_set%pgf_radius(1:npgfa, iset)
1928 IF (PRESENT(pgf_radius)) gto_basis_set%pgf_radius(:, :) = pgf_radius(:, :)
2535 CALL reallocate(gto_basis_set%pgf_radius, 1, ngs, 1, nset)
[all …]
H A Daux_basis_set.F214 ALLOCATE (aux_basis%pgf_radius(maxpgf, nsets))
216 aux_basis%pgf_radius = 0.0_dp

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