/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_interactions.F | 386 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) [all …]
|
H A D | generic_os_integrals.F | 306 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 D | shg_integrals_test.F | 541 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 D | pao_linpot_rotinv.F | 181 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 D | qs_operators_ao.F | 162 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 D | qs_overlap.F | 356 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 D | qs_fermi_contact.F | 170 rpgfa => basis_set_a%pgf_radius 181 rpgfb => basis_set_b%pgf_radius
|
H A D | qs_spin_orbit.F | 170 rpgfa => basis_set_a%pgf_radius 181 rpgfb => basis_set_b%pgf_radius
|
H A D | qs_elec_field.F | 173 rpgfa => basis_set_a%pgf_radius 184 rpgfb => basis_set_b%pgf_radius
|
H A D | qs_o3c_methods.F | 125 rpgfa => basis_set_a%pgf_radius 136 rpgfb => basis_set_b%pgf_radius 147 rpgfc => basis_set_c%pgf_radius
|
H A D | commutator_rkinetic.F | 146 rpgfa => basis_set_a%pgf_radius 157 rpgfb => basis_set_b%pgf_radius
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_interactions.F | 387 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 D | generic_os_integrals.F | 306 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 D | qs_o3c_methods.F | 144 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 D | shg_integrals_test.F | 541 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 D | pao_linpot_rotinv.F | 181 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 D | qs_operators_ao.F | 162 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 D | qs_overlap.F | 293 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 D | qs_fermi_contact.F | 170 rpgfa => basis_set_a%pgf_radius 181 rpgfb => basis_set_b%pgf_radius
|
H A D | qs_elec_field.F | 173 rpgfa => basis_set_a%pgf_radius 184 rpgfb => basis_set_b%pgf_radius
|
H A D | qs_spin_orbit.F | 170 rpgfa => basis_set_a%pgf_radius 181 rpgfb => basis_set_b%pgf_radius
|
H A D | commutator_rkinetic.F | 146 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 D | basis_set_types.F | 177 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 D | basis_set_types.F | 182 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 D | aux_basis_set.F | 214 ALLOCATE (aux_basis%pgf_radius(maxpgf, nsets)) 216 aux_basis%pgf_radius = 0.0_dp
|