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Searched refs:scon_b (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dgeneric_os_integrals.F297 first_sgfa, first_sgfb, scon_a, scon_b, zeta, zetb)
319 scon_b => fbb%scon
375 scon_b(:, sgfb:), ncoa, ncob, nsgfa(iset), nsgfb(jset))
419 REAL(KIND=dp), DIMENSION(:, :), POINTER :: scon_a, scon_b, zeta, zetb local
424 first_sgfa, first_sgfb, scon_a, scon_b, zeta, zetb)
442 scon_b => fbb%scon
480 scon_b(:, sgfb:), ncoa, ncob, nsgfa(iset), nsgfb(jset))
537 set_radius_ca, rpgfa, rpgfb, rpgfca, scon_a, scon_b, scon_ca, &
560 scon_b => obb%scon
699 set_radius_cb, rpgfa, rpgfb, rpgfcb, scon_a, scon_b, scon_cb, &
[all …]
H A Dqs_overlap.F154 REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_block, rpgfa, rpgfb, scon_a, scon_b, & local
306 scon_b => basis_set_b%scon
397 …CALL decontraction(owork, pmat, scon_a(:, sgfa:), n1, nsgfa(iset), scon_b(:, sgfb:), n2, nsgfb(jse…
413 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=f, trans=trans)
495 REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, scon_a, scon_b, zeta, zetb local
586 scon_b => basis_set_b%scon
631 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=trans)
703 REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_block, rpgfa, rpgfb, scon_a, scon_b, & local
766 scon_b => basis_set_b%scon
823 …CALL decontraction(sab, pab, scon_a(:, sgfa:), n1, nsgfa(iset), scon_b(:, sgfb:), n2, nsgfb(jset),…
H A Dqs_kinetic.F127 scon_b, zeta, zetb local
255 scon_b => basis_set_b%scon
326 …CALL decontraction(kab, pab, scon_a(:, sgfa:), ncoa, nsgfa(iset), scon_b(:, sgfb:), ncob, nsgfb(js…
348 cb=scon_b(:, sgfb:), nb=ncob, mb=nsgfb(jset), &
H A Dcommutator_rkinetic.F92 rpgfb, scon_a, scon_b, zeta, zetb local
159 scon_b => basis_set_b%scon
217 cb=scon_b(:, sgfb:), nb=ncob, mb=nsgfb(jset), trans=trans)
H A Dxtb_coulomb.F829 REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, scon_a, scon_b, zeta, zetb local
932 scon_b => basis_set_b%scon
955 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.)
H A Dxtb_matrices.F153 scon_a, scon_b, wblock, zeta, zetb local
532 scon_b => basis_set_b%scon
560 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.)
565 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.)
H A Dxas_methods.F1423 REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, scon_a, scon_b, sphi_a, & local
1438 sphi=sphi_b, scon=scon_b, zet=zetb, first_sgf=first_sgfb, &
1463 cb=scon_b(:, sgfb:), nb=nb, mb=nsgfb_set(jset))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dgeneric_os_integrals.F297 first_sgfa, first_sgfb, scon_a, scon_b, zeta, zetb)
319 scon_b => fbb%scon
375 scon_b(:, sgfb:), ncoa, ncob, nsgfa(iset), nsgfb(jset))
419 REAL(KIND=dp), DIMENSION(:, :), POINTER :: scon_a, scon_b, zeta, zetb local
424 first_sgfa, first_sgfb, scon_a, scon_b, zeta, zetb)
442 scon_b => fbb%scon
480 scon_b(:, sgfb:), ncoa, ncob, nsgfa(iset), nsgfb(jset))
537 set_radius_ca, rpgfa, rpgfb, rpgfca, scon_a, scon_b, scon_ca, &
560 scon_b => obb%scon
699 set_radius_cb, rpgfa, rpgfb, rpgfcb, scon_a, scon_b, scon_cb, &
[all …]
H A Dqs_overlap.F201 REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_block, rpgfa, rpgfb, scon_a, scon_b, & local
369 scon_b => basis_set_b%scon
463 … CALL decontraction(owork, pmat, scon_a(:, sgfa:), n1, nsgfa(iset), scon_b(:, sgfb:), n2, &
477 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=f, trans=trans)
582 REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, scon_a, scon_b, zeta, zetb local
683 scon_b => basis_set_b%scon
731 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=trans)
811 REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_block, rpgfa, rpgfb, scon_a, scon_b, & local
891 scon_b => basis_set_b%scon
938 … CALL decontraction(sab, pab, scon_a(:, sgfa:), n1, nsgfa(iset), scon_b(:, sgfb:), n2, &
H A Dqs_kinetic.F171 scon_b, zeta, zetb local
317 scon_b => basis_set_b%scon
391 …CALL decontraction(kab, pab, scon_a(:, sgfa:), ncoa, nsgfa(iset), scon_b(:, sgfb:), ncob, nsgfb(js…
411 cb=scon_b(:, sgfb:), nb=ncob, mb=nsgfb(jset), &
H A Dcommutator_rkinetic.F92 rpgfb, scon_a, scon_b, zeta, zetb local
159 scon_b => basis_set_b%scon
217 cb=scon_b(:, sgfb:), nb=ncob, mb=nsgfb(jset), trans=trans)
H A Dxtb_coulomb.F829 REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, scon_a, scon_b, zeta, zetb local
932 scon_b => basis_set_b%scon
955 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.)
H A Dxtb_matrices.F153 scon_a, scon_b, wblock, zeta, zetb local
533 scon_b => basis_set_b%scon
561 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.)
566 … cb=scon_b(:, sgfb:), nb=n2, mb=nsgfb(jset), fscale=1.0_dp, trans=.FALSE.)
H A Dxas_methods.F1423 REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, scon_a, scon_b, sphi_a, & local
1438 sphi=sphi_b, scon=scon_b, zet=zetb, first_sgf=first_sgfb, &
1463 cb=scon_b(:, sgfb:), nb=nb, mb=nsgfb_set(jset))