/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | generic_os_integrals.F | 297 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 …]
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H A D | qs_overlap.F | 154 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),…
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H A D | qs_kinetic.F | 127 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), &
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H A D | commutator_rkinetic.F | 92 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)
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H A D | xtb_coulomb.F | 829 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.)
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H A D | xtb_matrices.F | 153 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.)
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H A D | xas_methods.F | 1423 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))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | generic_os_integrals.F | 297 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 …]
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H A D | qs_overlap.F | 201 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, &
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H A D | qs_kinetic.F | 171 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), &
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H A D | commutator_rkinetic.F | 92 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)
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H A D | xtb_coulomb.F | 829 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.)
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H A D | xtb_matrices.F | 153 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.)
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H A D | xas_methods.F | 1423 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))
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