| /dports/science/bagel/bagel-1.2.2/src/ci/fci/ |
| H A D | fci_rdmderiv.cc | 111 const int klij = kl_ + ij_ * norb2; in compute() local
121 emat_->element(iJ-offset_, klij) += sign * dmat_->element(iI, ij_); in compute()
133 emat_->element(iJ-offset_, klij) += sign * dmat_->element(iI, ij_); in compute()
164 const size_t klij = kl + ij * norb2; in rdm2deriv_offset() local
167 emat->element(iJ, klij) = emat->element(iJ, ijkl); in rdm2deriv_offset()
200 const int klij = kl_ + ij_ * norb2; in compute() local
211 fock_fbra_->element(iJ-offset_, klij) += sign * fock_ebra_mat_->element(iI, ij_); in compute()
223 fock_fbra_->element(iJ-offset_, klij) += sign * fock_ebra_mat_->element(iI, ij_); in compute()
235 fock_fbra_->element(iJ, klij) -= ebra_->element(iJ, ijkn) * fock_->element(l, n); in compute()
315 const size_t klij = kl + ij * norb2; in rdm3deriv() local
[all …]
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| H A D | fci_rdm.cc | 311 int klij = kl + ij*norb2; in rdm34() local
313 tmp3_full->element(mn, klij) = tmp3->element(mn, no); in rdm34()
334 int klij = kl+ij*norb2; in rdm34() local
341 tmp4_full->element(klij, mnop) = tmp4->element(nklij, nmnop); in rdm34()
343 tmp4_full->element(klij, opmn) = tmp4->element(nklij, nmnop); in rdm34()
512 size_t klij = kl + ij*norb2; in rdm34f() local
515 eket_full->element(iI, klij) = eket_half->element(iI, no); in rdm34f()
538 size_t klij = kl + ij*norb2; in rdm34f() local
540 tmp3_full->element(mn, klij) = tmp3->element(mn, no); in rdm34f()
542 tmp4_full->element(klij, mn) = tmp4->element(no, mn); in rdm34f()
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/ |
| H A D | cc_r12rdpck.F | 42 integer kt,lt, it,jt,isymki,isymlj,idxki,idxlj,idxkj,idxli,klij
145 klij = nrhftria*(ij-1)+kl
151 & + trip(klij))
156 & + trip(klij))
161 & + trip(klij))
168 & - trip(klij))
173 & - trip(klij))
178 & - trip(klij))
375 klij = nrhftria*(ij-1)+kl
377 sing(klij)=ff*(vklij+vlkij)
[all …]
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| H A D | cc_r12vunpack.F | 46 integer it,jt,kt,lt,kl,ij,klij,isymv,icoun1,icoun2,isym
124 klij = nrhftria*(ij-1) + kl
132 vsing(klij)=vijkl(idxijkl)+
134 vtrip(klij)=vijkl(idxijkl)-
147 vsing(klij) = half*(vsing(klij)
149 vtrip(klij) = half*(vtrip(klij)
154 & vsing(klij)=ff*vsing(klij)
156 & vsing(klij)=ff*vsing(klij)
158 & vtrip(klij)=ff*vtrip(klij)
160 & vtrip(klij)=ff*vtrip(klij)
[all …]
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| H A D | cc_r12mkxajklfr.F | 622 integer lwrk2,lctil1,klij,kcotil,kdotil,koccr,koctil local
821 klij = kdotil + ngamsq(1)
822 krajkl = klij + ngamsq(1)
882 call dzero(work(klij),ngamsq(1))
889 klijz = klij + igamsq(isymij,isymkl)
935 & work(klij-1+idxijlk) * orb(koffi)
938 & work(klij-1+idxijlk) * orb(koffj)
941 & work(klij-1+idxijlk) * orb(koffk)
944 & work(klij-1+idxijlk) * orb(koffl)
1045 call r12gradaxdfr(ipdd,work(kccr12),work(kctil),work(klij),
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| H A D | cc_r12mkxajkl.F | 650 integer lwrk2,lctil1,klij,kcotil,kdotil,koccr,koctil local
842 klij = kdotil + ngamsq(1)
843 krajkl = klij + ngamsq(1)
903 call dzero(work(klij),ngamsq(1))
910 klijz = klij + igamsq(isymij,isymkl)
956 & work(klij-1+idxijlk) * orb(koffi)
959 & work(klij-1+idxijlk) * orb(koffj)
962 & work(klij-1+idxijlk) * orb(koffk)
965 & work(klij-1+idxijlk) * orb(koffl)
1072 call r12gradaxd(ipdd,work(kccr12),work(kctil),work(klij),
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| /dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/ |
| H A D | createHamiltonian_Helper.hpp | 606 if (klij != ijkl && klij != jilk) in find_equivalent_OneBar_for_integral_list()
608 if (lkji != ijkl && lkji != jilk && lkji != klij) in find_equivalent_OneBar_for_integral_list()
672 if (klij != ijkl && klij != jilk) in find_equivalent_OneBar_for_hamiltonian_generation()
675 if (klij != lkji) in find_equivalent_OneBar_for_hamiltonian_generation()
693 if (klij == jilk && toComplex(V).imag() > 1e-8) in find_equivalent_OneBar_for_hamiltonian_generation()
776 auto klij = std::make_tuple(k, l, i, j); in find_equivalent_TwoBar_for_integral_list() local
788 if (klij != ijkl && klij != jilk) in find_equivalent_TwoBar_for_integral_list()
790 if (lkji != ijkl && lkji != jilk && lkji != klij) in find_equivalent_TwoBar_for_integral_list()
834 auto klij = std::make_tuple(k, l, i, j); in find_equivalent_TwoBar_for_hamiltonian_generation() local
848 if (klij != ijkl && klij != jilk) in find_equivalent_TwoBar_for_hamiltonian_generation()
[all …]
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| /dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
| H A D | gth_pseudopotential.h | 380 std::array<real_tensor,118> klij; variable
516 klij[atype-1] = t_klij; in load_pseudo_from_file()
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| /dports/science/madness/madness-ebb3fd7/src/apps/polar/ |
| H A D | gth_pseudopotential.h | 495 std::array<real_tensor,118> klij; variable
607 klij[atype-1] = t_klij; in load_pseudo_from_file()
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| /dports/lang/gcc11/gcc-11.2.0/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/lang/gcc10/gcc-10.3.0/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/lang/gcc11-devel/gcc-11-20211009/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/devel/avr-gcc/gcc-10.2.0/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/lang/gcc9-devel/gcc-9-20211007/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/lang/gcc9/gcc-9.4.0/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/lang/gcc10-devel/gcc-10-20211008/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/misc/cxx_atomics_pic/gcc-11.2.0/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/lang/gcc9-aux/gcc-9.1.0/libphobos/src/std/ |
| H A D | numeric.d | 2428 const klij = kli[j]; in popFront() local
2430 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/lang/gcc12-devel/gcc-12-20211205/libphobos/src/std/ |
| H A D | numeric.d | 2755 const klij = kli[j]; in popFront() local
2757 const tmp = klij + lambda * (Si_1j + Sij_1) - lambda2 * Si_1j_1; in popFront()
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| /dports/science/tfel/tfel-3.4.0/docs/web/ |
| H A D | theory.md | 498 D_{ijkl}=D_{klij}
|
| /dports/science/tfel-edf/tfel-3.2.1/docs/web/ |
| H A D | theory.md | 498 D_{ijkl}=D_{klij}
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
| H A D | dalton_interface.F | 3228 integer :: i, j, ijkl,klij, ij,kl
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| /dports/print/lout/lout-3.40/hyph/ |
| H A D | dutch.lh | 2669 2klij
|
| /dports/sysutils/webmin/webmin-1.981/bind8/lang/ |
| H A D | lt.auto | 779 misc_glue=Gauti klijų įrašus?
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| /dports/cad/kicad-devel/kicad-a17a58203b33e08b966075833b177dad5740c236/translation/pofiles/ |
| H A D | lt.po | 565 msgstr "Perjungti klijų sluoksnių rodymą"
718 msgstr "Rodyti klijų sluoksnius"
26381 msgstr "Viršutinis klijų šablonas"
26385 msgstr "Apatinis klijų"
|