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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/
H A Ddf_ao2mo.py150 zij = zkl = None
153 zij, zkl = _ztrans(buf, zij, moij, ijslice,
154 buf, zkl, mokl, klslice, sym)
155 lib.dot(zij.T, zkl, sign, eri_mo, 1)
200 zij = zkl = None
204 zij, zkl = _ztrans(LpqR+LpqI*1j, zij, moij, ijslice,
206 lib.dot(zij.T, zkl, sign, eri_mo, 1)
268 lib.dot(zij[i].T, zkl, sign*factor, eri_mo, 1)
299 zkl = zij
301 zkl = _ao2mo.r_e2(Lrs, mokl, klslice, tao, ao_loc, out=zkl)
[all …]
H A Daft_ao2mo.py209 zij = zkl = buf = None
216 zkl = _ao2mo.r_e2(buf, mokl, klslice, tao, ao_loc, out=zkl)
218 lib.dot(zij.T, zkl, 1, eri_mo, 1)
380 zkl = _ao2mo.r_e2(lib.transpose(buf), mokl_list[kk],
382 fswap['zkl/'+str(kk)][p0:p1] = zkl
383 buf = zkl = None
390 zkl = numpy.asarray(fswap['zkl/'+str(kk)])
391 tmp = lib.dot(zij.T, zkl)
H A Dmdf_ao2mo.py139 zkl = _ao2mo.r_e2(lib.transpose(buf), mokl_list[kk],
141 fswap['zkl/'+str(kk)][p0:p1] = zkl
159 zkl = _ao2mo.r_e2(LrsR+LrsI*1j, mokl_list[kk],
161 lib.dot(zij[i].T, zkl, sign*factor, eri_mo, 1)
/dports/science/gabedit/GabeditSrc251_300720/src/SemiEmpirical/
H A DAtomSE.c73 gdouble xkl, ykl, zkl; in getTorsionSE() local
87 zkl = C3[ 2 ] - C4[ 2 ]; in getTorsionSE()
92 gx = zkj * ykl - ykj * zkl; in getTorsionSE()
93 gy = xkj * zkl - zkj * xkl; in getTorsionSE()
/dports/science/gabedit/GabeditSrc251_300720/src/MolecularMechanics/
H A DAtom.c73 gdouble xkl, ykl, zkl; in getTorsion() local
87 zkl = C3[ 2 ] - C4[ 2 ]; in getTorsion()
92 gx = zkj * ykl - ykj * zkl; in getTorsion()
93 gy = xkj * zkl - zkj * xkl; in getTorsion()
/dports/science/xtb/xtb-6.4.1/src/
H A Dlindh.f9083 Real*8 Cart(3,*),xkl,ykl,zkl,rkl2 local
88 zkl=Cart(3,kAtom)-Cart(3,lAtom)
89 rkl2 = xkl**2 + ykl**2 + zkl**2
96 Real*8 Cart(3,*),xkl,ykl,zkl,rkl2 local
101 zkl=Cart(3,kAtom)-Cart(3,lAtom)
102 rkl2 = xkl**2 + ykl**2 + zkl**2
109 Real*8 Cart(3,*),xkl,ykl,zkl,rkl2 local
114 zkl=Cart(3,kAtom)-Cart(3,lAtom)
115 rkl2 = xkl**2 + ykl**2 + zkl**2
H A Dmodel_hessian.f902224 zkl=Cart(3,kAtom)-Cart(3,lAtom)
2225 rkl2 = xkl**2 + ykl**2 + zkl**2
2248 Hxz=gmm*xkl*zkl/rkl2-vdw(1,3)
2250 Hyz=gmm*ykl*zkl/rkl2-vdw(2,3)
2251 Hzz=gmm*zkl*zkl/rkl2-vdw(3,3)
2767 zkl=Cart(3,kAtom)-Cart(3,lAtom)
2768 rkl2 = xkl**2 + ykl**2 + zkl**2
2774 Hxz=gmm*xkl*zkl/rkl2
2776 Hyz=gmm*ykl*zkl/rkl2
2777 Hzz=gmm*zkl*zkl/rkl2
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/
H A Dfree_mem.f9018 deallocate(zkl)
H A Dallocate_cond.f9023 allocate( zkl( n2d, nrzpl ) )
H A Dcondcom.f90120 zkl(:,:), & ! the k for each eigenvalue (computed through zkr) - left lead variable
H A Ddo_cond.f90518 CALL form_zk(n2d, nrzpl, zkrl, zkl, eryd, tpiba)
519 CALL scatter_forw(nrzl, nrzpl, zl, psiperl, zkl, norbl, &
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mm/
H A Dmm_bond.F1457 double precision xkl,ykl,zkl
1516 zkl = br(3,i3)-br(3,i4)
1521 gx = zkj*ykl - ykj*zkl
1522 gy = xkj*zkl - zkj*xkl
1601 double precision xkl,ykl,zkl
1659 zkl = br(3,i3)-br(3,i4)
1664 gx = zkj*ykl - ykj*zkl
1665 gy = xkj*zkl - zkj*xkl
1731 & dc5*zkl - dc6*ykl)
1733 & dc4*zkl + dc6*xkl)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mm/
H A Dmm_bond.F1457 double precision xkl,ykl,zkl
1516 zkl = br(3,i3)-br(3,i4)
1521 gx = zkj*ykl - ykj*zkl
1522 gy = xkj*zkl - zkj*xkl
1600 double precision xkl,ykl,zkl
1659 zkl = br(3,i3)-br(3,i4)
1664 gx = zkj*ykl - ykj*zkl
1665 gy = xkj*zkl - zkj*xkl
1731 & dc5*zkl - dc6*ykl)
1733 & dc4*zkl + dc6*xkl)
/dports/science/gabedit/GabeditSrc251_300720/src/Geometry/
H A DRotFragments.c75 gdouble xkl, ykl, zkl; in TorsionToAtoms() local
89 zkl = C3[ 2 ] - C4[ 2 ]; in TorsionToAtoms()
94 gx = zkj * ykl - ykj * zkl; in TorsionToAtoms()
95 gy = xkj * zkl - zkj * xkl; in TorsionToAtoms()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/
H A Ddirichlet_bc_methods.F1416 xil, xir, yj0, yjl, yjr, zk0, zkl, zkr local
1448 xil = x_locl(i) - per(1); yjl = y_locl(j) - per(2); zkl = z_locl(k) - per(3)
1459 gz = prefactor(3, 1)*(erf((zkl - z_xtnt(1))/sigma) - erf((zkl - z_xtnt(2))/sigma))
/dports/science/cp2k-data/cp2k-7.1.0/src/pw/
H A Ddirichlet_bc_methods.F1416 xil, xir, yj0, yjl, yjr, zk0, zkl, zkr local
1448 xil = x_locl(i) - per(1); yjl = y_locl(j) - per(2); zkl = z_locl(k) - per(3)
1459 gz = prefactor(3, 1)*(erf((zkl - z_xtnt(1))/sigma) - erf((zkl - z_xtnt(2))/sigma))
/dports/textproc/gitlab-elasticsearch-indexer/gitlab-elasticsearch-indexer-ef1440548effec15831eda2d246dacc43233cefb/vendor/github.com/go-enry/go-enry/v2/
H A Dcommon_test.go276 zkl $0 Hello World!
/dports/textproc/py-langdetect/langdetect-1.0.7/langdetect/profiles/
H A Dsl1 …31,"zno":574,"zič":152,"ršč":1404,"zne":577,"zni":1693,"zka":85,"zko":152,"zkl":76,"zki":60,"zku":…
H A Dlv1 …"zna":38,"zmu":41,"zno":68,"zne":198,"ršā":79,"zni":156,"zbū":81,"zka":34,"zkl":48,"zkr":193,"zla"…
/dports/deskutils/xneur/xneur-0.20.0/share/languages/us/
H A Dproto38683 zkl
/dports/deskutils/xneur/xneur-0.20.0/share/languages/gb/
H A Dproto38683 zkl
/dports/deskutils/xneur/xneur-0.20.0/share/languages/en/
H A Dproto38683 zkl
/dports/deskutils/xneur/xneur-0.20.0/share/languages/ro/
H A Dproto313411 zkl
/dports/japanese/scim-tables/scim-tables-0.5.10/tables/zh/
H A DArray30.txt.in15203 zkl, 鴈 100
/dports/chinese/scim-tables/scim-tables-0.5.10/tables/zh/
H A DArray30.txt.in15203 zkl, 鴈 100

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