/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/HIP/Kernels/ |
H A D | vKKwij_to_vwKiKj.hip.cpp | 26 int nkpts, in kernel_vKKwij_to_vwKiKj() 100 int nkpts, in kernel_vKKwij_to_vwKiKj() 176 int nkpts, in vKKwij_to_vwKiKj() 196 int nkpts, in vKKwij_to_vwKiKj() 216 int nkpts, in vKKwij_to_vwKiKj() 236 int nkpts, in vKKwij_to_vwKiKj() 257 int nkpts, in vKKwij_to_vwKiKj() 278 int nkpts, in vKKwij_to_vwKiKj()
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H A D | KaKjw_to_KKwaj.hip.cpp | 27 int nkpts, in kernel_KaKjw_to_KKwaj() 65 int nkpts, in kernel_KaKjw_to_KKwaj() 103 int nkpts, in KaKjw_to_KKwaj() 126 int nkpts, in KaKjw_to_KKwaj() 149 int nkpts, in KaKjw_to_KKwaj() 172 int nkpts, in KaKjw_to_KKwaj() 196 int nkpts, in KaKjw_to_KKwaj() 220 int nkpts, in KaKjw_to_KKwaj()
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H A D | KaKjw_to_QKajw.hip.cpp | 28 int nkpts, in kernel_KaKjw_to_QKajw() 69 int nkpts, in kernel_KaKjw_to_QKajw() 111 int nkpts, in KaKjw_to_QKajw() 135 int nkpts, in KaKjw_to_QKajw() 159 int nkpts, in KaKjw_to_QKajw() 183 int nkpts, in KaKjw_to_QKajw() 208 int nkpts, in KaKjw_to_QKajw() 233 int nkpts, in KaKjw_to_QKajw()
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H A D | vbias_from_v1.hip.cpp | 29 int nkpts, in kernel_vbias_from_v1() 98 int nkpts, in vbias_from_v1() 121 int nkpts, in vbias_from_v1() 144 int nkpts, in vbias_from_v1()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/CUDA/Kernels/ |
H A D | vKKwij_to_vwKiKj.cu | 29 int nkpts, in kernel_vKKwij_to_vwKiKj() 103 int nkpts, in kernel_vKKwij_to_vwKiKj() 179 int nkpts, in vKKwij_to_vwKiKj() 198 int nkpts, in vKKwij_to_vwKiKj() 217 int nkpts, in vKKwij_to_vwKiKj() 236 int nkpts, in vKKwij_to_vwKiKj() 257 int nkpts, in vKKwij_to_vwKiKj() 278 int nkpts, in vKKwij_to_vwKiKj()
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H A D | KaKjw_to_KKwaj.cu | 31 int nkpts, in kernel_KaKjw_to_KKwaj() 69 int nkpts, in kernel_KaKjw_to_KKwaj() 107 int nkpts, in KaKjw_to_KKwaj() 130 int nkpts, in KaKjw_to_KKwaj() 153 int nkpts, in KaKjw_to_KKwaj() 176 int nkpts, in KaKjw_to_KKwaj() 200 int nkpts, in KaKjw_to_KKwaj() 224 int nkpts, in KaKjw_to_KKwaj()
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H A D | KaKjw_to_QKajw.cu | 31 int nkpts, in kernel_KaKjw_to_QKajw() 72 int nkpts, in kernel_KaKjw_to_QKajw() 114 int nkpts, in KaKjw_to_QKajw() 138 int nkpts, in KaKjw_to_QKajw() 162 int nkpts, in KaKjw_to_QKajw() 186 int nkpts, in KaKjw_to_QKajw() 211 int nkpts, in KaKjw_to_QKajw() 236 int nkpts, in KaKjw_to_QKajw()
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H A D | vbias_from_v1.cu | 32 int nkpts, in kernel_vbias_from_v1() 101 int nkpts, in vbias_from_v1() 124 int nkpts, in vbias_from_v1() 147 int nkpts, in vbias_from_v1()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/ZG_displacement/src/JDOS/ |
H A D | JDOS_Gaus.f90 | 33 INTEGER :: vb,cb,nkpts variable 47 smearing, nkpts, OUTPUT_1 !Namelist, sequential READ statements, local 112 SUBROUTINE read_eigenvalues (nkpts,vb,cb,prefix,vb_ene,cb_ene) argument 115 integer, intent(in) :: nkpts, vb,cb local
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/feff/ |
H A D | sets.py | 138 nkpts=1000, argument 336 nkpts=1000, argument 374 nkpts=1000, argument 417 nkpts=1000, argument 487 nkpts=1000, argument 543 nkpts=1000, argument
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/ |
H A D | grid_ao.c | 123 int nkpts, int ncomp, int nao, int ncol) in _copy() 181 int nimgs, int nkpts, int di_max, double complex *ao, in PBCeval_cart_iter() 287 int nimgs, int nkpts, int di_max, double complex *ao, in PBCeval_sph_iter() 410 double *Ls, int nimgs, double complex *expLk, int nkpts, in PBCeval_loop() 459 double *Ls, int nimgs, double complex *expLk, int nkpts, in PBCeval_cart_drv() 471 double *Ls, int nimgs, double complex *expLk, int nkpts, in PBCeval_sph_drv() 494 double *Ls, int nimgs, double complex *expLk, int nkpts, in PBCGTOval_sph_deriv0() 602 double *Ls, int nimgs, double complex *expLk, int nkpts, in PBCGTOval_cart() 615 double *Ls, int nimgs, double complex *expLk, int nkpts, in PBCGTOval_sph() 629 double *Ls, int nimgs, double complex *expLk, int nkpts, in PBCGTOval_ip_cart() [all …]
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H A D | ft_ao.c | 46 void (*fsort)(), double complex *out, int nkpts, in _ft_fill_k() 114 void (*fsort)(), double complex *out, int nkpts, in _ft_fill_nk1() 306 int *shls_slice, int *ao_loc, int nkpts, int comp, in sort_s1() 345 int *shls_slice, int *ao_loc, int nkpts, int comp, in sort_s2_igtj() 386 int *shls_slice, int *ao_loc, int nkpts, int comp, in sort_s2_ieqj() 427 double complex *out, int nkpts, int comp, int nimgs, in PBC_ft_fill_ks1() 441 double complex *out, int nkpts, int comp, int nimgs, in PBC_ft_fill_ks2() 519 double complex *out, int nkpts, int comp, int nimgs, in PBC_ft_bvk_ks1() 535 double complex *out, int nkpts, int comp, int nimgs, in PBC_ft_bvk_ks2() 561 double complex *out, int nkpts, int comp, int nimgs, in PBC_ft_bvk_nk1s1() [all …]
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H A D | fill_ints.c | 65 int nkpts, int nkpts_ij, int comp, int ish, int jsh, in sort3c_kks1() 124 int nkpts, int comp, int nimgs, int ish, int jsh, in _nr3c_fill_kk() 235 void PBCnr3c_fill_kks1(int (*intor)(), double complex *out, int nkpts_ij, in PBCnr3c_fill_kks1() 321 void PBCnr3c_fill_kks2(int (*intor)(), double complex *out, int nkpts_ij, in PBCnr3c_fill_kks2() 496 void PBCnr3c_fill_ks1(int (*intor)(), double complex *out, int nkpts_ij, in PBCnr3c_fill_ks1() 758 void PBCnr3c_fill_gs1(int (*intor)(), double *out, int nkpts_ij, in PBCnr3c_fill_gs1() 854 void PBCnr3c_fill_gs2(int (*intor)(), double *out, int nkpts_ij, in PBCnr3c_fill_gs2() 896 int nkpts_ij, int nkpts, int comp, int nimgs, in PBCnr3c_drv() 1060 int nkpts, int comp, int nimgs, int jsh, in PBCnr2c_fill_ks1() 1073 int nkpts, int comp, int nimgs, int jsh, in PBCnr2c_fill_ks2() [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/ |
H A D | tensor_operations.hpp | 31 int nkpts, in KaKjw_to_KKwaj() 77 int nkpts, in KaKjw_to_QKajw() 123 void vKKwij_to_vwKiKj(int nwalk, int nkpts, int nmo_max, int nmo_tot, int* kk, int* nopk, int* nopk… in vKKwij_to_vwKiKj() 285 int nkpts, in KaKjw_to_KKwaj() 303 int nkpts, in KaKjw_to_QKajw() 322 int nkpts, in vKKwij_to_vwKiKj()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/ |
H A D | test_dm.py | 34 nkpts = len(kpts) variable
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H A D | test_padding.py | 10 # Unless required by applicable law or agreed to in writing, software
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/ |
H A D | test_eom_krccsd.py | 23 def kconserve_pmatrix(nkpts, kconserv): argument 72 def make_rand_kmf(nkpts=3): argument
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/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/ |
H A D | supercell.py | 189 def setup_basis_map(Xocc, nmo_max, nkpts, nmo_pk, ortho_ao): argument 203 def write_one_body(hcore, X, nkpts, nmo_pk, nmo_max, ik2n, h5grp, gtol=1e-8): argument 351 def __init__(self, comm, maxvecs, nmo_tot, nmo_max, nkpts, kp_sym=False): argument 400 def __init__(self, comm, maxvecs, nmo_tot, nmo_max, nkpts): argument
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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
H A D | 30-mo_integrals.py | 50 nkpts = len(kpts) variable
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H A D | 47-pywannier90.py | 28 nkpts = kpts.shape[0] variable
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
H A D | kccsd_uhf.py | 533 def vector_to_amplitudes(vec, nmo, nocc, nkpts=1): argument 654 def nkpts(self): member in KUCCSD 759 def vector_to_amplitudes(self, vec, nmo=None, nocc=None, nkpts=None): argument 1154 nkpts = len(kmf.kpts) variable
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Utilities/ |
H A D | kp_utilities.hpp | 28 int nkpts = nmo_per_kp.size(); in get_nocc_per_kp() local 158 int nkpts = nmo_per_kp.size(); in check_cholesky_symmetry() local
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/dports/math/petanque/arybo-release-1.1.0/petanque/third-party/boost/mpl/aux_/preprocessed/no_ttp/ |
H A D | shift_left.hpp | 59 template< typename T > struct shift_left_tag in vector_to_amplitudes_ip() 60 { in vector_to_amplitudes_ip() 61 typedef typename T::tag type; in vector_to_amplitudes_ip()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/ |
H A D | KP3IndexFactorization_batched.hpp | 192 int nkpts = nopk.size(); local 340 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local 483 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local 1201 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local 1372 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local 1593 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local 1609 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local 1628 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local 1640 int nkpts = nopk.size(); in getOneBodyPropagatorMatrix() local
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mpicc/ |
H A D | kintermediates_rhf.py | 1446 eris_ovvv_kac = _cp(eris.ovvv[s0,s1,s2]) 1484 nkpts_blksize = min(max(int(np.floor(mem/pre)),1),nkpts) 1514 Wkaci = np.zeros((nkpts,nkpts,nkpts,nvir,nocc,nocc,nvir),dtype=t1.dtype)
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