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Searched defs:nkpts (Results 1 – 25 of 70) sorted by relevance

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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/HIP/Kernels/
H A DvKKwij_to_vwKiKj.hip.cpp26 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()
H A DKaKjw_to_KKwaj.hip.cpp27 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()
H A DKaKjw_to_QKajw.hip.cpp28 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()
H A Dvbias_from_v1.hip.cpp29 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()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/CUDA/Kernels/
H A DvKKwij_to_vwKiKj.cu29 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()
H A DKaKjw_to_KKwaj.cu31 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()
H A DKaKjw_to_QKajw.cu31 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()
H A Dvbias_from_v1.cu32 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()
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/ZG_displacement/src/JDOS/
H A DJDOS_Gaus.f9033 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
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/feff/
H A Dsets.py138 nkpts=1000, argument
336 nkpts=1000, argument
374 nkpts=1000, argument
417 nkpts=1000, argument
487 nkpts=1000, argument
543 nkpts=1000, argument
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/
H A Dgrid_ao.c123 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 …]
H A Dft_ao.c46 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 …]
H A Dfill_ints.c65 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/
H A Dtensor_operations.hpp31 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/
H A Dtest_dm.py34 nkpts = len(kpts) variable
H A Dtest_padding.py10 # Unless required by applicable law or agreed to in writing, software
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/
H A Dtest_eom_krccsd.py23 def kconserve_pmatrix(nkpts, kconserv): argument
72 def make_rand_kmf(nkpts=3): argument
/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/
H A Dsupercell.py189 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
/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D30-mo_integrals.py50 nkpts = len(kpts) variable
H A D47-pywannier90.py28 nkpts = kpts.shape[0] variable
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/
H A Dkccsd_uhf.py533 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
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Utilities/
H A Dkp_utilities.hpp28 int nkpts = nmo_per_kp.size(); in get_nocc_per_kp() local
158 int nkpts = nmo_per_kp.size(); in check_cholesky_symmetry() local
/dports/math/petanque/arybo-release-1.1.0/petanque/third-party/boost/mpl/aux_/preprocessed/no_ttp/
H A Dshift_left.hpp59 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()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/
H A DKP3IndexFactorization_batched.hpp192 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mpicc/
H A Dkintermediates_rhf.py1446 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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