Home
last modified time | relevance | path

Searched refs:nocc2 (Results 1 – 25 of 28) sorted by relevance

12

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/input_dft/
H A Doccup_input.F87 integer offset,nocc1,nocc2 ! counts no. of centers as input
134 nocc2=1
162 nocc2=nocc2+1
169 if (imaj.eq.2) nocc2=nocc2+1
185 write(luout,*) "nocc2-1: ",nocc2-1
237 integer i,nocc1,nocc2,offset
252 nocc2=1
260 nocc2=nocc2+1
265 if (imaj.eq.2) nocc2=nocc2+1
271 if ((nocc1-1.ne.nfocc_in(1)) .or. (nocc2-1.ne.nfocc_in(2))) then
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/input_dft/
H A Doccup_input.F87 integer offset,nocc1,nocc2 ! counts no. of centers as input
134 nocc2=1
162 nocc2=nocc2+1
169 if (imaj.eq.2) nocc2=nocc2+1
185 write(luout,*) "nocc2-1: ",nocc2-1
237 integer i,nocc1,nocc2,offset
252 nocc2=1
260 nocc2=nocc2+1
265 if (imaj.eq.2) nocc2=nocc2+1
271 if ((nocc1-1.ne.nfocc_in(1)) .or. (nocc2-1.ne.nfocc_in(2))) then
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/CUDA/Kernels/
H A Dbatched_dot_wabn_wban.cu47 int nocc2 = nocc * nocc; in kernel_batched_dot_wabn_wban() local
48 int w = blockIdx.y / (nocc2); in kernel_batched_dot_wabn_wban()
49 int a = (blockIdx.y % (nocc2)) / nocc; in kernel_batched_dot_wabn_wban()
50 int b = (blockIdx.y % (nocc2)) % nocc; in kernel_batched_dot_wabn_wban()
53 …thrust::complex<T2> const* A_(Tab + 2 * batch * nwalk * nocc2 * nchol + ((w * nocc + a) * nocc + b… in kernel_batched_dot_wabn_wban()
54 …thrust::complex<T2> const* B_(Tab + (2 * batch + 1) * nwalk * nocc2 * nchol + ((w * nocc + b) * no… in kernel_batched_dot_wabn_wban()
98 int nocc2 = nocc * nocc; in kernel_batched_dot_wanb_wbna() local
99 int w = blockIdx.y / (nocc2); in kernel_batched_dot_wanb_wbna()
100 int a = (blockIdx.y % (nocc2)) / nocc; in kernel_batched_dot_wanb_wbna()
101 int b = (blockIdx.y % (nocc2)) % nocc; in kernel_batched_dot_wanb_wbna()
[all …]
H A Ddot_wabn.cu43 int nocc2 = nocc * nocc; in kernel_dot_wabn() local
44 int w = blockIdx.x / (nocc2); in kernel_dot_wabn()
45 int a = (blockIdx.x % (nocc2)) / nocc; in kernel_dot_wabn()
46 int b = (blockIdx.x % (nocc2)) % nocc; in kernel_dot_wabn()
142 int nocc2 = nocc * nocc; in kernel_dot_wanb2() local
143 int w = blockIdx.x / (nocc2); in kernel_dot_wanb2()
144 int a = (blockIdx.x % (nocc2)) / nocc; in kernel_dot_wanb2()
145 int b = (blockIdx.x % (nocc2)) % nocc; in kernel_dot_wanb2()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/HIP/Kernels/
H A Dbatched_dot_wabn_wban.hip.cpp40 int nocc2 = nocc * nocc; in kernel_batched_dot_wabn_wban() local
41 int w = blockIdx.y / (nocc2); in kernel_batched_dot_wabn_wban()
42 int a = (blockIdx.y % (nocc2)) / nocc; in kernel_batched_dot_wabn_wban()
43 int b = (blockIdx.y % (nocc2)) % nocc; in kernel_batched_dot_wabn_wban()
46 …thrust::complex<T2> const* A_(Tab + 2 * batch * nwalk * nocc2 * nchol + ((w * nocc + a) * nocc + b… in kernel_batched_dot_wabn_wban()
47 …thrust::complex<T2> const* B_(Tab + (2 * batch + 1) * nwalk * nocc2 * nchol + ((w * nocc + b) * no… in kernel_batched_dot_wabn_wban()
91 int nocc2 = nocc * nocc; in kernel_batched_dot_wanb_wbna() local
92 int w = blockIdx.y / (nocc2); in kernel_batched_dot_wanb_wbna()
93 int a = (blockIdx.y % (nocc2)) / nocc; in kernel_batched_dot_wanb_wbna()
94 int b = (blockIdx.y % (nocc2)) % nocc; in kernel_batched_dot_wanb_wbna()
[all …]
H A Ddot_wabn.hip.cpp34 int nocc2 = nocc * nocc; in kernel_dot_wabn() local
35 int w = blockIdx.x / (nocc2); in kernel_dot_wabn()
36 int a = (blockIdx.x % (nocc2)) / nocc; in kernel_dot_wabn()
37 int b = (blockIdx.x % (nocc2)) % nocc; in kernel_dot_wabn()
133 int nocc2 = nocc * nocc; in kernel_dot_wanb2() local
134 int w = blockIdx.x / (nocc2); in kernel_dot_wanb2()
135 int a = (blockIdx.x % (nocc2)) / nocc; in kernel_dot_wanb2()
136 int b = (blockIdx.x % (nocc2)) % nocc; in kernel_dot_wanb2()
/dports/science/bagel/bagel-1.2.2/src/df/
H A Dreldffull.h57 …int nocc2() const { assert(dffull_[0]->nocc2() == dffull_[1]->nocc2()); return dffull_[0]->nocc2()… in nocc2() function
113 int nocc2() const { assert(!data_.empty()); return data_.front()->nocc2(); } in nocc2() function
H A Dreldffull.cc189 const size_t size = dffull_[0]->nocc1() * dffull_[0]->nocc2() * a->dffull_[0]->nocc1(); in form_4index_1fixed()
190 if (size != dffull_[1]->nocc1() * dffull_[1]->nocc2() * a->dffull_[1]->nocc1() || in form_4index_1fixed()
191 size != dffull_[0]->nocc1() * dffull_[0]->nocc2() * a->dffull_[1]->nocc1()) in form_4index_1fixed()
231 assert(nocc == nocc2() && nocc*nocc == rdm2->ndim() && rdm2->ndim() == rdm2->mdim()); in apply_2rdm()
293 …assert(data_.front()->nocc1() == data_.front()->nocc2() && data_.front()->nocc1() == rdm2->norb()); in apply_2rdm()
303 assert(norb == data_.front()->nocc2() && norb*norb == rdm2->ndim() && norb*norb == rdm2->mdim()); in apply_2rdm()
H A Ddf.h211 …_ptr<const ParallelDF> df, const int nocc1, const int nocc2) : ParallelDF(df->naux(), nocc1, nocc2… in DFFullDist() argument
214 int nocc2() const { return nindex2_; } in nocc2() function
H A Dcomplexdf.h178 …shared_ptr<const ParallelDF> df, const int nocc, const int nocc2) : DFFullDist(df, nocc, nocc2), C… in ComplexDFFullDist() argument
H A Ddf.cc352 auto out = make_shared<DFFullDist>(shared_from_this(), nocc2(), nocc1()); in swap()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/
H A Dkslrf.py140 self.nocc2 = self.kspair.nocc2 # number of non-empty bands
239 nocc2=self.nocc2)
273 npocc = self.nocc2
312 def get_band_transitions_domain(bandsummation, nbands, nocc1=None, nocc2=None): argument
337 return remove_null_transitions(n1_M, n2_M, nocc1=nocc1, nocc2=nocc2)
372 def remove_null_transitions(n1_M, n2_M, nocc1=None, nocc2=None): argument
379 elif nocc2 is not None and (n1 >= nocc2 and n2 >= nocc2):
H A Dkspair.py158 self.nocc2 = None # number of non-empty bands
176 nocc2 = 0
180 nocc2 = max((f_n > ftol).sum(), nocc2)
182 nocc2 = int(nocc2)
186 nocc2 = self.calc.wfs.kd.comm.max(nocc2)
190 nocc2 = self.calc.wfs.bd.comm.sum(nocc2)
193 self.nocc2 = int(nocc2)
195 print('Number of partially filled bands:', self.nocc2, file=self.fd)
H A Dchi0.py298 self.nocc2 = self.pair.nocc2 # number of non-empty bands
593 bandsum = {'n1': 0, 'n2': self.nocc2, 'm1': m1, 'm2': m2}
652 if optical_limit and self.nocc1 != self.nocc2:
657 'n1': self.nocc1, 'n2': self.nocc2,
660 'n1': self.nocc1, 'n2': self.nocc2,
1121 npocc = self.nocc2
H A Dpair.py706 self.nocc2 = None # number of non-empty bands
747 self.nocc2 = 0
751 self.nocc2 = max((f_n > self.ftol).sum(), self.nocc2)
753 print('Number of partially filled bands:', self.nocc2, file=self.fd)
940 assert self.nocc2 <= kpt2.nb, \
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Dccsd.py384 nocc2 = nocc*(nocc+1)//2
402 tau = tau.reshape(nocc2,nao,nao)
406 buf = buf.reshape(nocc2,nao,nao)
408 Ht2tril = Ht2tril.reshape(nocc2,nvir,nvir)
414 Ht2tril -= lib.ddot(tmp.reshape(nocc2*nvir,nocc), t1).reshape(nocc2,nvir,nvir)
421 Ht2tril -= tmp.reshape(nocc2,nvir,nvir)
494 nocc2 = x2.shape[0]
503 _dgemm('N', 'N', nocc2, jc*nvirb, ic*nvirb,
509 _dgemm('N', 'T', nocc2, ic*nvirb, jc*nvirb,
615 nocc2 = x2.shape[0]
[all …]
H A Ddfccsd.py65 nocc2 = x2.shape[0]
75 _dgemm('N', 'N', nocc2, jc*nvirb, ic*nvirb,
81 _dgemm('N', 'T', nocc2, ic*nvirb, jc*nvirb,
H A Duccsd_slow.py468 nocc2 = nocc * 2
470 t1s = np.zeros((nocc2,nvir2))
474 t2s = np.zeros((nocc2,nocc2,nvir2,nvir2))
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/
H A Dexx.py108 bands = [0, self.nocc2]
135 self.distribute_k_points_and_bands(0, self.nocc2)
219 self.bands[1] >= self.nocc2):
/dports/science/bagel/bagel-1.2.2/src/pt2/mp2/
H A Dmp2grad.cc105 auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size(), full->nocc2()); in compute()
163 auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size(), full->nocc1()); in compute()
H A Dmp2.cc98 … auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size(), full->nocc1()); in compute()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/
H A Dccsd_trpdrv_offload.F63 integer klo, khi, kchunk,nocc2
163 nocc2=nocc/2
273 do i=1,nocc2
598 integer klo, khi,nocc2,kchunk
611 nocc2=nocc/2
612 do i=nocc2+1,nocc
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/
H A Dccsd_trpdrv_offload.F63 integer klo, khi, kchunk,nocc2
163 nocc2=nocc/2
273 do i=1,nocc2
598 integer klo, khi,nocc2,kchunk
611 nocc2=nocc/2
612 do i=nocc2+1,nocc
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/response/
H A Dtest_pdens_tool.py58 n_n = np.arange(0, pair.nocc2)
/dports/science/bagel/bagel-1.2.2/src/pt2/nevpt2/
H A Dnevpt2.cc193 auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size(), full->nocc1()); in compute_full_nevpt2()
201 auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size()); in compute_full_nevpt2()
221 … auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size(), full->nocc1()); in compute_full_nevpt2()
227 … auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size(), full->nocc1()); in compute_full_nevpt2()
237 auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size()); in compute_full_nevpt2()
243 auto dist = make_shared<StaticDist>(full->nocc1()*full->nocc2(), mpi__->size()); in compute_full_nevpt2()

12