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prckentprckent
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Update python
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-37
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+37
-37
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‎utils/afqmctools/afqmctools/hamiltonian/kpoint.py

+18-18
Original file line numberDiff line numberDiff line change
@@ -50,7 +50,7 @@ def write_hamil_kpoints(comm, scf_data, hamil_file, chol_cut,
5050
verbose=True, cas=None, max_vecs=20,
5151
ortho_ao=False, exxdiv='ewald', nelec=None,
5252
phdf=False):
53-
tstart = time.clock()
53+
tstart = time.process_time()()
5454

5555
# Unpack pyscf data.
5656
# 1. core (1-body) Hamiltonian.
@@ -78,16 +78,16 @@ def write_hamil_kpoints(comm, scf_data, hamil_file, chol_cut,
7878
qk_to_k2, kminus, verbose=verbose, nelec=nelec)
7979

8080
if comm.rank == 0 and verbose:
81-
print(" # Time to reach Cholesky: {:13.8e} s.".format(time.clock()-tstart))
81+
print(" # Time to reach Cholesky: {:13.8e} s.".format(time.process_time()()-tstart))
8282
sys.stdout.flush()
83-
tstart = time.clock()
83+
tstart = time.process_time()()
8484

8585
solver = KPCholesky(comm, cell, kpts, max_vecs, nmo_pk,
8686
qk_to_k2, kminus, gtol_chol=chol_cut,
8787
verbose=verbose)
8888
solver.run(comm, X, h5file)
8989
if comm.rank == 0 and verbose:
90-
print(" # Time to perform Cholesky: {:13.8e} s.".format(time.clock()-tstart))
90+
print(" # Time to perform Cholesky: {:13.8e} s.".format(time.process_time()()-tstart))
9191
sys.stdout.flush()
9292

9393
comm.barrier()
@@ -121,7 +121,7 @@ def write_hamil_kpoints(comm, scf_data, hamil_file, chol_cut,
121121
def write_rhoG_kpoints(comm, scf_data, hdf_file, Gcut,
122122
verbose=True,
123123
ortho_ao=False, phdf=False):
124-
tstart = time.clock()
124+
tstart = time.process_time()()
125125

126126
# Unpack pyscf data.
127127
# 1. core (1-body) Hamiltonian.
@@ -302,7 +302,7 @@ def __init__(self, comm, cell, kpts, maxvecs, nmo_pk, QKToK2, kminus,
302302
"Cholesky solver.")
303303
sys.exit()
304304
self.df = df.FFTDF(cell,kpts)
305-
tstart = time.clock()
305+
tstart = time.process_time()()
306306

307307
self.nmo_pk = nmo_pk
308308
self.gtol_chol = gtol_chol
@@ -414,15 +414,15 @@ def run(self, comm, X, h5file):
414414
"time_k3k4", "time_comp_cholv", "time_buff"]
415415

416416
for Q in range(nkpts):
417-
t0 = time.clock()
417+
t0 = time.process_time()()
418418
if Q > self.kminus[Q]:
419419
continue
420420
if comm.rank == 0 and self.verbose:
421421
print(" # Calculating factorization for momentum: {}".format(Q))
422422
print(" # Generating orbital products")
423423
sys.stdout.flush()
424424

425-
t1 = time.clock()
425+
t1 = time.process_time()()
426426

427427
maxresidual[:] = 0
428428
done[:,:,:] = 0
@@ -442,7 +442,7 @@ def run(self, comm, X, h5file):
442442
k3, k4, i3, i4, vmax = self.find_k3k4(comm.size)
443443
done[k3,i3,i4] = 1
444444

445-
tstart = time.clock()
445+
tstart = time.process_time()()
446446
if comm.rank == 0:
447447
sys.stdout.flush()
448448

@@ -452,7 +452,7 @@ def run(self, comm, X, h5file):
452452
numv = 0
453453
while more:
454454

455-
t0 = time.clock()
455+
t0 = time.process_time()()
456456
# stop condition
457457
if comm.rank == 0 and self.verbose:
458458
if numv == 0:
@@ -496,15 +496,15 @@ def run(self, comm, X, h5file):
496496
# add new Cholesky vector
497497
# 1. evaluate new column (ik|imax,kmax)
498498

499-
t1 = time.clock()
499+
t1 = time.process_time()()
500500
tadd = 0.0
501501
for k in range(part.nkk):
502502
k1 = k + part.kk0
503503
k2 = QKToK2[Q][k1]
504504
if part.ij0 > nmo_pk[k1]*nmo_pk[k2]:
505505
continue
506506
if numpy.sum(abs(kpts[k2]-kpts[k1]+kpts[k3]-kpts[k4])) > 1e-9:
507-
t_ = time.clock()
507+
t_ = time.process_time()()
508508
q1 = kpts[k2]-kpts[k1]+kpts[k3]-kpts[k4]
509509
ip = -1
510510
for ii in range(27):
@@ -516,13 +516,13 @@ def run(self, comm, X, h5file):
516516
sys.exit()
517517
for ix in range(ngs):
518518
Xkl[ix] = Xkl0[self.gmap[ip,ix]]
519-
tadd += time.clock() - t_
519+
tadd += time.process_time()() - t_
520520
else:
521521
Xkl[0:ngs] = Xkl0[0:ngs]
522522
n_ = min(nmo_pk[k1]*nmo_pk[k2], part.ijN) - part.ij0
523523
cholvecs[k,0:n_,numv] = numpy.dot(Xaoik[k,:,0:n_].T,
524524
Xkl.conj())
525-
t2 = time.clock()
525+
t2 = time.process_time()()
526526

527527
# 2. substract projection along previous components
528528
cholvecs[:,:,numv] -= numpy.dot(cholvecs[:,:,0:numv],
@@ -552,15 +552,15 @@ def run(self, comm, X, h5file):
552552
i1max = (ij+part.ij0) // nmo_pk[k2]
553553
i2max = (ij+part.ij0) % nmo_pk[k2]
554554

555-
t3 = time.clock()
555+
t3 = time.process_time()()
556556

557557
# assemble full CV on head node
558558
buff = numpy.array([k1max,k2max,i1max,i2max,maxv],
559559
dtype=numpy.float64)
560560
comm.Allgather(buff, self.maxres_buff)
561561
k3, k4, i3, i4, vmax = self.find_k3k4(comm.size)
562562

563-
t4 = time.clock()
563+
t4 = time.process_time()()
564564

565565
# only root keeps track of residual and I/O
566566
if comm.rank == 0:
@@ -570,7 +570,7 @@ def run(self, comm, X, h5file):
570570
output = [vmax, t4-t0, t3-t2, t2-t1, t1-t0]
571571
if self.verbose:
572572
print("{:17d} ".format(numv)+format_fixed_width_floats(output))
573-
tstart = time.clock()
573+
tstart = time.process_time()()
574574

575575
if numv%100 == 0:
576576
sys.stdout.flush()
@@ -586,7 +586,7 @@ def run(self, comm, X, h5file):
586586
sys.exit()
587587
done[k3,i3,i4] = 1
588588

589-
t6 = time.clock()
589+
t6 = time.process_time()()
590590

591591
comm.barrier()
592592
num_cholvecs[Q] = numv

‎utils/afqmctools/afqmctools/hamiltonian/supercell.py

+19-19
Original file line numberDiff line numberDiff line change
@@ -26,7 +26,7 @@ def write_hamil_supercell(comm, scf_data, hamil_file, chol_cut,
2626
nproc = comm.size
2727
rank = comm.rank
2828

29-
tstart = time.clock()
29+
tstart = time.process_time()()
3030

3131
# Unpack pyscf data.
3232
# 1. core (1-body) Hamiltonian.
@@ -63,9 +63,9 @@ def write_hamil_supercell(comm, scf_data, hamil_file, chol_cut,
6363
numv = 0
6464

6565
if rank == 0 and verbose:
66-
print(" # Time to reach cholesky: {:.2e} s".format(time.clock()-tstart))
66+
print(" # Time to reach cholesky: {:.2e} s".format(time.process_time()()-tstart))
6767
sys.stdout.flush()
68-
tstart = time.clock()
68+
tstart = time.process_time()()
6969

7070
# Setup parallel partition of work.
7171
part = Partition(comm, maxvecs, nmo_tot, nmo_max, nkpts)
@@ -86,10 +86,10 @@ def write_hamil_supercell(comm, scf_data, hamil_file, chol_cut,
8686
sys.stdout.flush()
8787

8888
# Left and right pair densities. Only left contains Coulomb kernel.
89-
t0 = time.clock()
89+
t0 = time.process_time()()
9090
Xaoik, Xaolj = gen_orbital_products(cell, mydf, X, nmo_pk, ngs,
9191
part, kpts, nmo_max)
92-
t1 = time.clock()
92+
t1 = time.process_time()()
9393
if part.rank == 0 and verbose:
9494
print(" # Time to generate orbital products: {:.2e} s".format(t1-t0))
9595
sys.stdout.flush()
@@ -118,7 +118,7 @@ def write_rhoG_supercell(comm, scf_data, hdf_file, Gcut,
118118
nproc = comm.size
119119
rank = comm.rank
120120

121-
tstart = time.clock()
121+
tstart = time.process_time()()
122122

123123
# Unpack pyscf data.
124124
# 1. Rotation matrix to orthogonalised basis.
@@ -475,7 +475,7 @@ def gen_orbital_products(cell, mydf, X, nmo_pk, ngs, part, kpts, nmo_max):
475475
Xaolj[k,:,:] = Xaoik[k,:,:]
476476
coulG = tools.get_coulG(cell, kpts[k2]-kpts[k1], mesh=mydf.mesh)
477477
Xaoik[k,:,:] *= (coulG*cell.vol/ngs**2).reshape(-1,1)
478-
t1 = time.clock()
478+
t1 = time.process_time()()
479479
return Xaoik, Xaolj
480480

481481

@@ -536,11 +536,11 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
536536
# Setup residual matrix.
537537
ngs = Xaoik.shape[1]
538538
nkpts = len(kpts)
539-
t0 = time.clock()
539+
t0 = time.process_time()()
540540
residual, k1max, k2max, i1max, i2max, maxv = (
541541
self.generate_diagonal(Xaoik, Xaolj, part, nmo_pk)
542542
)
543-
t1 = time.clock()
543+
t1 = time.process_time()()
544544
if part.rank == 0 and self.verbose:
545545
print(" # Time to generate diagonal (initial residual):"
546546
" {:.2e}".format(t1-t0))
@@ -562,7 +562,7 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
562562
"Cholesky solver.")
563563
done[k3,k4,i3,i4] = 1
564564

565-
tstart = time.clock()
565+
tstart = time.process_time()()
566566
if comm.rank == 0:
567567
sys.stdout.flush()
568568

@@ -574,7 +574,7 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
574574
if self.verbose:
575575
print(format_fixed_width_strings(header))
576576
while more:
577-
t0 = time.clock()
577+
t0 = time.process_time()()
578578
# stop condition
579579
if numv >= part.maxvecs:
580580
print(" Too many vectors needed to converge. Increase maximum "
@@ -612,7 +612,7 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
612612
# add new Cholesky vector
613613
# 1. evaluate new column (ik|imax,kmax)
614614

615-
t1 = time.clock()
615+
t1 = time.process_time()()
616616
tadd = 0.0
617617

618618
for k in range(part.nkk):
@@ -621,7 +621,7 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
621621
if k3 == self.kconserv[k1,k2,k4]:
622622
q1 = kpts[k2] - kpts[k1] + kpts[k3] - kpts[k4]
623623
if numpy.sum(abs(q1)) > 1e-9:
624-
t_ = time.clock()
624+
t_ = time.process_time()()
625625
ip = -1
626626
for ii in range(27):
627627
if numpy.sum(numpy.linalg.norm(q1-Qi[ii,:])) < 1e-12:
@@ -632,14 +632,14 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
632632
sys.exit()
633633
for ix in range(ngs):
634634
Xkl[ix] = Xkl0[gmap[ip,ix]]
635-
tadd += time.clock() - t_
635+
tadd += time.process_time()() - t_
636636
else:
637637
Xkl[0:ngs] = Xkl0[0:ngs]
638638
n_ = min(nmo_pk[k1]*nmo_pk[k2], part.ijN) - part.ij0
639639
cholvecs[k,0:n_,numv] = numpy.dot(Xaoik[k,:,0:n_].T,
640640
Xkl.conj())
641641

642-
t2 = time.clock()
642+
t2 = time.process_time()()
643643

644644
# 2. subtract projection along previous components
645645
cholvecs[:,:,numv] -= numpy.dot(cholvecs[:,:,0:numv],
@@ -663,14 +663,14 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
663663
i1max = (ij+part.ij0) // nmo_pk[k2]
664664
i2max = (ij+part.ij0) % nmo_pk[k2]
665665

666-
t3 = time.clock()
666+
t3 = time.process_time()()
667667

668668
# assemble full CV on head node
669669
comm.Allgather(numpy.array([k1max,k2max,i1max,i2max,maxv],
670670
dtype=numpy.float64), self.maxres_buff)
671671
k3, k4, i3, i4, vmax = self.find_k3k4(comm.size)
672672

673-
t4 = time.clock()
673+
t4 = time.process_time()()
674674

675675
# only root keeps track of residual and I/O
676676
if part.rank == 0:
@@ -682,7 +682,7 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
682682
if self.verbose:
683683
print("{:17d} ".format(numv)+format_fixed_width_floats(output))
684684
# print("{:8d} {:13.8e}".format(numv, vmax))
685-
tstart = time.clock()
685+
tstart = time.process_time()()
686686

687687
if numv%100 == 0:
688688
sys.stdout.flush()
@@ -697,7 +697,7 @@ def run(self, comm, Xaoik, Xaolj, part, kpts, nmo_pk, nmo_max, Qi, gmap):
697697
sys.exit()
698698
done[k3,k4,i3,i4]=1
699699

700-
t6 = time.clock()
700+
t6 = time.process_time()()
701701
return cholvecs[:,:,:numv]
702702

703703
def write_h1(h5grp, intgs, npk, ik2n, gtol=1e-6):

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