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53 lines
1.1 KiB
Python
53 lines
1.1 KiB
Python
"""
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This is the test of the Python API of the QMCkl library.
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It is the `bench_mos.c` C code adapted from the `qmckl_bench`
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repo and translated into Python with some modifications.
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"""
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from os.path import join
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import time
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import pyqmckl as pq
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from data.data import coord
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walk_num = 100
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elec_num = 158
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ITERMAX = 10
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ctx = pq.qmckl_context_create()
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fname = join('data', 'Alz_small.h5')
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rc = pq.qmckl_trexio_read(ctx, fname)
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assert rc==pq.QMCKL_SUCCESS
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print(pq.qmckl_string_of_error(rc))
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rc = pq.qmckl_set_electron_walk_num(ctx, walk_num)
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assert rc==pq.QMCKL_SUCCESS
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rc, mo_num = pq.qmckl_get_mo_basis_mo_num(ctx)
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assert rc==pq.QMCKL_SUCCESS
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rc = pq.qmckl_set_electron_coord(ctx, 'T', coord)
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assert rc==pq.QMCKL_SUCCESS
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size_max = 5*walk_num*elec_num*mo_num
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rc, mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max)
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assert rc==pq.QMCKL_SUCCESS
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start = time.clock_gettime_ns(time.CLOCK_REALTIME)
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for _ in range(ITERMAX):
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rc, mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max)
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assert rc==pq.QMCKL_SUCCESS
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end = time.clock_gettime_ns(time.CLOCK_REALTIME)
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print(f'Time for the calculation of 1 step : {(end-start)*.000001/ITERMAX} ms')
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