2023-03-15 10:23:48 +01:00
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use bitmasks
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use f77_zmq
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! ---
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BEGIN_PROVIDER [ integer, nthreads_davidson ]
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implicit none
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BEGIN_DOC
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! Number of threads for Davidson
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END_DOC
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nthreads_davidson = nproc
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character*(32) :: env
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call getenv('QP_NTHREADS_DAVIDSON',env)
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if (trim(env) /= '') then
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2023-09-15 11:37:11 +02:00
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call lock_io
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2023-03-15 10:23:48 +01:00
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read(env,*) nthreads_davidson
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2023-09-15 11:37:11 +02:00
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call unlock_io
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2023-03-15 10:23:48 +01:00
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call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
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implicit none
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BEGIN_DOC
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! Threshold of Davidson's algorithm, using PT2 as a guide
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END_DOC
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threshold_davidson_pt2 = threshold_davidson
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END_PROVIDER
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! ---
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