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fixing frozen for FNO #2021

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fixing frozen for FNO #2021

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ee8c7e6
fix frozen bug for fno
Jan 11, 2024
ad71a56
optimize screen print
Jan 11, 2024
5d2877c
Add pvir_act for selecting FNOs
Jan 11, 2024
3395461
Merge branch 'master' of https://github.com/pyscf/pyscf into fno_bug
Jan 11, 2024
815e0a0
bug fix for general frozen
Jan 11, 2024
54da7a5
improve log
Jan 11, 2024
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optimize screen print
  • Loading branch information
hongzhouye committed Jan 11, 2024
commit ad71a565a40ed1a392e71461a16f2cefa978bf40
2 changes: 2 additions & 0 deletions pyscf/mp/mp2.py
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Expand Up @@ -229,6 +229,7 @@ def make_fno(mp, thresh=1e-6, pct_occ=None, nvir_act=None, t2=None):
n,v = numpy.linalg.eigh(dm[nocc:,nocc:])
idx = numpy.argsort(n)[::-1]
n,v = n[idx], v[:,idx]
numpy.set_printoptions(threshold=nmo)
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Should this be added as an option to log since this is about how the logging should be done and might apply to other parts of pyscf? Or is this a special case?

logger.debug1(mp, 'make_fno: noon = %s', n)

if nvir_act is None:
Expand All @@ -238,6 +239,7 @@ def make_fno(mp, thresh=1e-6, pct_occ=None, nvir_act=None, t2=None):
pct_occ_sum = numpy.cumsum(n/numpy.sum(n))
logger.debug1(mp, 'make_fno: pctsum(noon) = %s', pct_occ_sum)
nvir_act = numpy.count_nonzero(pct_occ_sum<pct_occ)
numpy.set_printoptions(threshold=1000)

if nvir_act == 0:
logger.warn(mp, 'make_fno: nvir_act = 0')
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2 changes: 2 additions & 0 deletions pyscf/mp/ump2.py
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Expand Up @@ -301,6 +301,7 @@ def make_fno(mp, thresh=1e-6, pct_occ=None, nvir_act=None, t2=None, eris=None):
n,v = numpy.linalg.eigh(dm[nocc:,nocc:])
idx = numpy.argsort(n)[::-1]
n,v = n[idx], v[:,idx]
numpy.set_printoptions(threshold=nmo)
logger.debug1(mp, 'make_fno: noon = %s', n)

if nvir_act is None:
Expand All @@ -310,6 +311,7 @@ def make_fno(mp, thresh=1e-6, pct_occ=None, nvir_act=None, t2=None, eris=None):
pct_occ_sum = numpy.cumsum(n/numpy.sum(n))
logger.debug1(mp, 'make_fno: pctsum(noon) = %s', pct_occ_sum)
nvir_act = numpy.count_nonzero(pct_occ_sum<pct_occ)
numpy.set_printoptions(threshold=1000)

if nvir_act == 0:
logger.warn(mp, 'make_fno: nvir_act = 0')
Expand Down