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Commits on May 25, 2020

• Merge pull request #4 from bogdanoff/molcas_again

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  bogdanoff

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• Merge pull request #3 from sanshar/fix_icmpspt

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  bogdanoff

  authored
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Commits on Mar 31, 2020

• Make sure response theory is not broken

  bogdanoff

  committed
  c2fd787

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Commits on Mar 13, 2020

• Revert changes to response theory code from c3720c37

  bogdanoff

  committed
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Commits on Jan 7, 2020

• make GAopt optional via export NOGAOPT=1

  bogdanoff

  committed
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Commits on Oct 22, 2019

• Replace printf by pout to clean Molcas output

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  bogdanoff

  committed
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• Get rid of warning #858: type qualifier on return type is meaningless

  bogdanoff

  committed
  b99b8cc

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• try to fix 3RDM for Molcas

  bogdanoff

  committed
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• Change Makefile for the SRC_spin_library plus replace block->stackblock

  bogdanoff

  committed
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• Use -fPIC option to be sure that Block works as a library

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  bogdanoff

  committed
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• use text 2RDM file for now

  bogdanoff

  committed
  43a6d73

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• use MOLCAS_MEM and OMP_NUM_THREADS env variables in Molcas interface

  bogdanoff

  committed
  fc7f7c4

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• Use FORTINT according to I8 option in BLAS headers

  bogdanoff

  committed
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• Fix bug in excited state calculations

  

  quanp

  authored and

  bogdanoff

  committed
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• hf_occ int array

  

  quanphung

  authored and

  bogdanoff

  committed
  57dcb27

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• hf_occ for Molcas

  

  quanphung

  authored and

  bogdanoff

  committed
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• Update block_calldmrg.C

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  quanp

  authored and

  bogdanoff

  committed
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• Fix bug when doing 3RDM with Molcas-Block

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  quanp

  authored and

  bogdanoff

  committed
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• cherry-pick molcas/block_calldmrg.C from d851f74

  

  naokin

  authored and

  bogdanoff

  committed
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• cherry-pick b4a27883 for Molcas: fixed inconsistency in the spatial NPDM binary file format.

  

  naokin

  authored and

  bogdanoff

  committed
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Commits on Jun 29, 2019

• Merge pull request #2 from h-larsson/master

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  sanshar

  authored
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Commits on Jun 28, 2019

• cleanup makefile

  h-larsson

  committed
  b6f81d1

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• Make code compile with recent boost (1.69.0-2)

  h-larsson

  committed
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• rm -f in makefile

  h-larsson

  committed
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• Make code compile with recent g++ (9.1.0)

  h-larsson

  committed
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Commits on Oct 13, 2017

• Fix compling error for boost-1.58

  sunqm

  committed
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Commits on Aug 26, 2017

• Fix maxiter initialization bug on mpi workers

  sunqm

  committed
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Commits on Jun 29, 2017

• Save converged eigenstates in Davidson solver if Davidson iteration is not converged

  sunqm

  committed
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Commits on Mar 3, 2017

• Fix a conditional inclusion bug for serial compilation.

  shengg

  committed
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Commits on Mar 2, 2017

• Files missed in last commit.

  shengg

  committed
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• Merge SC-NEVPT codes with contracted MPS perturbers.

  shengg

  committed
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Commits on Jan 31, 2017

• Merge branch 'dev'

  shengg

  committed
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• Merge branch 'dev' of https://bitbucket.org/sandeep-sharma/stackblock into dev

  shengg

  committed
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• Fix a bug that davidson iterations got stuck.

  shengg

  committed
  0e179de

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• Fix a bug of stacking davidson iterations

  shengg

  committed
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