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MP2 cleaned up#186

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Altaimorin wants to merge 45 commits intomerzlab:mastermerzlab/QUICK:masterfrom Altaimorin:MP2_cleaned_upAltaimorin/QUICK:MP2_cleaned_upCopy head branch name to clipboard

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Commits on Aug 11, 2020

• add CMAKE related files

  

  Chi Jin

  committed
  4e6d2f7

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Commits on Sep 23, 2020

• Merge remote-tracking branch 'upstream/master'

  

  Altaimorin

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Commits on Oct 3, 2020

• added modified source files

  

  Altaimorin

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Commits on Oct 5, 2020

• add new prints in gpu.cu and gpu_MP2.cu

  

  Altaimorin

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Commits on Oct 7, 2020

• call upload_para_to_const() in cuda/gpu.cu. Y matrix in cuda is fine noew

  

  Altaimorin

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  e9f76b2

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Commits on Oct 13, 2020

• cuda MP2 works for water_ene_sto3g.in

  

  Altaimorin

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  365ee5f

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• add gpu_mp2_wrapper

  

  Altaimorin

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  14b5006

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Commits on Nov 3, 2020

• finished first three transformations of ERI. Works for sto-3g water

  

  Altaimorin

  committed
  33a6c52

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Commits on Nov 7, 2020

• CUDA MP2 implemented with orbmp2i and orbmp2j allocated on each thread

  

  Altaimorin

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  c78b42f

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Commits on Nov 13, 2020

• MP2 Y_Matrix all transformation on CUDA

  

  Altaimorin

  committed
  8f1518b

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Commits on Nov 18, 2020

• migrate entire MP2 to cuda

  

  Altaimorin

  committed
  2e03a83

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Commits on Dec 3, 2020

• four quarter trans of integral direct method done. before removing Y_Matrix

  

  Altaimorin

  committed
  6653282

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• removed Y_Matrix

  

  Altaimorin

  committed
  ee048b3

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Commits on Dec 4, 2020

• cuda mp2 should be done in the output file

  

  Altaimorin

  committed
  f55e5cd

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• add CMAKE related files

  

  Chi Jin

  authored and

  Altaimorin

  committed
  19ad99c

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• added modified source files

  

  Altaimorin

  committed
  8f714cc

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• add new prints in gpu.cu and gpu_MP2.cu

  

  Altaimorin

  committed
  9e0122a

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• call upload_para_to_const() in cuda/gpu.cu. Y matrix in cuda is fine noew

  

  Altaimorin

  committed
  bfc85d9

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• cuda MP2 works for water_ene_sto3g.in

  

  Altaimorin

  committed
  f8ed32c

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• add gpu_mp2_wrapper

  

  Altaimorin

  committed
  beda42a

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• finished first three transformations of ERI. Works for sto-3g water

  

  Altaimorin

  committed
  7b61233

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• CUDA MP2 implemented with orbmp2i and orbmp2j allocated on each thread

  

  Altaimorin

  committed
  af9f4ff

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• MP2 Y_Matrix all transformation on CUDA

  

  Altaimorin

  committed
  8f40c6e

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• migrate entire MP2 to cuda

  

  Altaimorin

  committed
  c5908cf

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• four quarter trans of integral direct method done. before removing Y_Matrix

  

  Altaimorin

  committed
  bc69d2d

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• removed Y_Matrix

  

  Altaimorin

  committed
  0201be8

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• cuda mp2 should be done in the output file

  

  Altaimorin

  committed
  57c08fb

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• revert bCUDA in src/modules/quick_method_module.f90

  

  Altaimorin

  committed
  7e3887f

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• commit all fixed conflicts

  

  Altaimorin

  committed
  cba6099

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• fixed conflicts again

  

  Altaimorin

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  a0cf745

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• fix conflicts again

  

  Altaimorin

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  b57946b

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Commits on Dec 8, 2020

• fix effect integral for serial

  

  Altaimorin

  committed
  88f8b92

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Commits on Dec 10, 2020

• CUDA MP2 cleaned up

  

  Altaimorin

  committed
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Commits on Feb 17, 2021

• to replace the remote cleaned_up branch which merged 2-3 and 4-accu

  

  Altaimorin

  committed
  796d1ae

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Commits on Mar 21, 2021

• fix comments for gpu mp2

  

  Altaimorin

  committed
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Commits on Mar 24, 2021

• removed old CMake files

  

  Altaimorin

  committed
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• comment on src/scf_operator.f90

  

  Altaimorin

  committed
  9d56b56

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• resolve merge conflicts

  

  Altaimorin

  committed
  56fb3ee

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• fix BLYP in gpu_MP2.cu

  

  Altaimorin

  committed
  05b505d

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Commits on Apr 14, 2021

• added frozen core to serial MP2

  

  Altaimorin

  committed
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Commits on Apr 16, 2021

• Fully implemented frozencore for both serial and CUDA MP2

  

  Altaimorin

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Commits on May 18, 2021

• frozencore memory reduction

  

  Altaimorin

  committed
  d34349c

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• test if token works

  

  Altaimorin

  committed
  28298a5

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• deleted test_token.txt

  

  Altaimorin

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Commits on Jun 1, 2021

• edit for cuda/10.1.243

  

  Altaimorin

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