MP2 cleaned up#186

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Altaimorin wants to merge 45 commits intomerzlab:masterfrom

Altaimorin:MP2_cleaned_up

Commits on Aug 11, 2020

add CMAKE related files
Chi Jin
committed

Commits on Sep 23, 2020

Merge remote-tracking branch 'upstream/master'
Altaimorin
committed

Commits on Oct 3, 2020

added modified source files
Altaimorin
committed

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
committed

Commits on Oct 13, 2020

cuda MP2 works for water_ene_sto3g.in
Altaimorin
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add gpu_mp2_wrapper
Altaimorin
committed

Commits on Nov 3, 2020

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

Commits on Nov 7, 2020

CUDA MP2 implemented with orbmp2i and orbmp2j allocated on each thread
Altaimorin
committed

Commits on Nov 13, 2020

MP2 Y_Matrix all transformation on CUDA
Altaimorin
committed

Commits on Nov 18, 2020

migrate entire MP2 to cuda
Altaimorin
committed

Commits on Dec 3, 2020

four quarter trans of integral direct method done. before removing Y_Matrix
Altaimorin
committed
removed Y_Matrix
Altaimorin
committed

Commits on Dec 4, 2020

cuda mp2 should be done in the output file
Altaimorin
committed
add CMAKE related files

Chi Jin
authored and
Altaimorin
committed
added modified source files
Altaimorin
committed
add new prints in gpu.cu and gpu_MP2.cu
Altaimorin
committed
call upload_para_to_const() in cuda/gpu.cu. Y matrix in cuda is fine noew
Altaimorin
committed
cuda MP2 works for water_ene_sto3g.in
Altaimorin
committed
add gpu_mp2_wrapper
Altaimorin
committed
finished first three transformations of ERI. Works for sto-3g water
Altaimorin
committed
CUDA MP2 implemented with orbmp2i and orbmp2j allocated on each thread
Altaimorin
committed
MP2 Y_Matrix all transformation on CUDA
Altaimorin
committed
migrate entire MP2 to cuda
Altaimorin
committed
four quarter trans of integral direct method done. before removing Y_Matrix
Altaimorin
committed
removed Y_Matrix
Altaimorin
committed
cuda mp2 should be done in the output file
Altaimorin
committed
revert bCUDA in src/modules/quick_method_module.f90
Altaimorin
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commit all fixed conflicts
Altaimorin
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fixed conflicts again
Altaimorin
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fix conflicts again
Altaimorin
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Commits on Dec 8, 2020

fix effect integral for serial
Altaimorin
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Commits on Dec 10, 2020

CUDA MP2 cleaned up
Altaimorin
committed

Commits on Feb 17, 2021

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

Commits on Mar 21, 2021

fix comments for gpu mp2
Altaimorin
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Commits on Mar 24, 2021

removed old CMake files
Altaimorin
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comment on src/scf_operator.f90
Altaimorin
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resolve merge conflicts
Altaimorin
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fix BLYP in gpu_MP2.cu
Altaimorin
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Commits on Apr 14, 2021

added frozen core to serial MP2
Altaimorin
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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
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test if token works
Altaimorin
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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
committed