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Modularize algorithms #10

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Modularize algorithms #10

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@tynsh tynsh commented Sep 9, 2018

This modularizes all algorithms to allow building custom algorithm combinations.

tynsh added 30 commits September 9, 2018 10:12
@tynsh
add Report, Subreport, log!, Algorithm and Subalgorithm
f1b2a5b
@tynsh
Report.jl
5860f10
@tynsh
further refactoring
e5bfbf9
@tynsh
fixup wrong imports in SelfConsistentField.jl
01fcb6e
@tynsh
add type aliases for LogLevel and Defaults
884f507
@tynsh
add initialization function for ChainedAlgorithm
6b8e44a
@tynsh
add initialize_if_neccassary helper function
f37d02f
@tynsh
initialization only if neccessary in top level iteration
9f6759c
@tynsh
migrate Roothan to new algorithm structure
6b2bca7
@tynsh
Roothan is an algorithm
072170d
@tynsh
remove compute_fock_matrix from ScfProblem struct
7e6691c
@tynsh
Roothan -> Roothaan
17fe1e9
@tynsh
add constructor to ChainedAlgorithm
186ca04
@tynsh
convert EDIIS to new program structure
1aec14a
@tynsh
export relevant algorithms outside of module
9fb0fbd
@tynsh
datasource -> source
74b1e91
@tynsh
minor fixes
8417772
@tynsh
fixup initialization
9557c32
@tynsh
fixup
73881cd
@tynsh
set correct log receiver
c52e34a
@tynsh
further bugfixes. does not run yet
af242c2
@tynsh
working state
e5749fd
@tynsh
fix log output
31071e9
@tynsh
add ConditionalExec
85267ab
@tynsh
convert cDIIS algorithm to new structure
fa6e0e6
@tynsh
improve log output
b9407d7
@tynsh
add ChangeAlgorithm
943f22d
@tynsh
remove \n in state output
a158cfc
@tynsh
convert FixedDamping to new structure
40affe2
@tynsh
add StopCondition
f09285a
tynsh added 30 commits September 9, 2018 10:14
@tynsh
convert basic Roothaan steps to new logging
0fa74d7
@tynsh
Revert "not all algorithms need to be initialised"
6990d98 
This reverts commit 4c75a44.
@tynsh
convert ScfPipeline to new logging structure
d597da1
@tynsh
fix initialisation for Roothaan steps and cDIIS
643f1a0
@tynsh
migrate ScfConvergence to new structure and add some log output
e345a25
@tynsh
fix bug in ScfPipeline not storing new algortihms
3e2416e
@tynsh
check for convergence in ScfPipeline and report iteration function
58c6d06
@tynsh
Barrier and ConditionalExec migrated to new structure
7516e0d
@tynsh
migrate FixedDamping to new structure
b64cfcd
@tynsh
conversation
dfff45d
@tynsh
migrate cDIIS and EDIIS to new structure
1734f28
@tynsh
improve push/pop from diis state
07e1b23
@tynsh
add notification infrastructure for some algs
7aa04cb 
ConditionalExec, Barrier and cDIIS are currently supported
@tynsh
add notification infrastructure to EDIIS and ConditionalExec
3135297
@tynsh
add notify capability to ScfPipeline
e2d23f2
@tynsh
rename new_subreport to SubReport
0178e5c
@tynsh
rename SubReport.source to SubReport.previous
2cb0374
@tynsh
Rename ReportMessage to LogMessage
52c8be0
@tynsh
change some parameters in HartreFock.jl for better testing
21fefd6
@tynsh
Rename SubReport to StepState
f64454f
@tynsh
rename iterate to fock
0e36277
@tynsh
Rename ScfIterState to Iterate
f2ba08b
@tynsh
Rename Report to ScfIterState
08e626c
@tynsh
rename subreport to iterate
497b783
@tynsh
rename iteriterate to iterate
5fb842e
@tynsh
remove compute_fock_matrix from ScfProblem
6ba47c5
@tynsh
fix wrong printing of status lines
e609ed1
@tynsh
move entries from ScfConvergence to ScfIterState
06afa0f
@tynsh
export ScfIterState
7397b43
@tynsh
fix JKBuilderFromTensor using undefined variable J
636c474
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@tynsh