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Madqc pr #543

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Madqc pr #543

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ahurta92
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Here is my attempt at creating a design that allows us to build sequences of calculations and calculation paths which a calculation manager manages. Example use cases are in the test_managers.cc code. So far I've created linear response examples but in principle the design can easily be extended to create any mixture of calculations.

@ahurta92
just load normally regardless of frequency
6eb002e
@ahurta92
Clean up unnecessary printing
e1c4b8e
@ahurta92
print beta after finish computation
4b2e89b
@ahurta92
remove unused functions and declarations
cbe6601
@ahurta92
more printing removed
7fb75e5
@ahurta92
okay now i fixed it I think
0fb2dea
@ahurta92
checking frequencies
11f2d70
@ahurta92
checking frequencies
131b214
@ahurta92
Initial POD procedure
5cfc286
@ahurta92
Add necessary functions override functions
446e087
@ahurta92
Correct POD restart files
405af55
@ahurta92
remove json testing script that breaks macos-clang build
a99398c
@ahurta92
replaced throw with noexcept c17> does not allow dynamic exception sp…
f85215a 
…ecification (World mem analysis)
@ahurta92
Remove unncessary printing
1b6965d
@ahurta92
POD changes
9c4319b
@ahurta92
Print dipole by default and output in scf_calc_info.json
9a86057
@ahurta92
Collect all time information into time_tag since json is alphabetical…
211e13a 
…. also add cpu time
@ahurta92
remove unused header file
e5058b3
@ahurta92
Auto-format
a4eaa8a
@ahurta92
Fixes problem with setting units to au or Bohr
951da99
@ahurta92
output gradient to scf.json
a15f76c
@ahurta92
must write gradient outside of gradient function to preserve const
9a2d55f
@ahurta92
add response parameter for hfexc algo
a490155
@ahurta92
Debugging vector_gaxpy requires compressed functions
dc75b6c
@ahurta92
Give the option to use different exchange versions
f92ada6
@ahurta92
Starting molresponse coordinator
433e358
@ahurta92
add v2 to not break what currently works
80d1a98
@ahurta92
Create testing for development of coordinator
eaccee5
@ahurta92
Moving files around
431a0bd
@ahurta92
Using a single ResponseCalcManager to manage calc paths
bb4d5c6
“hborchert” and others added 30 commits August 26, 2024 13:25
set exchange algorithm in nemo (mw_row) and print
b2c2df8 
size of vnuc
@ahurta92
Version 1 of MADQC using a createCalcManager as a factory
50cb053
@ahurta92
Re-write madqc/param_mangager to take in task input block in input_json
77223bd 
Still need to implement an appropriate TaskManager class dependent on
QCParams but it is a challenge because properties block is a map of maps
@ahurta92
Do not compute hyper if beta.json exist.... tell user to delete if they
388076c 
want to recompute
@ahurta92
Changes suggested by clang-tidy. Not sure I feel about passing a
5173205 
pointer versus a non-const reference when functions modify the
parameters
@ahurta92
Formatting and having MolOpt.optimize return molecule
1a95449
@ahurta92
Set up initial implementation of optimization driver
f54ef0d
@ahurta92
Here Is where we create different optimization strategies (dft,tddft,…
c1dd766 
…mp2)
@ahurta92
Merge remote-tracking branch 'upstream/maddft_newexchange' into madqc-pr
d3b25da
@ahurta92
read input files
b1bad93
@ahurta92
print the paths.json
2f5d7c0
@ahurta92
pass moldft_archive as string because reading from qcparamaters class
6af46c2 
makes path lowercase.. which doesn't work when looking for the right
path
@ahurta92
Make it possible to copy drivers and run nested calculations
671ed7b
@ahurta92
Insure paths.json does not get overwritten. I still need to fix facto…
2639d03 
…ry insuring the inputs directories are correct for response and other sequenced calculations
@ahurta92
Changed all the compute methods to pass in tensor<double> to represen…
bb2b266 
…t coordinates. Also, world is now a member of driver. This is necessary to make a calc_driver a valid optimization target.
@ahurta92
Set up an Output template for energy,gradient and other properties.
c99d258 
Output to an output.json with the calc_name.  This will be used in
optimization
@ahurta92
No need to flatten before copy for tensor to json
0224a1a
@ahurta92
Adjust the input file names for response related strategies
10c0f3f 
CalcStrategies write root+name into path_manager.. For compute we need to also index in a similar way.  Therefore the calc factory had to be fixed
@ahurta92
Initial optimization example
4cf65b2
@ahurta92
output molecule to output.json
cda7e0f
@ahurta92
Set up optimization calculation in madqc
17c04ab
@ahurta92
Put final optimization output in optimization directory
8dc13b0
@ahurta92
If molecule is not found in calc info json just recompute
110a959
@ahurta92
Improve beta_compute loop
daa3d2d
@ahurta92
Adjust calc_manaqgers to work with relative paths
d7bc811
@ahurta92
Make similar changes for hyperpolarizability calculation
9de267a 
M
@ahurta92
Remove all this extra inner calls in molresponse
710a8e1
@ahurta92
fix printing
b552d0b
@ahurta92
Just some clean up
35bd530
@ahurta92
Some Clean Up
abf71f3
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3 participants
@ahurta92 @fbischoff @robertjharrison