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Implement Ionic Derivatives of LCAO-type SPO's for SoA #1559

Merged
merged 15 commits into from
Apr 23, 2019
Merged

Implement Ionic Derivatives of LCAO-type SPO's for SoA #1559

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7fd668b
Finite difference ionic derivative reference vals added to gen_mo.py
rcclay Apr 19, 2019
22c2da8
Change formatting for gen_mo.py
rcclay Apr 19, 2019
1090857
Output tweak
rcclay Apr 19, 2019
e938fcd
Merge branch 'develop' into lcao_ion_deriv
rcclay Apr 21, 2019
1a50292
Add evaluateGradSource function to LCAOrbitalSet
rcclay Apr 22, 2019
b9755df
Add evaluateGradSourceVGL to SoaLocalizedBasisSet
rcclay Apr 22, 2019
3fa7d14
1/(2delta). Not 2/delta. I'm dumb
rcclay Apr 22, 2019
fe8913a
Some bug fixes to gen_mo.py reference script
rcclay Apr 22, 2019
e07dceb
Add helper function to LCAOrbitalSet.
rcclay Apr 22, 2019
3d755e4
Evaluate AOBasis ion derivatives.
rcclay Apr 22, 2019
640f4f7
Add/update test values for ion derivatives.
rcclay Apr 22, 2019
9480c4a
Test ion derivatives if SoA build only
rcclay Apr 22, 2019
1315c02
Add evaluateGradSource for gradients only. Update unit test
rcclay Apr 22, 2019
9978b3c
Add comments
rcclay Apr 22, 2019
5cb872e
Merge branch 'develop' into lcao_ion_deriv
Apr 23, 2019
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Output tweak
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@rcclay
rcclay committed Apr 19, 2019
commit 1090857a7292d1285aeff56610ed6e0bf264b54e
3 changes: 3 additions & 0 deletions src/QMCWaveFunctions/tests/gen_mo.py
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Expand Up @@ -179,6 +179,9 @@ def gen_HCN_force():

Natom=ionpos.shape[0];
norb=7

print ' // Generated from gen_mo.py for position %s'%str(pos)

for iat in xrange(0,Natom):
for idim in xrange(0,3):
ionpos_p=np.array(ionpos)
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