From 46ee2ffa9fa69f7fd893f8a6dbee73406fe4524e Mon Sep 17 00:00:00 2001 From: larsbratholm Date: Sun, 12 Aug 2018 16:25:51 +0100 Subject: [PATCH 1/5] Fixed bug, need to make gradients --- qml/ml/representations/facsf.f90 | 4 +- test/data/acsf_representation.txt | 248 +++++++++++++++--------------- test/test_symm_funct.py | 7 +- 3 files changed, 131 insertions(+), 128 deletions(-) diff --git a/qml/ml/representations/facsf.f90 b/qml/ml/representations/facsf.f90 index 1024d0246..bc05521c8 100644 --- a/qml/ml/representations/facsf.f90 +++ b/qml/ml/representations/facsf.f90 @@ -234,7 +234,7 @@ subroutine fgenerate_acsf(coordinates, nuclear_charges, elements, & ! The highest of the element indices for atoms j and k q = max(n,m) - 1 ! calculate the indices that the three body terms should be added to - s = nelements * nbasis2 + nbasis3 * nabasis * (nelements * p + q) + 1 + s = nelements * nbasis2 + nbasis3 * nabasis * (-(p * (p + 1))/2 + q + nelements * p) + 1 do l = 1, nbasis3 ! calculate the indices that the three body terms should be added to z = s + (l-1) * nabasis @@ -523,7 +523,7 @@ subroutine fgenerate_acsf_and_gradients(coordinates, nuclear_charges, elements, d_ikdecay = - pi * (b - c) * sin(pi * rik * invcut) * 0.5d0 * invrik * invcut ! Get index of where the contributions of atoms i,j,k should be added - s = nbasis3 * nabasis * (nelements * p + q) + 1 + s = nbasis3 * nabasis * (-(p * (p + 1))/2 + q + nelements * p) + 1 do l = 1, nbasis3 ! Get index of where the contributions of atoms i,j,k should be added z = s + (l-1) * nabasis diff --git a/test/data/acsf_representation.txt b/test/data/acsf_representation.txt index ab73fbae9..55e69192a 100644 --- a/test/data/acsf_representation.txt +++ b/test/data/acsf_representation.txt @@ -1,124 +1,124 @@ -2.874691922e-01 4.478133766e-01 6.865968391e-02 2.043869239e-01 6.614650303e-01 2.764843114e-02 4.541460752e-07 5.548196940e-02 2.525963949e-02 6.145402212e-04 6.955988737e-03 8.920308636e-03 2.156461281e-01 1.027813522e+00 1.134949079e+00 2.880682107e-02 2.885095608e-02 5.650718041e-03 6.477949211e-03 2.338914992e-01 4.556626247e-01 1.676965934e+00 1.937513718e+00 1.203587412e+00 4.223933349e-02 3.317742024e-02 3.243098823e-03 4.925184022e-05 9.815303887e-04 1.396177295e-03 1.032500386e-01 2.895080817e-01 3.137556603e-01 2.717737381e-02 2.180878857e-02 2.260241637e-03 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 diff --git a/test/test_symm_funct.py b/test/test_symm_funct.py index 0fc52bcde..d45f91abc 100644 --- a/test/test_symm_funct.py +++ b/test/test_symm_funct.py @@ -76,9 +76,9 @@ def test_acsf(): elements = list(elements) - fort_acsf(mols, path, elements) fort_acsf_gradients(mols, path, elements) tf_acsf(mols, path, elements) + fort_acsf(mols, path, elements) def fort_acsf(mols, path, elements): @@ -112,7 +112,10 @@ def tf_acsf(mols, path, elements): zeta = 1.0 eta = 1.0 - element_pairs = [[1,1], [6,1], [7,1], [7,7], [6,6], [7,6]] + element_pairs = [] + for i, ei in enumerate(elements): + for ej in elements[i:]: + element_pairs.append([ej,ei]) xyzs, zs = pad(16, [mol.coordinates for mol in mols], [mol.nuclear_charges for mol in mols]) From 4849980304d669f83432ae6dc14114cc8862a7a2 Mon Sep 17 00:00:00 2001 From: larsbratholm Date: Mon, 13 Aug 2018 10:09:12 +0100 Subject: [PATCH 2/5] gradients still no work --- test/data/acsf_gradients.txt | 3248 +++++++++++++++++----------------- test/test_symm_funct.py | 3 + 2 files changed, 1627 insertions(+), 1624 deletions(-) diff --git a/test/data/acsf_gradients.txt b/test/data/acsf_gradients.txt index dd3e29d11..6fdd4120c 100644 --- a/test/data/acsf_gradients.txt +++ b/test/data/acsf_gradients.txt @@ -1,1624 +1,1624 @@ --6.736017929e-01 3.379637105e-02 -1.205244553e-02 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.736754293e-01 -3.379365329e-02 1.205689193e-02 -5.167368267e-05 1.830023376e-06 -1.757483591e-05 -4.509076508e-06 2.074490633e-06 2.962329975e-06 -2.258872197e-10 6.941727587e-11 4.213281125e-11 -1.745340313e-05 -6.622345233e-06 1.016606786e-05 1.111372466e+00 -9.063853876e-03 -1.338551021e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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17 00:00:00 2001 From: larsbratholm Date: Mon, 13 Aug 2018 11:35:15 +0100 Subject: [PATCH 3/5] Updated tests to work with bug-free gradients --- qml/aglaia/tf_utils.py | 8 + test/data/acsf_gradients.txt | 3248 +++++++++++++++++----------------- test/test_symm_funct.py | 8 +- 3 files changed, 1635 insertions(+), 1629 deletions(-) diff --git a/qml/aglaia/tf_utils.py b/qml/aglaia/tf_utils.py index 1bc6567d3..b804ee3ca 100644 --- a/qml/aglaia/tf_utils.py +++ b/qml/aglaia/tf_utils.py @@ -27,6 +27,14 @@ import os import tensorflow as tf +# Remove packages below when TF 1.10 is released +from tensorflow.python.framework import ops +from tensorflow.python.ops import array_ops +from tensorflow.python.ops import check_ops +from tensorflow.python.ops import gradients as gradient_ops +from tensorflow.python.ops import control_flow_ops +from tensorflow.python.util import nest +from tensorflow.python.ops import tensor_array_ops class TensorBoardLogger(object): """ diff --git 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0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 diff --git a/test/test_symm_funct.py b/test/test_symm_funct.py index 5fe925d34..18230beda 100644 --- a/test/test_symm_funct.py +++ b/test/test_symm_funct.py @@ -32,6 +32,7 @@ from qml.ml.representations import generate_acsf from qml.aglaia import symm_funct import os +from qml.aglaia.tf_utils import partial_derivatives_batch def pad(size, coordinates, nuclear_charges): @@ -117,10 +118,10 @@ def tf_acsf(mols, path, elements): for ej in elements[i:]: element_pairs.append([ej,ei]) - xyzs, zs = pad(16, [mol.coordinates for mol in mols], + max_atoms = max(mol.natoms for mol in mols) + xyzs, zs = pad(max_atoms, [mol.coordinates for mol in mols], [mol.nuclear_charges for mol in mols]) - n_samples = xyzs.shape[0] max_n_atoms = zs.shape[1] @@ -151,9 +152,6 @@ def fort_acsf_gradients(mols, path, elements): Xgrad_test = np.concatenate([mol.gradients.reshape(mol.natoms**2, mol.gradients.shape[1]*3) for mol in mols]) Xgrad_ref = np.loadtxt(path + "/data/acsf_gradients.txt") - for i in range(10): - #print( Xgrad_test[1] - Xgrad_ref[1] ) - print(i, max(abs(Xgrad_test[i] - Xgrad_ref[i]))) assert np.allclose(Xgrad_test, Xgrad_ref), "Error in ACSF gradients" # Generate atom centered symmetry functions representation From 07df095ffb8e5c54e393f1768d358f445e7b42db Mon Sep 17 00:00:00 2001 From: larsbratholm Date: Mon, 13 Aug 2018 11:38:31 +0100 Subject: [PATCH 4/5] Removed imported modules not used anymore --- qml/aglaia/tf_utils.py | 8 -------- 1 file changed, 8 deletions(-) diff --git a/qml/aglaia/tf_utils.py b/qml/aglaia/tf_utils.py index b804ee3ca..1bc6567d3 100644 --- a/qml/aglaia/tf_utils.py +++ b/qml/aglaia/tf_utils.py @@ -27,14 +27,6 @@ import os import tensorflow as tf -# Remove packages below when TF 1.10 is released -from tensorflow.python.framework import ops -from tensorflow.python.ops import array_ops -from tensorflow.python.ops import check_ops -from tensorflow.python.ops import gradients as gradient_ops -from tensorflow.python.ops import control_flow_ops -from tensorflow.python.util import nest -from tensorflow.python.ops import tensor_array_ops class TensorBoardLogger(object): """ From 61cc1461960c8e0617ffb742ac8a4e113776f759 Mon Sep 17 00:00:00 2001 From: larsbratholm Date: Mon, 13 Aug 2018 11:39:09 +0100 Subject: [PATCH 5/5] Removed imported modules not used anymore --- test/test_symm_funct.py | 1 - 1 file changed, 1 deletion(-) diff --git a/test/test_symm_funct.py b/test/test_symm_funct.py index 18230beda..6735214a3 100644 --- a/test/test_symm_funct.py +++ b/test/test_symm_funct.py @@ -32,7 +32,6 @@ from qml.ml.representations import generate_acsf from qml.aglaia import symm_funct import os -from qml.aglaia.tf_utils import partial_derivatives_batch def pad(size, coordinates, nuclear_charges):