Skip to content

Commit

Permalink
NNP: Fix indexing in nnp_gradients
Browse files Browse the repository at this point in the history
  • Loading branch information
@oschuett
oschuett committed May 15, 2021
1 parent 6563a20 commit 4e2c386
Showing 1 changed file with 10 additions and 10 deletions.
20 changes: 10 additions & 10 deletions src/nnp_model.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -183,24 +183,24 @@ SUBROUTINE nnp_gradients(arc, nnp, i_com, denergydsym)
CASE (nnp_actfnct_tanh)
arc%layer(i)%node_grad(:) = 1.0_dp - arc%layer(i)%node(:)**2 !tanh(x)'=1-tanh(x)**2
CASE (nnp_actfnct_gaus)
arc%layer(i)%node_grad(j) = -1.0_dp*arc%layer(i)%node(j)*arc%layer(i)%node_grad(j)
arc%layer(i)%node_grad(:) = -1.0_dp*arc%layer(i)%node(:)*arc%layer(i)%node_grad(:)
CASE (nnp_actfnct_lin)
arc%layer(i)%node_grad(:) = 1.0_dp
CASE (nnp_actfnct_cos)
arc%layer(i)%node_grad(j) = -SIN(arc%layer(i)%node_grad(j))
arc%layer(i)%node_grad(:) = -SIN(arc%layer(i)%node_grad(:))
CASE (nnp_actfnct_sig)
arc%layer(i)%node_grad(j) = EXP(-arc%layer(i)%node_grad(j))/ &
(1.0_dp + EXP(-1.0_dp*arc%layer(i)%node_grad(j)))**2
arc%layer(i)%node_grad(:) = EXP(-arc%layer(i)%node_grad(:))/ &
(1.0_dp + EXP(-1.0_dp*arc%layer(i)%node_grad(:)))**2
CASE (nnp_actfnct_invsig)
arc%layer(i)%node_grad(j) = -1.0_dp*EXP(-1.0_dp*arc%layer(i)%node_grad(j))/ &
(1.0_dp + EXP(-1.0_dp*arc%layer(i)%node_grad(j)))**2
arc%layer(i)%node_grad(:) = -1.0_dp*EXP(-1.0_dp*arc%layer(i)%node_grad(:))/ &
(1.0_dp + EXP(-1.0_dp*arc%layer(i)%node_grad(:)))**2
CASE (nnp_actfnct_exp)
arc%layer(i)%node_grad(j) = -1.0_dp*arc%layer(i)%node(j)
arc%layer(i)%node_grad(:) = -1.0_dp*arc%layer(i)%node(:)
CASE (nnp_actfnct_softplus)
arc%layer(i)%node_grad(j) = (EXP(arc%layer(i)%node(j)) + 1.0_dp)/ &
EXP(arc%layer(i)%node(j))
arc%layer(i)%node_grad(:) = (EXP(arc%layer(i)%node(:)) + 1.0_dp)/ &
EXP(arc%layer(i)%node(:))
CASE (nnp_actfnct_quad)
arc%layer(i)%node_grad(j) = 2.0_dp*arc%layer(i)%node_grad(j)
arc%layer(i)%node_grad(:) = 2.0_dp*arc%layer(i)%node_grad(:)
CASE DEFAULT
CPABORT("NNP| Error: Unknown activation function")
END SELECT
Expand Down

1 comment on commit 4e2c386

@cschran
Copy link
Contributor

@cschran cschran commented on 4e2c386 Jun 2, 2021

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Thanks for spotting this! Must have been a mistake I missed when porting this part of the code over to the development branch. Forgot to test with other symmetry functions...

Please sign in to comment.