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FCHL19 with periodic boundary conditions and OpenMP. #137

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FCHL19 with periodic boundary conditions and OpenMP. #137

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d36433c
Introduced OpenMP parallelization and periodic boundary conditions su…
Feb 28, 2021
e40699b
first version of test job for PBC with FCHL19 forces learning
SMaxMA Mar 4, 2021
68ef9ea
Updated files' headers.
kvkarandashev Mar 4, 2021
55afd82
Second draft for a test for PBC implementation for FCHL19.
kvkarandashev Mar 9, 2021
9faadbc
Minor FCHL revision.
kvkarandashev Apr 1, 2024
8bcc070
Minor nitpick.
kvkarandashev Apr 1, 2024
588e967
PBC gradient fix.
kvkarandashev Apr 11, 2024
7d13151
PBC gradient fix.
kvkarandashev Apr 12, 2024
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8 changes: 5 additions & 3 deletions qml/kernels/fgradient_kernels.f90
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
! MIT License
!
! Copyright (c) 2018-2019 Anders Steen Christensen
! Copyright (c) 2018-2021 Anders Steen Christensen, Konstantin Karandashev
!
! Permission is hereby granted, free of charge, to any person obtaining a copy
! of this software and associated documentation files (the "Software"), to deal
Expand Down Expand Up @@ -591,6 +591,7 @@ subroutine fatomic_local_gradient_kernel(x1, x2, dx2, q1, q2, n1, n2, nm1, nm2,
sorted_derivs = 0.0d0

! Presort the representation derivatives
!$OMP PARALLEL DO PRIVATE(idx2) schedule(dynamic)
do b = 1, nm2
do i2 = 1, n2(b)
idx2 = 0
Expand All @@ -606,10 +607,11 @@ subroutine fatomic_local_gradient_kernel(x1, x2, dx2, q1, q2, n1, n2, nm1, nm2,
enddo
enddo
enddo
!$OMP END PARALLEL DO

kernel = 0.0d0

!$OMP PARALLEL DO PRIVATE(idx2_end,idx2_start,d,expd,idx1_start,idx1) schedule(dynamic)
!$OMP PARALLEL DO PRIVATE(idx2_end,idx2_start,d,expd,idx1_start,idx1) schedule(dynamic)
do a = 1, nm1

idx1_start = sum(n1(:a)) - n1(a) + 1
Expand Down Expand Up @@ -642,7 +644,7 @@ subroutine fatomic_local_gradient_kernel(x1, x2, dx2, q1, q2, n1, n2, nm1, nm2,
enddo
enddo
enddo
!$OMP END PARALLEL do
!$OMP END PARALLEL do

deallocate(sorted_derivs)
deallocate(d)
Expand Down
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