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Removed all f-code requiring omp_lib from FCHL code #111

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May 21, 2019
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Removed all f-code requiring omp_lib from FCHL code #111

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61 changes: 1 addition & 60 deletions qml/fchl/ffchl_electric_field_kernels.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -8,8 +8,6 @@ subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2

use ffchl_kernels, only: kernel

use omp_lib, only: omp_get_wtime

implicit none

! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)
Expand Down Expand Up @@ -121,11 +119,7 @@ subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2
! Max number of neighbors
integer :: maxneigh1
integer :: maxneigh2

! Variables to calculate time
double precision :: t_start, t_end

if (verbose) write (*,*) "CLEARING KERNEL MEM"
kernels(:,:,:) = 0.0d0

! Get max number of neighbors
Expand Down Expand Up @@ -229,9 +223,6 @@ subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2
enddo
enddo

t_start = omp_get_wtime()
if (verbose) write (*,"(A)", advance="no") "KERNEL WITH FIELDS"

!$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj)
do a = 1, nm1
ni = n1(a)
Expand All @@ -258,12 +249,6 @@ subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2
enddo
!$OMP END PARALLEL DO

t_end = omp_get_wtime()
if (verbose) write (*,"(A,F12.4,A)") " Time = ", t_end - t_start, " s"

t_start = omp_get_wtime()
if (verbose) write (*,"(A)", advance="no") "KERNEL EF DERIVATIVE 1/2"

!$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)
do a = 1, nm1
ni = n1(a)
Expand Down Expand Up @@ -310,11 +295,6 @@ subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2
enddo
!$OMP END PARALLEL DO

t_end = omp_get_wtime()
if (verbose) write (*,"(A,F12.4,A)") " Time = ", t_end - t_start, " s"

t_start = omp_get_wtime()
if (verbose) write (*,"(A)", advance="no") "KERNEL EF DERIVATIVE 2/2"
!$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)

do a = 1, nm2
Expand Down Expand Up @@ -364,12 +344,6 @@ subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2
enddo
!$OMP END PARALLEL DO

t_end = omp_get_wtime()
if (verbose) write (*,"(A,F12.4,A)") " Time = ", t_end - t_start, " s"

t_start = omp_get_wtime()
if (verbose) write (*,"(A)", advance="no") "KERNEL EF HESSIAN "

! should be zero?

!$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)
Expand Down Expand Up @@ -419,9 +393,6 @@ subroutine fget_ef_gaussian_process_kernels_fchl(x1, x2, verbose, f1, f2, n1, n2
enddo
!$OMP END PARALLEL DO

t_end = omp_get_wtime()
if (verbose) write (*,"(A,F12.4,A)") " Time = ", t_end - t_start, " s"

deallocate(self_scalar1)
deallocate(self_scalar1_ef)
deallocate(ksi1)
Expand All @@ -444,8 +415,6 @@ subroutine fget_ef_atomic_local_kernels_fchl(x1, x2, verbose, f2, n1, n2, nneigh

use ffchl_kernels, only: kernel

use omp_lib, only: omp_get_wtime

implicit none

! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)
Expand Down Expand Up @@ -545,11 +514,7 @@ subroutine fget_ef_atomic_local_kernels_fchl(x1, x2, verbose, f2, n1, n2, nneigh
! Max number of neighbors
integer :: maxneigh1
integer :: maxneigh2

! Variables to calculate time
double precision :: t_start, t_end

if (verbose) write (*,*) "CLEARING KERNEL MEM"

kernels(:,:,:) = 0.0d0

! Get max number of neighbors
Expand Down Expand Up @@ -594,17 +559,8 @@ subroutine fget_ef_atomic_local_kernels_fchl(x1, x2, verbose, f2, n1, n2, nneigh
self_scalar2 = get_selfscalar(x2, nm2, n2, nneigh2, ksi2, sinp2, cosp2, t_width, d_width, &
& cut_distance, order, pd, ang_norm2,distance_scale, angular_scale, alchemy, verbose)


kernels(:,:,:) = 0.0d0


! write (*,*) nm1, nm2, na1
! write (*,*) size(kernels,dim=1), size(kernels,dim=2), size(kernels,dim=3)


t_start = omp_get_wtime()
if (verbose) write (*,"(A)", advance="no") "KERNEL"

!$OMP PARALLEL DO schedule(dynamic) PRIVATE(ni,nj,idx1,s12)
do a = 1, nm1
ni = n1(a)
Expand Down Expand Up @@ -634,9 +590,6 @@ subroutine fget_ef_atomic_local_kernels_fchl(x1, x2, verbose, f2, n1, n2, nneigh
enddo
!$OMP END PARALLEL DO

t_end = omp_get_wtime()
if (verbose) write (*,"(A,F12.4,A)") " Time = ", t_end - t_start, " s"

deallocate(self_scalar1)
deallocate(self_scalar2)
deallocate(ksi1)
Expand All @@ -658,8 +611,6 @@ subroutine fget_ef_atomic_local_gradient_kernels_fchl(x1, x2, verbose, n1, n2, n

use ffchl_kernels, only: kernel

use omp_lib, only: omp_get_wtime

implicit none

! fchl descriptors for the training set, format (i,maxatoms,5,maxneighbors)
Expand Down Expand Up @@ -761,10 +712,6 @@ subroutine fget_ef_atomic_local_gradient_kernels_fchl(x1, x2, verbose, n1, n2, n
integer :: maxneigh1
integer :: maxneigh2

! Variables to calculate time
double precision :: t_start, t_end

if (verbose) write (*,*) "CLEARING KERNEL MEM"
kernels(:,:,:) = 0.0d0

! Get max number of neighbors
Expand Down Expand Up @@ -821,9 +768,6 @@ subroutine fget_ef_atomic_local_gradient_kernels_fchl(x1, x2, verbose, n1, n2, n
enddo
enddo

t_start = omp_get_wtime()
if (verbose) write (*,"(A)", advance="no") "KERNEL EF DERIVATIVE"

!$OMP PARALLEL DO schedule(dynamic) PRIVATE(s12,ni,nj,idx_a,idx_b)

do a = 1, nm1
Expand Down Expand Up @@ -873,9 +817,6 @@ subroutine fget_ef_atomic_local_gradient_kernels_fchl(x1, x2, verbose, n1, n2, n

kernels = kernels / (2 * df)

t_end = omp_get_wtime()
if (verbose) write (*,"(A,F12.4,A)") " Time = ", t_end - t_start, " s"

deallocate(self_scalar1)
deallocate(self_scalar2_ef)
deallocate(ksi1)
Expand Down
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