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Change matX to matXatomf and fix bug #371

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Sep 19, 2024
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Change matX to matXatomf and fix bug #371

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48 changes: 24 additions & 24 deletions src/exx_kernel_default.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@
!! exx_kernel_default
!!
!! PURPOSE
!! Holds the routines to compute exact exchange matrix (matX)
!! Holds the routines to compute exact exchange matrix (matXatomf)
!! Parallelized version deriving from multiply_kernel_default
!!
!! AUTHOR
Expand Down Expand Up @@ -106,7 +106,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
!
use matrix_data, only: Hrange, Srange, Xrange, SXrange
use mult_module, only: S_X_SX, mat_p, mult
use mult_module, only: matX, matK, matrix_scale, matrix_trace
use mult_module, only: matXatomf, matK, matrix_scale, matrix_trace
use mult_module, only: matrix_product_trace, matrix_product_trace_length
use mult_module, only: return_matrix_value, matrix_pos
use mult_module, only: store_matrix_value, store_matrix_value_pos
Expand Down Expand Up @@ -321,7 +321,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
!
!==============================================================================================================
!
call matrix_scale(zero,matX( exxspin ))
call matrix_scale(zero,matXatomf( exxspin ))
!
call start_timer(tmr_std_exx_kernel)
!
Expand Down Expand Up @@ -478,11 +478,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
call m_kern_exx_cri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,&
ibpart_rem,ibseq_rem,ibndimj_rem, &
b_rem, &
mat_p(matX( exxspin ))%matrix, &
mat_p(matXatomf( exxspin ))%matrix, &
mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, &
mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, &
lenb_rem, &
mat_p(matX( exxspin ))%length)
mat_p(matXatomf( exxspin ))%length)

else if ( scheme == 2 ) then

Expand All @@ -491,11 +491,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,&
ibpart_rem,ibseq_rem, &
b_rem, &
mat_p(matX( exxspin ))%matrix, &
mat_p(matXatomf( exxspin ))%matrix, &
mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, &
mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, &
lenb_rem, &
mat_p(matX( exxspin ))%length, backup_eris)
mat_p(matXatomf( exxspin ))%length, backup_eris)

else if (scheme == 3 ) then

Expand All @@ -511,11 +511,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,&
ibpart_rem,ibseq_rem, &
b_rem, &
mat_p(matX( exxspin ))%matrix, &
mat_p(matXatomf( exxspin ))%matrix, &
mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, &
mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, &
lenb_rem, &
mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. )
mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. )


if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, &
Expand Down Expand Up @@ -548,11 +548,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,&
ibpart_rem,ibseq_rem, &
b_rem, &
mat_p(matX( exxspin ))%matrix, &
mat_p(matXatomf( exxspin ))%matrix, &
mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, &
mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, &
lenb_rem, &
mat_p(matX( exxspin ))%length, nb_eris, get_exx, exx_filter )
mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, exx_filter )
end if
!
!call my_barrier()
Expand All @@ -565,11 +565,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,&
ibpart_rem,ibseq_rem, &
b_rem, &
mat_p(matX( exxspin ))%matrix, &
mat_p(matXatomf( exxspin ))%matrix, &
mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, &
mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, &
lenb_rem, &
mat_p(matX( exxspin ))%length, backup_eris)
mat_p(matXatomf( exxspin ))%length, backup_eris)

else
!
Expand All @@ -581,11 +581,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,&
ibpart_rem,ibseq_rem, &
b_rem, &
mat_p(matX( exxspin ))%matrix, &
mat_p(matXatomf( exxspin ))%matrix, &
mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, &
mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, &
lenb_rem, &
mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. )
mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. )
end if

else if ( scheme == -1 ) then
Expand All @@ -598,11 +598,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,&
ibpart_rem,ibseq_rem, &
b_rem, &
mat_p(matX( exxspin ))%matrix, &
mat_p(matXatomf( exxspin ))%matrix, &
mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, &
mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, &
lenb_rem, &
mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. )
mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. )

end if

Expand Down Expand Up @@ -1299,8 +1299,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, &
dv = grid_spacing**3
count = 0
should_allocate = exx_alloc .and. (.not. exx_gto)
should_allocate = .true.
!print*, should_allocate
!
!!$
!!$ ****[ k loop ]****
Expand Down Expand Up @@ -1366,10 +1364,12 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, &
call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug)
!
if ( should_allocate ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc')
phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer
!
if (.not. exx_gto) call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, &
ia%xyz,ia%nsup,phi_i,r_int,xyz_zero)
if(.not.exx_gto) then
phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer
!
call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, &
ia%xyz,ia%nsup,phi_i,r_int,xyz_zero)
end if
!
!!$
!!$ ****[ j loop ]****
Expand Down Expand Up @@ -1417,7 +1417,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, &
!$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr, &
!$omp i_nt,j_nt,k_nt,l_nt)
!
Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer
if(.not.exx_gto) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer
!$omp do schedule(dynamic)
jb_loop: do nsf_jb = 1, jb%nsup
!
Expand Down
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