PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

Initialization

Browse Source
This commit is contained in:
Anthony Scemama 2024-06-05 02:51:12 +02:00
parent b9f041e5e5
commit 19286bede4
1 changed files with 6 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/ao_two_e_ints/cholesky.irp.f
View File

@ -248,7 +248,7 @@ END_PROVIDER
allocate(Delta(np,nq)) allocate(Delta(np,nq))
delta_on_disk = .False. delta_on_disk = .False.
endif endif
print *, delta_on_disk !print *, delta_on_disk
allocate(Delta_col(np)) allocate(Delta_col(np))
@ -275,7 +275,7 @@ END_PROVIDER
!print *, 'N, rank, block_size', N, rank, block_size !print *, 'N, rank, block_size', N, rank, block_size
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q,j) !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q)
do k=1,N do k=1,N
!$OMP DO !$OMP DO
do p=1,np do p=1,np
@ -356,6 +356,8 @@ END_PROVIDER
Delta_col(k) = & Delta_col(k) = &
ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),& ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
addr1(Dset(m)), addr2(Dset(m))) addr1(Dset(m)), addr2(Dset(m)))
else
Delta_col(k) = 0.d0
endif endif
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
@ -367,6 +369,8 @@ END_PROVIDER
Delta_col(k) = & Delta_col(k) = &
get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),& get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map) addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
else
Delta_col(k) = 0.d0
endif endif
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO