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https://github.com/QuantumPackage/qp2.git
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Anthony Scemama
d2494ac323
Conflicts: src/ao_two_e_ints/cholesky.irp.f src/mo_two_e_ints/cholesky.irp.f
48 lines
1.1 KiB
Fortran
48 lines
1.1 KiB
Fortran
BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num) ]
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implicit none
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BEGIN_DOC
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! Cholesky vectors in MO basis
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END_DOC
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integer :: k
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call set_multiple_levels_omp(.False.)
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print *, 'AO->MO Transformation of Cholesky vectors'
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,cholesky_ao_num
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call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
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enddo
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!$OMP END PARALLEL DO
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print *, ''
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Cholesky vectors in MO basis
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END_DOC
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integer :: i,j,k
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double precision, allocatable :: buffer(:,:)
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print *, 'AO->MO Transformation of Cholesky vectors .'
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!$OMP PARALLEL PRIVATE(i,j,k,buffer)
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allocate(buffer(mo_num,mo_num))
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!$OMP DO SCHEDULE(static)
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do k=1,cholesky_ao_num
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call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num)
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do j=1,mo_num
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do i=1,mo_num
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cholesky_mo_transp(k,i,j) = buffer(i,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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deallocate(buffer)
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!$OMP END PARALLEL
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print *, ''
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END_PROVIDER
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