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https://github.com/QuantumPackage/qp2.git
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Added do_mo_cholesky
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af8973770e
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@ -6,7 +6,7 @@ default: None
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[io_ao_cholesky]
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[io_ao_cholesky]
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type: Disk_access
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type: Disk_access
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doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
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doc: Read/Write |AO| Cholesky integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: None
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default: None
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@ -76,7 +76,7 @@ END_PROVIDER
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deallocate(cholesky_ao)
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deallocate(cholesky_ao)
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if (read_ao_cholesky) then
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if (read_ao_cholesky) then
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print *, 'Reading Cholesky vectors from disk...'
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print *, 'Reading Cholesky AO vectors from disk...'
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'R')
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'R')
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read(iunit) rank
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read(iunit) rank
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allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
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allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
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@ -486,7 +486,7 @@ END_PROVIDER
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cholesky_ao_num = rank
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cholesky_ao_num = rank
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if (write_ao_cholesky) then
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if (write_ao_cholesky) then
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print *, 'Writing Cholesky vectors to disk...'
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print *, 'Writing Cholesky AO vectors to disk...'
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W')
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W')
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write(iunit) rank
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write(iunit) rank
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write(iunit) cholesky_ao
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write(iunit) cholesky_ao
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@ -499,7 +499,7 @@ END_PROVIDER
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print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
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print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
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print *, ''
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print *, ''
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call wall_time(wall1)
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call wall_time(wall1)
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print*,'Time to provide AO cholesky vectors = ',wall1-wall0
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print*,'Time to provide AO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
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END_PROVIDER
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END_PROVIDER
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@ -1,3 +1,9 @@
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[io_mo_cholesky]
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type: Disk_access
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doc: Read/Write |MO| Cholesky integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[io_mo_two_e_integrals]
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[io_mo_two_e_integrals]
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type: Disk_access
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type: Disk_access
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doc: Read/Write |MO| integrals from/to disk [ Write | Read | None ]
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doc: Read/Write |MO| integrals from/to disk [ Write | Read | None ]
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@ -1,41 +1,73 @@
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BEGIN_PROVIDER [ logical, do_mo_cholesky ]
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implicit none
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BEGIN_DOC
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! If True, use Cholesky vectors for MO integrals
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END_DOC
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do_mo_cholesky = do_ao_cholesky
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END_PROVIDER
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BEGIN_PROVIDER [ integer, cholesky_mo_num ]
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BEGIN_PROVIDER [ integer, cholesky_mo_num ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Number of Cholesky vectors in MO basis
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! Number of Cholesky vectors in MO basis
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END_DOC
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END_DOC
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integer, external :: getUnitAndOpen
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integer :: iunit
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if (read_mo_cholesky) then
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'R')
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read(iunit) cholesky_mo_num
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close(iunit)
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else
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cholesky_mo_num = cholesky_ao_num
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cholesky_mo_num = cholesky_ao_num
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endif
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
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!BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
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implicit none
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! implicit none
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BEGIN_DOC
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! BEGIN_DOC
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! Cholesky vectors in MO basis
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! ! Cholesky vectors in MO basis
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END_DOC
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! END_DOC
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!
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integer :: k, i, j
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! integer :: k, i, j
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!
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call set_multiple_levels_omp(.False.)
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! call set_multiple_levels_omp(.False.)
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!$OMP PARALLEL DO PRIVATE(k)
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! !$OMP PARALLEL DO PRIVATE(k)
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do k=1,cholesky_mo_num
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! do k=1,cholesky_mo_num
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do j=1,mo_num
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! do j=1,mo_num
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do i=1,mo_num
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! do i=1,mo_num
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cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
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! cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
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enddo
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! enddo
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enddo
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! enddo
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enddo
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! enddo
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!$OMP END PARALLEL DO
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! !$OMP END PARALLEL DO
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!
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END_PROVIDER
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!END_PROVIDER
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!
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BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ]
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BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Cholesky vectors in MO basis
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! Cholesky vectors in MO basis. Warning: it is transposed wrt cholesky_ao:
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!
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! - cholesky_ao is (ao_num^2 x cholesky_ao_num)
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!
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! - cholesky_mo_transp is (cholesky_mo_num x mo_num^2)
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END_DOC
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END_DOC
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double precision, allocatable :: X(:,:,:)
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double precision, allocatable :: X(:,:,:)
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double precision :: wall0, wall1
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double precision :: wall0, wall1
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integer :: ierr
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integer, external :: getUnitAndOpen
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integer :: iunit, ierr, rank
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if (read_mo_cholesky) then
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print *, 'Reading Cholesky MO vectors from disk...'
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'R')
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read(iunit) rank
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if (cholesky_mo_num /= rank) then
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stop 'inconsistent rank'
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endif
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read(iunit) cholesky_mo_transp
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close(iunit)
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else
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print *, 'AO->MO Transformation of Cholesky vectors'
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print *, 'AO->MO Transformation of Cholesky vectors'
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call wall_time(wall0)
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call wall_time(wall0)
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@ -49,7 +81,18 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num,
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X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num)
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X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num)
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deallocate(X)
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deallocate(X)
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call wall_time(wall1)
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call wall_time(wall1)
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print*,'Time for AO->MO Cholesky vectors = ',wall1-wall0
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print*,'Time to provide MO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
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if (write_mo_cholesky) then
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print *, 'Writing Cholesky MO vectors to disk...'
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'W')
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write(iunit) rank
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write(iunit) cholesky_mo_transp
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close(iunit)
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call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read')
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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@ -1,12 +1,3 @@
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!BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
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! implicit none
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! BEGIN_DOC
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! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
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! END_DOC
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!
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! no_vvvv_integrals = .False.
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!END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
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BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -10,7 +10,7 @@
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double precision :: get_two_e_integral
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double precision :: get_two_e_integral
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double precision :: integral
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double precision :: integral
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if (do_ao_cholesky) then
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if (do_mo_cholesky) then
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double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
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double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
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allocate(buffer_jj(cholesky_mo_num,mo_num), buffer(mo_num,mo_num,mo_num))
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allocate(buffer_jj(cholesky_mo_num,mo_num), buffer(mo_num,mo_num,mo_num))
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@ -1362,7 +1362,7 @@ END_PROVIDER
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double precision :: get_two_e_integral
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double precision :: get_two_e_integral
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if (do_ao_cholesky) then
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if (do_mo_cholesky) then
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double precision, allocatable :: buffer(:,:)
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double precision, allocatable :: buffer(:,:)
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allocate (buffer(cholesky_mo_num,mo_num))
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allocate (buffer(cholesky_mo_num,mo_num))
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do k=1,cholesky_mo_num
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do k=1,cholesky_mo_num
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@ -41,6 +41,11 @@ subroutine run(f)
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integer , allocatable :: Vi(:,:)
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integer , allocatable :: Vi(:,:)
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double precision :: s
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double precision :: s
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! TODO:
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! - If Cholesky AO in trexio file, read cholesky ao vectors
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! - If Cholesky MO in trexio file, read cholesky mo vectors
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! - If Cholesky MO not in trexio file, force do_cholesky_mo to False
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if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
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if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
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rc = trexio_read_nucleus_repulsion(f, s)
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rc = trexio_read_nucleus_repulsion(f, s)
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if (rc /= TREXIO_SUCCESS) then
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if (rc /= TREXIO_SUCCESS) then
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