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Added do_mo_cholesky

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This commit is contained in:
Anthony Scemama 2024-06-07 16:09:53 +02:00
parent af8973770e
commit f58df5e816
8 changed files with 97 additions and 52 deletions
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2
src/ao_two_e_ints/EZFIO.cfg
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@ -6,7 +6,7 @@ default: None
[io_ao_cholesky]
type: Disk_access
doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
doc: Read/Write |AO| Cholesky integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None

6
src/ao_two_e_ints/cholesky.irp.f
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@ -76,7 +76,7 @@ END_PROVIDER
deallocate(cholesky_ao)
if (read_ao_cholesky) then
print *, 'Reading Cholesky vectors from disk...'
print *, 'Reading Cholesky AO vectors from disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'R')
read(iunit) rank
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
@ -486,7 +486,7 @@ END_PROVIDER
cholesky_ao_num = rank
if (write_ao_cholesky) then
print *, 'Writing Cholesky vectors to disk...'
print *, 'Writing Cholesky AO vectors to disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W')
write(iunit) rank
write(iunit) cholesky_ao
@ -499,7 +499,7 @@ END_PROVIDER
print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
print *, ''
call wall_time(wall1)
print*,'Time to provide AO cholesky vectors = ',wall1-wall0
print*,'Time to provide AO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
END_PROVIDER

6
src/mo_two_e_ints/EZFIO.cfg
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@ -1,3 +1,9 @@
[io_mo_cholesky]
type: Disk_access
doc: Read/Write |MO| Cholesky integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[io_mo_two_e_integrals]
type: Disk_access
doc: Read/Write |MO| integrals from/to disk [ Write | Read | None ]

117
src/mo_two_e_ints/cholesky.irp.f
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@ -1,55 +1,98 @@
BEGIN_PROVIDER [ logical, do_mo_cholesky ]
implicit none
BEGIN_DOC
! If True, use Cholesky vectors for MO integrals
END_DOC
do_mo_cholesky = do_ao_cholesky
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_mo_num ]
implicit none
BEGIN_DOC
! Number of Cholesky vectors in MO basis
END_DOC
cholesky_mo_num = cholesky_ao_num
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
integer :: k, i, j
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_mo_num
do j=1,mo_num
do i=1,mo_num
cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
integer, external :: getUnitAndOpen
integer :: iunit
if (read_mo_cholesky) then
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'R')
read(iunit) cholesky_mo_num
close(iunit)
else
cholesky_mo_num = cholesky_ao_num
endif
END_PROVIDER
!BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
! implicit none
! BEGIN_DOC
! ! Cholesky vectors in MO basis
! END_DOC
!
! integer :: k, i, j
!
! call set_multiple_levels_omp(.False.)
! !$OMP PARALLEL DO PRIVATE(k)
! do k=1,cholesky_mo_num
! do j=1,mo_num
! do i=1,mo_num
! cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
! enddo
! enddo
! enddo
! !$OMP END PARALLEL DO
!
!END_PROVIDER
!
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
! Cholesky vectors in MO basis. Warning: it is transposed wrt cholesky_ao:
!
! - cholesky_ao is (ao_num^2 x cholesky_ao_num)
!
! - cholesky_mo_transp is (cholesky_mo_num x mo_num^2)
END_DOC
double precision, allocatable :: X(:,:,:)
double precision :: wall0, wall1
integer :: ierr
print *, 'AO->MO Transformation of Cholesky vectors'
call wall_time(wall0)
integer, external :: getUnitAndOpen
integer :: iunit, ierr, rank
allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': Allocation failed'
endif
call dgemm('T','N', ao_num*cholesky_mo_num, mo_num, ao_num, 1.d0, &
cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_mo_num)
call dgemm('T','N', cholesky_mo_num*mo_num, mo_num, ao_num, 1.d0, &
X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num)
deallocate(X)
call wall_time(wall1)
print*,'Time for AO->MO Cholesky vectors = ',wall1-wall0
if (read_mo_cholesky) then
print *, 'Reading Cholesky MO vectors from disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'R')
read(iunit) rank
if (cholesky_mo_num /= rank) then
stop 'inconsistent rank'
endif
read(iunit) cholesky_mo_transp
close(iunit)
else
print *, 'AO->MO Transformation of Cholesky vectors'
call wall_time(wall0)
allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': Allocation failed'
endif
call dgemm('T','N', ao_num*cholesky_mo_num, mo_num, ao_num, 1.d0, &
cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_mo_num)
call dgemm('T','N', cholesky_mo_num*mo_num, mo_num, ao_num, 1.d0, &
X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num)
deallocate(X)
call wall_time(wall1)
print*,'Time to provide MO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
if (write_mo_cholesky) then
print *, 'Writing Cholesky MO vectors to disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'W')
write(iunit) rank
write(iunit) cholesky_mo_transp
close(iunit)
call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read')
endif
endif
END_PROVIDER

9
src/mo_two_e_ints/four_idx_novvvv.irp.f
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@ -1,12 +1,3 @@
!BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
! implicit none
! BEGIN_DOC
! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
! END_DOC
!
! no_vvvv_integrals = .False.
!END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
implicit none
BEGIN_DOC

2
src/mo_two_e_ints/integrals_3_index.irp.f
View File

@ -10,7 +10,7 @@
double precision :: get_two_e_integral
double precision :: integral
if (do_ao_cholesky) then
if (do_mo_cholesky) then
double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
allocate(buffer_jj(cholesky_mo_num,mo_num), buffer(mo_num,mo_num,mo_num))

2
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -1362,7 +1362,7 @@ END_PROVIDER
double precision :: get_two_e_integral
if (do_ao_cholesky) then
if (do_mo_cholesky) then
double precision, allocatable :: buffer(:,:)
allocate (buffer(cholesky_mo_num,mo_num))
do k=1,cholesky_mo_num

5
src/trexio/import_trexio_integrals.irp.f
View File

@ -41,6 +41,11 @@ subroutine run(f)
integer , allocatable :: Vi(:,:)
double precision :: s
! TODO:
! - If Cholesky AO in trexio file, read cholesky ao vectors
! - If Cholesky MO in trexio file, read cholesky mo vectors
! - If Cholesky MO not in trexio file, force do_cholesky_mo to False
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
rc = trexio_read_nucleus_repulsion(f, s)
if (rc /= TREXIO_SUCCESS) then