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Clean Cholesky MO

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This commit is contained in:
Anthony Scemama 2024-06-07 16:34:14 +02:00
parent 1b8e680c59
commit b080a7a5e9
4 changed files with 25 additions and 114 deletions
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6
src/mo_two_e_ints/EZFIO.cfg
View File

@ -17,12 +17,6 @@ interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_mo
[no_vvvv_integrals]
type: logical
doc: If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
interface: ezfio,provider,ocaml
default: false
[io_mo_two_e_integrals_erf]
type: Disk_access
doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]

6
src/mo_two_e_ints/cholesky.irp.f
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@ -68,7 +68,11 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num,
read(iunit) cholesky_mo_transp
close(iunit)
else
print *, ''
print *, 'AO->MO Transformation of Cholesky vectors'
print *, '-----------------------------------------'
print *, ''
call wall_time(wall0)
allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
@ -87,7 +91,7 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num,
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_num
write(iunit) cholesky_mo_transp
close(iunit)
call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read')

31
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -39,22 +39,10 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
return
endif
if (.not. do_direct_integrals) then
PROVIDE ao_two_e_integrals_in_map
endif
print *, ''
print *, 'AO -> MO integrals transformation'
print *, '---------------------------------'
print *, ''
call wall_time(wall_1)
call cpu_time(cpu_1)
if(no_vvvv_integrals)then
call four_idx_novvvv_old
else
if (do_ao_cholesky) then
if (do_mo_cholesky) then
call add_integrals_to_map_cholesky
else
if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
@ -63,7 +51,6 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
call add_integrals_to_map(full_ijkl_bitmask_4)
endif
endif
endif
call wall_time(wall_2)
call cpu_time(cpu_2)
@ -92,8 +79,15 @@ subroutine four_idx_dgemm
double precision, allocatable :: a1(:,:,:,:)
double precision, allocatable :: a2(:,:,:,:)
PROVIDE ao_two_e_integrals_in_map mo_coef
print *, ''
print *, 'DGEMM-based AO->MO Transformation'
print *, '---------------------------------'
print *, ''
if (ao_num > 1289) then
print *, irp_here, ': Integer overflow in ao_num**3'
print *, irp_here, ': Integer overflow in ao_num**3. Set do_ao_cholesky=.True.'
endif
allocate (a1(ao_num,ao_num,ao_num,ao_num))
@ -213,6 +207,12 @@ subroutine add_integrals_to_map(mask_ijkl)
PROVIDE ao_two_e_integrals_in_map mo_coef
print *, ''
print *, 'Sparse AO->MO Transformation'
print *, '----------------------------'
print *, ''
!Get list of MOs for i,j,k and l
!-------------------------------
@ -469,6 +469,7 @@ subroutine add_integrals_to_map_cholesky
integer(key_kind) , allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_value(:)
PROVIDE cholesky_mo_transp
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DEFAULT(SHARED) &

88
src/mo_two_e_ints/no_vvvv.irp.f
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@ -1,88 +0,0 @@
subroutine four_idx_novvvv_old
use map_module
use bitmasks
implicit none
BEGIN_DOC
! Retransform MO integrals for next CAS-SCF step
END_DOC
integer(bit_kind) :: mask_ijkl(N_int,4)
integer(bit_kind) :: mask_ijk(N_int,3)
print*,'Using partial transformation'
print*,'It will not transform all integrals with at least 3 indices within the virtuals'
integer :: i,j,k,l
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
! (core+inact+act) ^ 4
! <ii|ii>
print*, ''
print*, '<ii|ii>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!!
! (core+inact+act) ^ 2 (virt) ^2
! <iv|iv> = J_iv
print*, ''
print*, '<iv|iv>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = virt_bitmask(i,1)
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,4) = virt_bitmask(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
! (core+inact+act) ^ 2 (virt) ^2
! <ii|vv> = (iv|iv)
print*, ''
print*, '<ii|vv>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,3) = virt_bitmask(i,1)
mask_ijkl(i,4) = virt_bitmask(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
! if(.not.no_vvv_integrals)then
print*, ''
print*, '<rv|sv> and <rv|vs>'
do i = 1,N_int
mask_ijk(i,1) = virt_bitmask(i,1)
mask_ijk(i,2) = virt_bitmask(i,1)
mask_ijk(i,3) = virt_bitmask(i,1)
enddo
call add_integrals_to_map_three_indices(mask_ijk)
! endif
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!!
! (core+inact+act) ^ 3 (virt) ^1
! <iv|ii>
print*, ''
print*, '<iv|ii>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,4) = virt_bitmask(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!!
! (core+inact+act) ^ 1 (virt) ^3
! <iv|vv>
! if(.not.no_ivvv_integrals)then
print*, ''
print*, '<iv|vv>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = virt_bitmask(i,1)
mask_ijkl(i,3) = virt_bitmask(i,1)
mask_ijkl(i,4) = virt_bitmask(i,1)
enddo
call add_integrals_to_map_no_exit_34(mask_ijkl)
end