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Add possibility of single precision cholesky vectors

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This commit is contained in:
Anthony Scemama 2025-02-13 15:05:27 +01:00
parent 70ad9f31b3
commit 96e2783d1e
4 changed files with 121 additions and 86 deletions
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2
src/ao_two_e_ints/cholesky.irp.f
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@ -469,7 +469,7 @@ END_PROVIDER
!$OMP PARALLEL DO PRIVATE(k,j)
do k=1,rank
do j=1,ao_num
cholesky_ao(1:ao_num,j,rank-k+1) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,rank-k+1)
cholesky_ao(1:ao_num,j,k) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,rank-k+1)
enddo
enddo
!$OMP END PARALLEL DO

6
src/mo_two_e_ints/EZFIO.cfg
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@ -29,4 +29,10 @@ doc: Read/Write MO integrals with the long range interaction from/to disk [ W
interface: ezfio,provider,ocaml
default: None
[mo_cholesky_double]
type: logical
doc: Use double precision to build integrals from Cholesky vectors
interface: ezfio,provider,ocaml
default: True

6
src/mo_two_e_ints/cholesky.irp.f
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@ -175,9 +175,9 @@ BEGIN_PROVIDER [ real, cholesky_mo_transp_sp, (cholesky_mo_num, mo_num, mo_num)
integer :: i,j,k
!$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_mo_num
do j=1,mo_num
do i=1,mo_num
do j=1,mo_num
do i=1,mo_num
do k=1,cholesky_mo_num
cholesky_mo_transp_sp(k,i,j) = cholesky_mo_transp(k,i,j)
enddo
enddo

193
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -9,15 +9,6 @@ BEGIN_PROVIDER [ logical, all_mo_integrals ]
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache mo_two_e_integrals_jj_exchange mo_two_e_integrals_jj_anti mo_two_e_integrals_jj big_array_exchange_integrals big_array_coulomb_integrals mo_one_e_integrals
END_PROVIDER
BEGIN_PROVIDER [ logical, mo_cholesky_double ]
implicit none
BEGIN_DOC
! If true, use double precision to compute integrals from cholesky vectors
END_DOC
mo_cholesky_double = .True.
END_PROVIDER
!! MO Map
!! ======
@ -193,13 +184,14 @@ double precision function get_two_e_integral(i,j,k,l,map)
if (mo_cholesky_double) then
get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1)
else
get_two_e_integral = 0.d0
do isplit=1,4
get_two_e_integral = get_two_e_integral + &
sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1)
enddo
get_two_e_integral = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,j,l), 1)
! get_two_e_integral = 0.d0
! do isplit=1,4
! get_two_e_integral = get_two_e_integral + &
! sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1)
! enddo
endif
else
@ -244,7 +236,7 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
ii = ior(ii, j-mo_integrals_cache_min)
if (do_mo_cholesky.and. .not.mo_cholesky_double) then
allocate(out_val_sp(sze))
allocate(out_val_sp(mo_num))
endif
if (iand(ii, -mo_integrals_cache_size) == 0) then
@ -261,22 +253,27 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
cholesky_mo_transp(1,j,l), 1, 0.d0, &
out_val, 1)
else
integer :: isplit
call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
mo_integrals_cache_min-1, 1., &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
out_val_sp, 1)
out_val(1:mo_integrals_cache_min-1) += out_val_sp(1:mo_integrals_cache_min-1)
call sgemv('T', cholesky_mo_num, mo_integrals_cache_min-1, 1., &
cholesky_mo_transp_sp(1,1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(1,j,l), 1, 0., &
out_val_sp, 1)
out_val(1:mo_integrals_cache_min-1) = out_val_sp(1:mo_integrals_cache_min-1)
do isplit=2,4
call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
mo_integrals_cache_min-1, 1., &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
out_val_sp, 1)
out_val(1:mo_integrals_cache_min-1) += out_val_sp(1:mo_integrals_cache_min-1)
enddo
! integer :: isplit
! isplit=1
! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! mo_integrals_cache_min-1, 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
! out_val_sp, 1)
! out_val(1:mo_integrals_cache_min-1) = out_val_sp(1:mo_integrals_cache_min-1)
! do isplit=2,4
! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! mo_integrals_cache_min-1, 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
! out_val_sp, 1)
! out_val(1:mo_integrals_cache_min-1) += out_val_sp(1:mo_integrals_cache_min-1)
! enddo
endif
else
@ -318,15 +315,26 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
cholesky_mo_transp(1,j,l), 1, 0.d0, &
out_val(mo_integrals_cache_max+1), 1)
else
out_val = 0.d0
do isplit=1,4
call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
mo_num-mo_integrals_cache_max, 1., &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),mo_integrals_cache_max+1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
out_val_sp(mo_integrals_cache_max+1), 1)
out_val(mo_integrals_cache_max+1:sze) += out_val_sp(mo_integrals_cache_max+1:sze)
enddo
call sgemv('T', cholesky_mo_num, mo_num-mo_integrals_cache_max, 1., &
cholesky_mo_transp_sp(1,mo_integrals_cache_max+1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(1,j,l), 1, 0., &
out_val_sp(mo_integrals_cache_max+1), 1)
out_val(mo_integrals_cache_max+1:sze) = out_val_sp(mo_integrals_cache_max+1:sze)
! isplit=1
! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! mo_num-mo_integrals_cache_max, 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),mo_integrals_cache_max+1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
! out_val_sp(mo_integrals_cache_max+1), 1)
! out_val(mo_integrals_cache_max+1:sze) = out_val_sp(mo_integrals_cache_max+1:sze)
! do isplit=2,4
! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! mo_num-mo_integrals_cache_max, 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),mo_integrals_cache_max+1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
! out_val_sp(mo_integrals_cache_max+1), 1)
! out_val(mo_integrals_cache_max+1:sze) += out_val_sp(mo_integrals_cache_max+1:sze)
! enddo
endif
else
@ -366,15 +374,26 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
cholesky_mo_transp(1,j,l), 1, 0.d0, &
out_val, 1)
else
out_val = 0.d0
do isplit=1,4
call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
sze, 1., &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
out_val_sp, 1)
out_val(1:sze) += out_val_sp(1:sze)
enddo
call sgemv('T', cholesky_mo_num, sze, 1., &
cholesky_mo_transp_sp(1,1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(1,j,l), 1, 0., &
out_val_sp, 1)
out_val(1:sze) = out_val_sp(1:sze)
! isplit=1
! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! sze, 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
! out_val_sp, 1)
! out_val(1:sze) = out_val_sp(1:sze)
! do isplit=2,4
! call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! sze, 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
! out_val_sp, 1)
! out_val(1:sze) += out_val_sp(1:sze)
! enddo
endif
else
@ -459,23 +478,30 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, &
out_array, sze)
else
integer :: isplit
double precision, allocatable :: out_array_sp(:,:)
real, allocatable :: out_array_sp(:,:)
allocate(out_array_sp(sze,sze))
call sgemm('T', 'N', mo_num, mo_num, &
cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1.d0, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0.d0, &
call sgemm('T', 'N', mo_num, mo_num, cholesky_mo_num, 1.0, &
cholesky_mo_transp_sp(1,1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(1,1,l), cholesky_mo_num, 0.0, &
out_array_sp, sze)
out_array(1:sze,1:sze) = out_array_sp(1:sze,1:sze)
do isplit=2,4
call sgemm('T', 'N', mo_num, mo_num, &
cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1.d0, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0.d0, &
out_array_sp, sze)
out_array(1:sze,1:sze) = out_array(1:sze,1:sze) + out_array_sp(1:sze,1:sze)
enddo
!
! isplit=1
! call sgemm('T', 'N', mo_num, mo_num, &
! cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0., &
! out_array_sp, sze)
! out_array(1:sze,1:sze) = out_array_sp(1:sze,1:sze)
! integer :: isplit
! do isplit=2,4
! call sgemm('T', 'N', mo_num, mo_num, &
! cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1., &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0., &
! out_array_sp, sze)
! out_array(1:sze,1:sze) = out_array(1:sze,1:sze) + out_array_sp(1:sze,1:sze)
! enddo
deallocate(out_array_sp)
endif
@ -631,12 +657,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
integer :: isplit
do i=1,mo_integrals_cache_min-1
out_val(i) = 0.d0
do isplit=1,4
out_val(i) += sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,l), 1)
enddo
out_val(i) = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,i,l), 1)
! out_val(i) = 0.d0
! do isplit=1,4
! out_val(i) += sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,l), 1)
! enddo
enddo
do i=mo_integrals_cache_min,mo_integrals_cache_max
@ -644,12 +671,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
enddo
do i=mo_integrals_cache_max, sze
out_val(i) = 0.d0
do isplit=1,4
out_val(i) += sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,l), 1)
enddo
out_val(i) = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,i,l), 1)
! out_val(i) = 0.d0
! do isplit=1,4
! out_val(i) += sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,l), 1)
! enddo
enddo
endif
@ -663,12 +691,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
enddo
else
do i=1,sze
out_val(i) = 0.d0
do isplit=1,4
out_val(i) += sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,l), 1)
enddo
out_val(i) = sdot(cholesky_mo_num, cholesky_mo_transp_sp(1,i,k), 1, cholesky_mo_transp_sp(1,i,l), 1)
! out_val(i) = 0.d0
! do isplit=1,4
! out_val(i) += sdot(cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,k), 1, &
! cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),i,l), 1)
! enddo
enddo
endif