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Fast 4-idx transformation

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This commit is contained in:
Anthony Scemama 2019-07-05 23:53:05 +02:00
parent 0336738109
commit a744bc30d4
5 changed files with 70 additions and 139 deletions
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1
src/casscf/bielec.irp.f
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@ -153,4 +153,3 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
!$OMP END PARALLEL DO
END_PROVIDER

7
src/casscf/casscf.irp.f
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@ -4,10 +4,8 @@ program casscf
! TODO : Put the documentation of the program here
END_DOC
no_vvvv_integrals = .True.
no_ivvv_integrals = .True.
no_vvv_integrals = .True.
pt2_max = 0.02
SOFT_TOUCH no_vvvv_integrals no_vvv_integrals pt2_max
SOFT_TOUCH no_vvvv_integrals pt2_max
call run
end
@ -41,8 +39,7 @@ subroutine run
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
read_wf = .True.
call map_deinit(mo_integrals_map)
FREE mo_two_e_integrals_in_map mo_integrals_map
call clear_mo_map
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
enddo

21
src/mo_two_e_ints/EZFIO.cfg
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@ -11,24 +11,3 @@ 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 4 virtual indices
interface: ezfio,provider,ocaml
default: False
ezfio_name: no_vvvv_integrals
[no_ivvv_integrals]
type: logical
doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
interface: ezfio,provider,ocaml
default: False
ezfio_name: no_ivvv_integrals
[no_vvv_integrals]
type: logical
doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
interface: ezfio,provider,ocaml
default: False
ezfio_name: no_vvv_integrals

154
src/mo_two_e_ints/four_idx_novvvv.irp.f
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@ -1,3 +1,12 @@
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
@ -48,122 +57,53 @@ subroutine four_idx_novvvv
! Retransform MO integrals for next CAS-SCF step
END_DOC
integer :: i,j,k,l,n_integrals
double precision, allocatable :: f(:,:,:), d(:,:), T(:,:,:,:)
double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
double precision, external :: get_ao_two_e_integral
integer(key_kind), allocatable :: idx(:)
real(integral_kind), allocatable :: values(:)
integer :: p,q,r,s
double precision, allocatable :: ijij(:), ijji(:), jqjs(:,:,:), jqrj(:,:,:)
double precision :: c
allocate (jqjs(mo_num,ao_num,ao_num), jqrj(mo_num,ao_num,ao_num))
allocate( T(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) )
allocate( T(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) , &
T2(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) )
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(mo_num,ao_num,T,n_core_inact_act_orb, mo_coef_transp, &
!$OMP mo_integrals_threshold,mo_coef,mo_integrals_map, &
!$OMP list_core_inact_act,jqjs,jqrj,ao_integrals_map) &
!$OMP list_core_inact_act,T2,ao_integrals_map) &
!$OMP PRIVATE(i,j,k,l,p,q,r,s,idx,values,n_integrals, &
!$OMP f,d,c,ijij,ijji)
allocate(f(ao_num,ao_num,ao_num), d(mo_num,mo_num), &
!$OMP f,f2,d,c)
allocate(f(ao_num,ao_num,ao_num), f2(ao_num,ao_num,ao_num), d(mo_num,mo_num), &
idx(mo_num*mo_num), values(mo_num*mo_num) )
allocate(ijij(mo_num), ijji(mo_num))
! <aa|vv>
!$OMP DO
do s=1,ao_num
T(:,:,:,s) = 0.d0
jqjs(:,:,s) = 0.d0
jqrj(:,:,s) = 0.d0
enddo
!$OMP END DO
!$OMP DO
do s=1,ao_num
do r=1,ao_num
do q=1,ao_num
do p=1,r
f(p,q,r) = get_ao_two_e_integral(p,q,r,s,ao_integrals_map)
f(r,q,p) = f(p,q,r)
f (p,q,r) = get_ao_two_e_integral(p,q,r,s,ao_integrals_map)
f (r,q,p) = f(p,q,r)
enddo
enddo
enddo
! f(p,q,r) = <pq|rs>
do r=1,ao_num
call ao_to_mo_novirt(f(1,1,r),size(f,1),T(1,1,r,s),size(T,1))
enddo
! T(i,j,p,q) = <ij|rs>
! Diagonal
do r=1,ao_num
do q=1,ao_num
do p=1,ao_num
if (dabs(f(p,q,r)) >= mo_integrals_threshold) then
do i=1,mo_num
jqjs(i,q,s) = jqjs(i,q,s) + mo_coef_transp(i,p) * f(p,q,r) * mo_coef_transp(i,r)
enddo
endif
f2(p,q,r) = f(p,r,q)
enddo
enddo
enddo
! f (p,q,r) = <pq|rs>
! f2(p,q,r) = <pr|qs>
enddo
!$OMP END DO NOWAIT
!$OMP DO
do s=1,ao_num
do r=1,ao_num
do q=1,r
do p=1,ao_num
f(p,q,r) = get_ao_two_e_integral(p,q,s,r,ao_integrals_map)
f(p,r,q) = f(p,q,r)
enddo
enddo
call ao_to_mo_novirt(f (1,1,r),size(f ,1),T (1,1,r,s),size(T,1))
call ao_to_mo_novirt(f2(1,1,r),size(f2,1),T2(1,1,r,s),size(T,1))
enddo
! f(p,q,r) = <pq|sr>
! T (i,j,p,q) = <ij|rs>
! T2(i,j,p,q) = <ir|js>
! Diagonal
do r=1,ao_num
do q=1,ao_num
do p=1,ao_num
if (dabs(f(p,q,r)) >= mo_integrals_threshold) then
do i=1,mo_num
jqrj(i,q,s) = jqrj(i,q,s) + mo_coef_transp(i,p) * f(p,q,r) * mo_coef_transp(i,r)
enddo
endif
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do i=1,mo_num
ijij(:) = 0.d0
ijji(:) = 0.d0
do s=1,ao_num
do q=1,ao_num
do j=1,mo_num
c = mo_coef_transp(j,q) * mo_coef_transp(j,s)
ijij(j) = ijij(j) + jqjs(i,q,s) * c
ijji(j) = ijji(j) + jqrj(i,q,s) * c
enddo
enddo
enddo
do j=1,mo_num
call two_e_integrals_index(i,j,i,j,idx(j))
values(j) = ijij(j)
enddo
do j=1,mo_num
call two_e_integrals_index(i,j,j,i,idx(mo_num+j))
values(mo_num+j) = ijji(j)
enddo
call map_append(mo_integrals_map, idx, values, 2*mo_num)
enddo
!$OMP END DO
@ -172,10 +112,11 @@ subroutine four_idx_novvvv
do i=1,n_core_inact_act_orb
do s=1,ao_num
do r=1,ao_num
f(r,s,1) = T(i,j,r,s)
f (r,s,1) = T (i,j,r,s)
f2(r,s,1) = T2(i,j,r,s)
enddo
enddo
call ao_to_mo(f,size(f,1),d,size(d,1))
call ao_to_mo(f ,size(f ,1),d,size(d,1))
n_integrals = 0
do l=1,mo_num
do k=1,mo_num
@ -185,14 +126,25 @@ subroutine four_idx_novvvv
enddo
enddo
call map_append(mo_integrals_map, idx, values, n_integrals)
call ao_to_mo(f2,size(f2,1),d,size(d,1))
n_integrals = 0
do l=1,mo_num
do k=1,mo_num
n_integrals+=1
call two_e_integrals_index(list_core_inact_act(i),k,list_core_inact_act(j),l,idx(n_integrals))
values(n_integrals) = d(k,l)
enddo
enddo
call map_append(mo_integrals_map, idx, values, n_integrals)
enddo
enddo
!$OMP END DO
deallocate(f,d,ijij,ijji,idx,values)
deallocate(f,f2,d,idx,values)
!$OMP END PARALLEL
deallocate(T,jqrj,jqjs)
deallocate(T,T2)
call map_sort(mo_integrals_map)
@ -200,3 +152,29 @@ subroutine four_idx_novvvv
call map_shrink(mo_integrals_map,real(mo_integrals_threshold,integral_kind))
end
subroutine four_idx_novvvv2
use bitmasks
implicit none
integer :: i
integer(bit_kind) :: mask_ijkl(N_int,4)
print*, '<ix|ix>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = full_ijkl_bitmask_4(i,1)
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,4) = full_ijkl_bitmask_4(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
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)
end

24
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -120,10 +120,6 @@ subroutine add_integrals_to_map(mask_ijkl)
call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int )
call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
character*(2048) :: output(1)
print *, 'i'
call bitstring_to_str( output(1), mask_ijkl(1,1), N_int )
print *, trim(output(1))
j = 0
do i = 1, N_int
j += popcnt(mask_ijkl(i,1))
@ -132,9 +128,6 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
print*, 'j'
call bitstring_to_str( output(1), mask_ijkl(1,2), N_int )
print *, trim(output(1))
j = 0
do i = 1, N_int
j += popcnt(mask_ijkl(i,2))
@ -143,9 +136,6 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
print*, 'k'
call bitstring_to_str( output(1), mask_ijkl(1,3), N_int )
print *, trim(output(1))
j = 0
do i = 1, N_int
j += popcnt(mask_ijkl(i,3))
@ -154,9 +144,6 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
print*, 'l'
call bitstring_to_str( output(1), mask_ijkl(1,4), N_int )
print *, trim(output(1))
j = 0
do i = 1, N_int
j += popcnt(mask_ijkl(i,4))
@ -171,6 +158,7 @@ subroutine add_integrals_to_map(mask_ijkl)
double precision :: accu_bis
accu_bis = 0.d0
call wall_time(wall_1)
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
@ -414,10 +402,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
call bitstring_to_list( mask_ijk(1,1), list_ijkl(1,1), n_i, N_int )
call bitstring_to_list( mask_ijk(1,2), list_ijkl(1,2), n_j, N_int )
call bitstring_to_list( mask_ijk(1,3), list_ijkl(1,3), n_k, N_int )
character*(2048) :: output(1)
print*, 'i'
call bitstring_to_str( output(1), mask_ijk(1,1), N_int )
print *, trim(output(1))
j = 0
do i = 1, N_int
j += popcnt(mask_ijk(i,1))
@ -426,9 +410,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
return
endif
print*, 'j'
call bitstring_to_str( output(1), mask_ijk(1,2), N_int )
print *, trim(output(1))
j = 0
do i = 1, N_int
j += popcnt(mask_ijk(i,2))
@ -437,9 +418,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
return
endif
print*, 'k'
call bitstring_to_str( output(1), mask_ijk(1,3), N_int )
print *, trim(output(1))
j = 0
do i = 1, N_int
j += popcnt(mask_ijk(i,3))