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DGEMM in 4-idx natorb

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This commit is contained in:
Anthony Scemama 2019-07-03 01:08:48 +02:00
parent 05df77ddb8
commit 0c2bf90cc5
2 changed files with 96 additions and 77 deletions
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35
src/casscf/bielec.irp.f
View File

@ -59,9 +59,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
ii=list_core_inact(i) ii=list_core_inact(i)
do j=i,n_core_inact_orb do j=i,n_core_inact_orb
jj=list_core_inact(j) jj=list_core_inact(j)
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num do q=1,mo_num
do q=1,mo_num do p=1,mo_num
bielec_PxxQ(p,i,j,q)=integrals_array(p,q) bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
bielec_PxxQ(p,j,i,q)=integrals_array(q,p) bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
end do end do
@ -70,9 +70,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
do j=1,n_act_orb do j=1,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_inact_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num do q=1,mo_num
do q=1,mo_num do p=1,mo_num
bielec_PxxQ(p,i,j3,q)=integrals_array(p,q) bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i,q)=integrals_array(q,p) bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
end do end do
@ -88,9 +88,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
do j=i,n_act_orb do j=i,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_inact_orb j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num do q=1,mo_num
do q=1,mo_num do p=1,mo_num
bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q) bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p) bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
end do end do
@ -107,24 +107,19 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
END_DOC END_DOC
implicit none implicit none
integer :: i,j,k,p,t,u,v integer :: i,j,k,p,t,u,v
double precision, allocatable :: integrals_array(:) double precision, external :: mo_two_e_integral
real*8 :: mo_two_e_integral
allocate(integrals_array(mo_num)) do p=1,mo_num
do i=1,n_act_orb
t=list_act(i)
do j=1,n_act_orb do j=1,n_act_orb
u=list_act(j) u=list_act(j)
do k=1,n_act_orb do k=1,n_act_orb
v=list_act(k) v=list_act(k)
! (tu|vp) do i=1,n_act_orb
call get_mo_two_e_integrals(t,u,v,mo_num,integrals_array,mo_integrals_map) t=list_act(i)
do p=1,mo_num bielecCI(i,k,j,p) = mo_two_e_integral(t,u,v,p)
bielecCI(i,k,j,p)=integrals_array(p)
end do end do
end do end do
end do end do
end do end do
END_PROVIDER END_PROVIDER

138
src/casscf/bielec_natorb.irp.f
View File

@ -1,90 +1,114 @@
BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb)] BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC BEGIN_DOC
! integral (pq|xx) in the basis of natural MOs ! integral (pq|xx) in the basis of natural MOs
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
END_DOC END_DOC
implicit none implicit none
integer :: i,j,k,l,t,u,p,q,pp integer :: i,j,k,l,t,u,p,q,pp
real*8 :: d(n_act_orb) double precision, allocatable :: f(:,:,:), d(:,:,:)
bielec_PQxx_no(:,:,:,:) = bielec_PQxx(:,:,:,:) bielec_PQxx_no(:,:,:,:) = bielec_PQxx(:,:,:,:)
do j=1,mo_num allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
do k=1,n_core_inact_orb+n_act_orb d(n_act_orb,mo_num,n_core_inact_act_orb))
do l=1,n_core_inact_orb+n_act_orb
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
d(p)=0.D0 f(p,j,k)=bielec_PQxx_no(list_act(p),j,k,l)
end do end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
pp=n_act_orb-p+1 pp=n_act_orb-p+1
do q=1,n_act_orb bielec_PQxx_no(list_act(p),j,k,l)=d(pp,j,k)
d(pp)+=bielec_PQxx_no(list_act(q),j,k,l)*natorbsCI(q,p)
end do
end do end do
end do
do j=1,mo_num
do p=1,n_act_orb do p=1,n_act_orb
bielec_PQxx_no(list_act(p),j,k,l)=d(p) f(p,j,k)=bielec_PQxx_no(j,list_act(p),k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
pp=n_act_orb-p+1
do j=1,mo_num
bielec_PQxx_no(j,list_act(p),k,l)=d(pp,j,k)
end do end do
end do end do
end do end do
end do end do
! 2nd quarter
do j=1,mo_num deallocate (f,d)
do k=1,n_core_inact_orb+n_act_orb
do l=1,n_core_inact_orb+n_act_orb allocate (f(mo_num,mo_num,n_act_orb),d(mo_num,mo_num,n_act_orb))
do p=1,n_act_orb
d(p)=0.D0 do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+p,l)
end do end do
do p=1,n_act_orb end do
pp=n_act_orb-p+1 end do
do q=1,n_act_orb call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
d(pp)+=bielec_PQxx_no(j,list_act(q),k,l)*natorbsCI(q,p) f, mo_num*mo_num, &
end do natorbsCI, n_act_orb, &
end do 0.d0, &
do p=1,n_act_orb d, mo_num*mo_num)
bielec_PQxx_no(j,list_act(p),k,l)=d(p) do p=1,n_act_orb
pp=n_act_orb-p+1
do k=1,mo_num
do j=1,mo_num
bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,pp)
end do end do
end do end do
end do end do
end do end do
! 3rd quarter
do j=1,mo_num do l=1,n_core_inact_act_orb
do k=1,mo_num do p=1,n_act_orb
do l=1,n_core_inact_orb+n_act_orb do k=1,mo_num
do p=1,n_act_orb do j=1,mo_num
d(p)=0.D0 f(j,k,p) = bielec_PQxx_no(j,k,l,n_core_inact_orb+p)
end do end do
do p=1,n_act_orb end do
pp=n_act_orb-p+1 end do
do q=1,n_act_orb call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
d(pp)+=bielec_PQxx_no(j,k,n_core_inact_orb+q,l)*natorbsCI(q,p) f, mo_num*mo_num, &
end do natorbsCI, n_act_orb, &
end do 0.d0, &
do p=1,n_act_orb d, mo_num*mo_num)
bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(p) do p=1,n_act_orb
end do pp=n_act_orb-p+1
end do do k=1,mo_num
end do do j=1,mo_num
end do bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,pp)
! 4th quarter
do j=1,mo_num
do k=1,mo_num
do l=1,n_core_inact_orb+n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielec_PQxx_no(j,k,l,n_core_inact_orb+q)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(p)
end do end do
end do end do
end do end do
end do end do
deallocate (f,d)
END_PROVIDER END_PROVIDER