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dgemm

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This commit is contained in:
Anthony Scemama 2019-07-03 08:58:30 +02:00
parent 0c2bf90cc5
commit 21dc0f5380
1 changed files with 89 additions and 68 deletions
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157
src/casscf/bielec_natorb.irp.f
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@ -113,88 +113,106 @@ END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb, mo_num)]
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_DOC
! integral (px|xq) in the basis of natural MOs
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q,pp
real*8 :: d(n_act_orb)
double precision, allocatable :: f(:,:,:), d(:,:,:)
bielec_PxxQ_no(:,:,:,:) = bielec_PxxQ(:,:,:,:)
allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
d(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb))
do j=1,mo_num
do k=1,n_core_inact_orb+n_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 p=1,n_act_orb
d(p)=0.D0
f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_core_inact_act_orb**2,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
pp=n_act_orb-p+1
bielec_PxxQ_no(list_act(p),k,l,j)=d(pp,k,l)
end do
end do
end do
end do
deallocate (f,d)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
! 3rd quarter
do k=1,mo_num
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
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 l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
pp=n_act_orb-p+1
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(pp,j,l)
end do
end do
end do
end do
! 4th quarter
do k=1,mo_num
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
d(p,1,1)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(pp)+=bielec_PxxQ_no(list_act(q),k,l,j)*natorbsCI(q,p)
d(p,1,1)+=bielec_PxxQ_no(j,l,n_core_inact_orb+q,k)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PxxQ_no(list_act(p),k,l,j)=d(p)
pp=n_act_orb-p+1
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(pp,1,1)
end do
end do
end do
end do
! 2nd quarter
do j=1,mo_num
do k=1,n_core_inact_orb+n_act_orb
do l=1,n_core_inact_orb+n_act_orb
do k=1,n_core_inact_act_orb
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
d(p,1,1)=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_PxxQ_no(j,k,l,list_act(q))*natorbsCI(q,p)
d(p,1,1)+=bielec_PxxQ_no(j,k,l,list_act(q))*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PxxQ_no(j,k,l,list_act(p))=d(p)
end do
end do
end do
end do
! 3rd 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_PxxQ_no(j,n_core_inact_orb+q,l,k)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p)
end do
end do
end do
end do
! 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_PxxQ_no(j,l,n_core_inact_orb+q,k)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(p)
bielec_PxxQ_no(j,k,l,list_act(p))=d(pp,1,1)
end do
end do
end do
@ -210,24 +228,27 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q,pp
real*8 :: d(n_act_orb)
double precision, allocatable :: f(:,:,:), d(:,:,:)
bielecCI_no(:,:,:,:) = bielecCI(:,:,:,:)
allocate (f(n_act_orb,mo_num,n_act_orb), &
d(n_act_orb,mo_num,n_act_orb))
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
d(p,1,1)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielecCI_no(q,j,k,l)*natorbsCI(q,p)
d(p,1,1)+=bielecCI_no(q,j,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielecCI_no(p,j,k,l)=d(p)
pp=n_act_orb-p+1
bielecCI_no(p,j,k,l)=d(pp,1,1)
end do
end do
end do
@ -237,16 +258,16 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
do k=1,n_act_orb
do l=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
d(p,1,1)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
d(p,1,1)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielecCI_no(j,p,k,l)=d(p)
pp=n_act_orb-p+1
bielecCI_no(j,p,k,l)=d(pp,1,1)
end do
end do
end do
@ -256,16 +277,16 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
do k=1,n_act_orb
do l=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
d(p,1,1)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
d(p,1,1)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielecCI_no(j,k,p,l)=d(p)
pp=n_act_orb-p+1
bielecCI_no(j,k,p,l)=d(pp,1,1)
end do
end do
end do
@ -275,16 +296,16 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
d(p,1,1)=0.D0
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
do q=1,n_act_orb
d(pp)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p)
d(p,1,1)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
bielecCI_no(j,k,l,list_act(p))=d(p)
pp=n_act_orb-p+1
bielecCI_no(j,k,l,list_act(p))=d(pp,1,1)
end do
end do
end do