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Fast 4idx in CASSCF
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@ -163,14 +163,21 @@ real*8 function gradvec_it(i,t)
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tt=list_act(t)
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gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii))
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gradvec_it-=occnum(tt)*Fipq(ii,tt)
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do y=1,n_act_orb ! active
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! y3=y+n_core_inact_orb ! list_act(y)
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do x=1,n_act_orb ! active
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! x3=x+n_core_inact_orb ! list_act(x)
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do v=1,n_act_orb ! active
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vv=list_act(v)
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do x=1,n_act_orb ! active
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x3=x+n_core_inact_orb ! list_act(x)
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do y=1,n_act_orb ! active
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y3=y+n_core_inact_orb ! list_act(y)
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! Gamma(2) a a a a 1/r12 i a a a
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gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
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! gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
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integer :: ichol
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double precision :: tmp
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tmp = 0.d0
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do ichol=1,cholesky_mo_num
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tmp = tmp + cholesky_no_total_transp(ichol,vv,ii) * cholesky_no_total_transp(ichol,list_act(x),list_act(y))
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enddo
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gradvec_it = gradvec_it - 2.D0*P0tuvx_no(t,v,x,y)*tmp
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end do
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end do
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end do
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@ -17,7 +17,8 @@ real*8 function hessmat_itju(i,t,j,u)
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if (i.eq.j) then
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if (t.eq.u) then
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! diagonal element
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term=occnum(tt)*Fipq(ii,ii)+2.D0*(Fipq(tt,tt)+Fapq(tt,tt)) &
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term = occnum(tt)*Fipq(ii,ii) + &
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2.D0*(Fipq(tt,tt)+Fapq(tt,tt)) &
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-2.D0*(Fipq(ii,ii)+Fapq(ii,ii))
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term+=2.D0*(3.D0*bielec_pxxq_no(tt,i,i,tt)-bielec_pqxx_no(tt,tt,i,i))
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term-=2.D0*occnum(tt)*(3.D0*bielec_pxxq_no(tt,i,i,tt) &
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@ -72,84 +72,27 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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BEGIN_DOC
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! 4-index transformation of 2part matrices
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END_DOC
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integer :: i,j,k,l,p,q
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real*8 :: d(n_act_orb)
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! index per index
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! first quarter
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P0tuvx_no(:,:,:,:) = P0tuvx(:,:,:,:)
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double precision, allocatable :: tmp(:,:,:,:)
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allocate(tmp(n_act_orb,n_act_orb,n_act_orb,n_act_orb))
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do j=1,n_act_orb
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do k=1,n_act_orb
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do l=1,n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p)+=P0tuvx_no(q,j,k,l)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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P0tuvx_no(p,j,k,l)=d(p)
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end do
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end do
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end do
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end do
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! 2nd quarter
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do j=1,n_act_orb
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do k=1,n_act_orb
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do l=1,n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p)+=P0tuvx_no(j,q,k,l)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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P0tuvx_no(j,p,k,l)=d(p)
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end do
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end do
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end do
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end do
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! 3rd quarter
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do j=1,n_act_orb
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do k=1,n_act_orb
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do l=1,n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p)+=P0tuvx_no(j,k,q,l)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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P0tuvx_no(j,k,p,l)=d(p)
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end do
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end do
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end do
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end do
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! 4th quarter
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do j=1,n_act_orb
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do k=1,n_act_orb
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do l=1,n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p)+=P0tuvx_no(j,k,l,q)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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P0tuvx_no(j,k,l,p)=d(p)
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end do
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end do
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end do
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end do
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call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
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P0tuvx, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
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tmp, (n_act_orb*n_act_orb*n_act_orb))
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call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
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tmp, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
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P0tuvx_no, (n_act_orb*n_act_orb*n_act_orb))
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call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
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P0tuvx_no, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
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tmp, (n_act_orb*n_act_orb*n_act_orb))
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call dgemm('T','N',(n_act_orb*n_act_orb*n_act_orb), n_act_orb, n_act_orb, 1.d0, &
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tmp, n_act_orb, natorbsCI, n_act_orb, 0.d0, &
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P0tuvx_no, (n_act_orb*n_act_orb*n_act_orb))
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deallocate(tmp)
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END_PROVIDER
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@ -160,6 +103,7 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
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BEGIN_DOC
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! Transformed one-e integrals
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END_DOC
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integer :: i,j, p, q
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real*8 :: d(n_act_orb)
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one_ints_no(:,:)=mo_one_e_integrals(:,:)
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@ -168,10 +112,8 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
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do j=1,mo_num
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p)+=one_ints_no(list_act(q),j)*natorbsCI(q,p)
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d(p) = d(p) + one_ints_no(list_act(q),j)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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@ -183,8 +125,6 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
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do j=1,mo_num
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p)+=one_ints_no(j,list_act(q))*natorbsCI(q,p)
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end do
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@ -86,10 +86,8 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:mo_integrals_cache_s
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call set_multiple_levels_omp(.False.)
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!$OMP PARALLEL DO PRIVATE(k,l,ii) SCHEDULE(dynamic)
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do l=mo_integrals_cache_min,mo_integrals_cache_max
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print *, l
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do k=mo_integrals_cache_min,mo_integrals_cache_max
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ii = int(l-mo_integrals_cache_min,8)
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ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8))
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