540 lines
15 KiB
Fortran
540 lines
15 KiB
Fortran
use bitmasks
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real*8 function hessmat_itju(i,t,j,u)
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BEGIN_DOC
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! the orbital hessian for core/inactive -> active, core/inactive -> active
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! i, t, j, u are list indices, the corresponding orbitals are ii,tt,jj,uu
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!
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! we assume natural orbitals
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END_DOC
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implicit none
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integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
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real*8 :: term,t2
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ii=list_core_inact(i)
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tt=list_act(t)
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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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-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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-bielec_pqxx_no(tt,tt,i,i))
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term-=occnum(tt)*Fipq(tt,tt)
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do v=1,n_act_orb
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vv=list_act(v)
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do x=1,n_act_orb
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xx=list_act(x)
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term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
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+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
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bielec_pxxq_no(vv,i,i,xx))
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do y=1,n_act_orb
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term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
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end do
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end do
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end do
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else
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! it/iu, t != u
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uu=list_act(u)
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term=2.D0*(Fipq(tt,uu)+Fapq(tt,uu))
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term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
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-bielec_PQxx_no(tt,uu,i,j))
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term-=occnum(tt)*Fipq(uu,tt)
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term-=(occnum(tt)+occnum(uu)) &
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*(3.D0*bielec_PxxQ_no(tt,i,i,uu)-bielec_PQxx_no(uu,tt,i,i))
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do v=1,n_act_orb
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vv=list_act(v)
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! term-=D0tu(u,v)*Fipq(tt,vv) ! published, but inverting t and u seems more correct
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do x=1,n_act_orb
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xx=list_act(x)
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term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
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+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
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*bielec_pxxq_no(vv,i,i,xx))
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do y=1,n_act_orb
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term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(u,v,y,xx)
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end do
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end do
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end do
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end if
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else
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! it/ju
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jj=list_core_inact(j)
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uu=list_act(u)
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if (t.eq.u) then
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term=occnum(tt)*Fipq(ii,jj)
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term-=2.D0*(Fipq(ii,jj)+Fapq(ii,jj))
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else
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term=0.D0
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end if
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term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
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-bielec_PQxx_no(tt,uu,i,j))
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term-=(occnum(tt)+occnum(uu))* &
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(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
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-bielec_PQxx_no(uu,tt,i,j))
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do v=1,n_act_orb
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vv=list_act(v)
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do x=1,n_act_orb
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xx=list_act(x)
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term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,j) &
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+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
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*bielec_pxxq_no(vv,i,j,xx))
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end do
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end do
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end if
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term*=2.D0
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hessmat_itju=term
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end function hessmat_itju
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real*8 function hessmat_itja(i,t,j,a)
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BEGIN_DOC
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! the orbital hessian for core/inactive -> active, core/inactive -> virtual
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END_DOC
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implicit none
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integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
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real*8 :: term
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! it/ja
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ii=list_core_inact(i)
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tt=list_act(t)
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jj=list_core_inact(j)
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aa=list_virt(a)
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term=2.D0*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
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-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
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term-=occnum(tt)*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
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-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
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if (i.eq.j) then
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term+=2.D0*(Fipq(aa,tt)+Fapq(aa,tt))
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term-=0.5D0*occnum(tt)*Fipq(aa,tt)
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do v=1,n_act_orb
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do x=1,n_act_orb
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do y=1,n_act_orb
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term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,aa)
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end do
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end do
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end do
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end if
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term*=2.D0
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hessmat_itja=term
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end function hessmat_itja
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real*8 function hessmat_itua(i,t,u,a)
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BEGIN_DOC
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! the orbital hessian for core/inactive -> active, active -> virtual
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END_DOC
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implicit none
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integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
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real*8 :: term
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ii=list_core_inact(i)
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tt=list_act(t)
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t3=t+n_core_inact_orb
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uu=list_act(u)
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u3=u+n_core_inact_orb
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aa=list_virt(a)
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if (t.eq.u) then
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term=-occnum(tt)*Fipq(aa,ii)
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else
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term=0.D0
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end if
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term-=occnum(uu)*(bielec_pqxx_no(aa,ii,t3,u3)-4.D0*bielec_pqxx_no(aa,uu,t3,i)&
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+bielec_pxxq_no(aa,t3,u3,ii))
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
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do x=1,n_act_orb
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integer :: x3
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xx=list_act(x)
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x3=x+n_core_inact_orb
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term-=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,ii,v3,x3) &
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+(P0tuvx_no(t,v,u,x)+P0tuvx_no(t,v,x,u)) &
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*bielec_pqxx_no(aa,xx,v3,i))
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end do
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end do
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if (t.eq.u) then
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term+=Fipq(aa,ii)+Fapq(aa,ii)
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end if
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term*=2.D0
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hessmat_itua=term
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end function hessmat_itua
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real*8 function hessmat_iajb(i,a,j,b)
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BEGIN_DOC
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! the orbital hessian for core/inactive -> virtual, core/inactive -> virtual
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END_DOC
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implicit none
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integer :: i,a,j,b,ii,aa,jj,bb
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real*8 :: term
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ii=list_core_inact(i)
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aa=list_virt(a)
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if (i.eq.j) then
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if (a.eq.b) then
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! ia/ia
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term=2.D0*(Fipq(aa,aa)+Fapq(aa,aa)-Fipq(ii,ii)-Fapq(ii,ii))
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term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,aa)-bielec_pqxx_no(aa,aa,i,i))
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else
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bb=list_virt(b)
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! ia/ib
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term=2.D0*(Fipq(aa,bb)+Fapq(aa,bb))
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term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,bb)-bielec_pqxx_no(aa,bb,i,i))
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end if
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else
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! ia/jb
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jj=list_core_inact(j)
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bb=list_virt(b)
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term=2.D0*(4.D0*bielec_pxxq_no(aa,i,j,bb)-bielec_pqxx_no(aa,bb,i,j) &
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-bielec_pxxq_no(aa,j,i,bb))
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if (a.eq.b) then
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term-=2.D0*(Fipq(ii,jj)+Fapq(ii,jj))
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end if
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end if
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term*=2.D0
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hessmat_iajb=term
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end function hessmat_iajb
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real*8 function hessmat_iatb(i,a,t,b)
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BEGIN_DOC
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! the orbital hessian for core/inactive -> virtual, active -> virtual
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END_DOC
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implicit none
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integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
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real*8 :: term
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ii=list_core_inact(i)
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aa=list_virt(a)
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tt=list_act(t)
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bb=list_virt(b)
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t3=t+n_core_inact_orb
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term=occnum(tt)*(4.D0*bielec_pxxq_no(aa,i,t3,bb)-bielec_pxxq_no(aa,t3,i,bb)&
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-bielec_pqxx_no(aa,bb,i,t3))
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if (a.eq.b) then
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term-=Fipq(tt,ii)+Fapq(tt,ii)
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term-=0.5D0*occnum(tt)*Fipq(tt,ii)
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do v=1,n_act_orb
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do x=1,n_act_orb
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do y=1,n_act_orb
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term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,ii)
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end do
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end do
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end do
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end if
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term*=2.D0
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hessmat_iatb=term
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end function hessmat_iatb
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real*8 function hessmat_taub(t,a,u,b)
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BEGIN_DOC
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! the orbital hessian for act->virt,act->virt
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END_DOC
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implicit none
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integer :: t,a,u,b,tt,aa,uu,bb,v,vv,x,xx,y
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integer :: v3,x3
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real*8 :: term,t1,t2,t3
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tt=list_act(t)
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aa=list_virt(a)
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if (t == u) then
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if (a == b) then
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! ta/ta
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t1=occnum(tt)*Fipq(aa,aa)
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t2=0.D0
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t3=0.D0
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t1-=occnum(tt)*Fipq(tt,tt)
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
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do x=1,n_act_orb
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xx=list_act(x)
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x3=x+n_core_inact_orb
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t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3) &
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+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
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bielec_pxxq_no(aa,x3,v3,aa))
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do y=1,n_act_orb
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t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
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end do
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end do
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end do
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term=t1+t2+t3
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else
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bb=list_virt(b)
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! ta/tb b/=a
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term=occnum(tt)*Fipq(aa,bb)
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
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do x=1,n_act_orb
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xx=list_act(x)
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x3=x+n_core_inact_orb
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term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
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+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
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*bielec_pxxq_no(aa,x3,v3,bb))
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end do
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end do
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end if
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else
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! ta/ub t/=u
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uu=list_act(u)
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bb=list_virt(b)
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term=0.D0
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do v=1,n_act_orb
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vv=list_act(v)
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v3=v+n_core_inact_orb
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do x=1,n_act_orb
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xx=list_act(x)
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x3=x+n_core_inact_orb
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term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
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+(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
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*bielec_pxxq_no(aa,x3,v3,bb))
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end do
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end do
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if (a.eq.b) then
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term-=0.5D0*(occnum(tt)*Fipq(uu,tt)+occnum(uu)*Fipq(tt,uu))
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do v=1,n_act_orb
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do y=1,n_act_orb
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do x=1,n_act_orb
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term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,uu)
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term-=P0tuvx_no(u,v,x,y)*bielecCI_no(x,y,v,tt)
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end do
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end do
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end do
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end if
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end if
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term*=2.D0
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hessmat_taub=term
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end function hessmat_taub
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BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
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BEGIN_DOC
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! the diagonal of the Hessian, needed for the Davidson procedure
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END_DOC
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implicit none
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integer :: i,t,a,indx,indx_shift
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real*8 :: hessmat_itju,hessmat_iajb,hessmat_taub
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(hessdiag,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
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!$OMP PRIVATE(i,indx,t,a,indx_shift)
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!$OMP DO
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do i=1,n_core_inact_orb
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do t=1,n_act_orb
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indx = t + (i-1)*n_act_orb
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hessdiag(indx)=hessmat_itju(i,t,i,t)
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end do
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end do
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!$OMP END DO NOWAIT
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indx_shift = n_core_inact_orb*n_act_orb
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!$OMP DO
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do a=1,n_virt_orb
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do i=1,n_core_inact_orb
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indx = a + (i-1)*n_virt_orb + indx_shift
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hessdiag(indx)=hessmat_iajb(i,a,i,a)
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end do
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end do
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!$OMP END DO NOWAIT
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indx_shift += n_core_inact_orb*n_virt_orb
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!$OMP DO
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do a=1,n_virt_orb
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do t=1,n_act_orb
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indx = a + (t-1)*n_virt_orb + indx_shift
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hessdiag(indx)=hessmat_taub(t,a,t,a)
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)]
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implicit none
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integer :: i,j,t,u,a,b
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integer :: indx,indx_tmp, jndx, jndx_tmp
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integer :: ustart,bstart
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real*8 :: hessmat_itju
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real*8 :: hessmat_itja
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real*8 :: hessmat_itua
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real*8 :: hessmat_iajb
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real*8 :: hessmat_iatb
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real*8 :: hessmat_taub
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! c-a c-v a-v
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! c-a | X X X
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! c-v | X X
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! a-v | X
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provide mo_two_e_integrals_in_map
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hessmat = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(hessmat,n_c_a_prov,list_idx_c_a,n_core_inact_orb,n_act_orb,mat_idx_c_a) &
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!$OMP PRIVATE(indx_tmp,indx,i,t,j,u,ustart,jndx)
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!$OMP DO
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!!!! < Core-active| H |Core-active >
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! Core-active excitations
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do indx_tmp = 1, n_c_a_prov
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indx = list_idx_c_a(1,indx_tmp)
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i = list_idx_c_a(2,indx_tmp)
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t = list_idx_c_a(3,indx_tmp)
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! Core-active excitations
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do j = 1, n_core_inact_orb
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if (i.eq.j) then
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ustart=t
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else
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ustart=1
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end if
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do u=ustart,n_act_orb
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jndx = mat_idx_c_a(j,u)
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hessmat(jndx,indx) = hessmat_itju(i,t,j,u)
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hessmat(indx,jndx) = hessmat(jndx,indx)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP END PARALLEL
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(hessmat,n_c_a_prov,n_c_v_prov,list_idx_c_a,list_idx_c_v) &
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!$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,j,a,jndx)
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!$OMP DO
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!!!! < Core-active| H |Core-VIRTUAL >
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! Core-active excitations
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|
do indx_tmp = 1, n_c_a_prov
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|
indx = list_idx_c_a(1,indx_tmp)
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|
i = list_idx_c_a(2,indx_tmp)
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|
t = list_idx_c_a(3,indx_tmp)
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|
! Core-VIRTUAL excitations
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|
do jndx_tmp = 1, n_c_v_prov
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|
jndx = list_idx_c_v(1,jndx_tmp)
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|
j = list_idx_c_v(2,jndx_tmp)
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a = list_idx_c_v(3,jndx_tmp)
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|
hessmat(jndx,indx) = hessmat_itja(i,t,j,a)
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|
hessmat(indx,jndx) = hessmat(jndx,indx)
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|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
!$OMP END PARALLEL
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP SHARED(hessmat,n_c_a_prov,n_a_v_prov,list_idx_c_a,list_idx_a_v) &
|
|
!$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,u,a,jndx)
|
|
|
|
!$OMP DO
|
|
!!!! < Core-active| H |ACTIVE-VIRTUAL >
|
|
! Core-active excitations
|
|
do indx_tmp = 1, n_c_a_prov
|
|
indx = list_idx_c_a(1,indx_tmp)
|
|
i = list_idx_c_a(2,indx_tmp)
|
|
t = list_idx_c_a(3,indx_tmp)
|
|
! ACTIVE-VIRTUAL excitations
|
|
do jndx_tmp = 1, n_a_v_prov
|
|
jndx = list_idx_a_v(1,jndx_tmp)
|
|
u = list_idx_a_v(2,jndx_tmp)
|
|
a = list_idx_a_v(3,jndx_tmp)
|
|
hessmat(jndx,indx) = hessmat_itua(i,t,u,a)
|
|
hessmat(indx,jndx) = hessmat(jndx,indx)
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP END DO NOWAIT
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
if(hess_cv_cv)then
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP SHARED(hessmat,n_c_v_prov,list_idx_c_v,n_core_inact_orb,n_virt_orb,mat_idx_c_v) &
|
|
!$OMP PRIVATE(indx_tmp,indx,i,a,j,b,bstart,jndx)
|
|
!$OMP DO
|
|
!!!!! < Core-VIRTUAL | H |Core-VIRTUAL >
|
|
! Core-VIRTUAL excitations
|
|
do indx_tmp = 1, n_c_v_prov
|
|
indx = list_idx_c_v(1,indx_tmp)
|
|
i = list_idx_c_v(2,indx_tmp)
|
|
a = list_idx_c_v(3,indx_tmp)
|
|
! Core-VIRTUAL excitations
|
|
do j = 1, n_core_inact_orb
|
|
if (i.eq.j) then
|
|
bstart=a
|
|
else
|
|
bstart=1
|
|
end if
|
|
do b=bstart,n_virt_orb
|
|
jndx = mat_idx_c_v(j,b)
|
|
hessmat(jndx,indx) = hessmat_iajb(i,a,j,b)
|
|
hessmat(indx,jndx) = hessmat(jndx,indx)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
!$OMP END DO NOWAIT
|
|
!$OMP END PARALLEL
|
|
endif
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP SHARED(hessmat,n_c_v_prov,n_a_v_prov,list_idx_c_v,list_idx_a_v) &
|
|
!$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,a,t,b,jndx)
|
|
|
|
!$OMP DO
|
|
!!!! < Core-VIRTUAL | H |Active-VIRTUAL >
|
|
! Core-VIRTUAL excitations
|
|
do indx_tmp = 1, n_c_v_prov
|
|
indx = list_idx_c_v(1,indx_tmp)
|
|
i = list_idx_c_v(2,indx_tmp)
|
|
a = list_idx_c_v(3,indx_tmp)
|
|
! Active-VIRTUAL excitations
|
|
do jndx_tmp = 1, n_a_v_prov
|
|
jndx = list_idx_a_v(1,jndx_tmp)
|
|
t = list_idx_a_v(2,jndx_tmp)
|
|
b = list_idx_a_v(3,jndx_tmp)
|
|
hessmat(jndx,indx) = hessmat_iatb(i,a,t,b)
|
|
hessmat(indx,jndx) = hessmat(jndx,indx)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP SHARED(hessmat,n_a_v_prov,list_idx_a_v,n_act_orb,n_virt_orb,mat_idx_a_v) &
|
|
!$OMP PRIVATE(indx_tmp,indx,t,a,u,b,bstart,jndx)
|
|
|
|
!$OMP DO
|
|
!!!! < Active-VIRTUAL | H |Active-VIRTUAL >
|
|
! Active-VIRTUAL excitations
|
|
do indx_tmp = 1, n_a_v_prov
|
|
indx = list_idx_a_v(1,indx_tmp)
|
|
t = list_idx_a_v(2,indx_tmp)
|
|
a = list_idx_a_v(3,indx_tmp)
|
|
! Active-VIRTUAL excitations
|
|
do u=t,n_act_orb
|
|
if (t.eq.u) then
|
|
bstart=a
|
|
else
|
|
bstart=1
|
|
end if
|
|
do b=bstart,n_virt_orb
|
|
jndx = mat_idx_a_v(u,b)
|
|
hessmat(jndx,indx) = hessmat_taub(t,a,u,b)
|
|
hessmat(indx,jndx) = hessmat(jndx,indx)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
!$OMP END PARALLEL
|
|
|
|
END_PROVIDER
|