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172 lines
3.8 KiB
Fortran
172 lines
3.8 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, nMonoEx ]
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BEGIN_DOC
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! Number of single excitations
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END_DOC
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implicit none
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nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
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&BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
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BEGIN_DOC
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! a list of the orbitals involved in the excitation
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END_DOC
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implicit none
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integer :: i,t,a,ii,tt,aa,indx
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indx=0
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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do tt=1,n_act_orb
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t=list_act(tt)
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indx+=1
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excit(1,indx)=i
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excit(2,indx)=t
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excit_class(indx)='c-a'
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end do
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end do
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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do aa=1,n_virt_orb
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a=list_virt(aa)
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indx+=1
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excit(1,indx)=i
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excit(2,indx)=a
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excit_class(indx)='c-v'
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end do
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end do
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do tt=1,n_act_orb
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t=list_act(tt)
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do aa=1,n_virt_orb
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a=list_virt(aa)
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indx+=1
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excit(1,indx)=t
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excit(2,indx)=a
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excit_class(indx)='a-v'
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end do
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end do
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if (bavard) then
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write(6,*) ' Filled the table of the Monoexcitations '
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do indx=1,nMonoEx
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write(6,*) ' ex ',indx,' : ',excit(1,indx),' -> ' &
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,excit(2,indx),' ',excit_class(indx)
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end do
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end if
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END_PROVIDER
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BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
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BEGIN_DOC
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! calculate the orbital gradient <Psi| H E_pq |Psi> from density
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! matrices and integrals; Siegbahn et al, Phys Scr 1980
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! eqs 14 a,b,c
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END_DOC
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implicit none
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integer :: i,t,a,indx
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real*8 :: gradvec_it,gradvec_ia,gradvec_ta
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real*8 :: norm_grad
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indx=0
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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+=1
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gradvec2(indx)=gradvec_it(i,t)
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end do
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end do
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do i=1,n_core_inact_orb
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do a=1,n_virt_orb
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indx+=1
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gradvec2(indx)=gradvec_ia(i,a)
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end do
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end do
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do t=1,n_act_orb
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do a=1,n_virt_orb
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indx+=1
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gradvec2(indx)=gradvec_ta(t,a)
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end do
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end do
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norm_grad=0.d0
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do indx=1,nMonoEx
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norm_grad+=gradvec2(indx)*gradvec2(indx)
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end do
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norm_grad=sqrt(norm_grad)
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write(6,*)
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write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
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write(6,*)
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END_PROVIDER
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real*8 function gradvec_it(i,t)
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BEGIN_DOC
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! the orbital gradient core/inactive -> active
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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
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integer :: ii,tt,v,vv,x,y
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integer :: x3,y3
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ii=list_core_inact(i)
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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 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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x3=x+n_core_inact_orb
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do y=1,n_act_orb
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y3=y+n_core_inact_orb
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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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end do
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end do
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end do
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gradvec_it*=2.D0
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end function gradvec_it
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real*8 function gradvec_ia(i,a)
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BEGIN_DOC
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! the orbital gradient core/inactive -> virtual
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END_DOC
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implicit none
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integer :: i,a,ii,aa
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ii=list_core_inact(i)
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aa=list_virt(a)
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gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii))
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gradvec_ia*=2.D0
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end function gradvec_ia
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real*8 function gradvec_ta(t,a)
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BEGIN_DOC
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! the orbital gradient active -> virtual
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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 :: t,a,tt,aa,v,vv,x,y
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tt=list_act(t)
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aa=list_virt(a)
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gradvec_ta=0.D0
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gradvec_ta+=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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gradvec_ta+=2.D0*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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gradvec_ta*=2.D0
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end function gradvec_ta
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