2019-06-25 16:46:14 +02:00
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use bitmasks
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2019-06-24 17:03:27 +02:00
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BEGIN_PROVIDER [ integer, nMonoEx ]
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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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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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2019-06-24 17:03:27 +02:00
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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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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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2019-06-25 16:46:14 +02:00
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do tt=1,n_act_orb
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2019-06-24 17:03:27 +02:00
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t=list_act(tt)
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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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2019-06-25 16:46:14 +02:00
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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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2019-06-24 17:03:27 +02:00
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END_PROVIDER
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BEGIN_PROVIDER [real*8, gradvec, (nMonoEx)]
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2019-06-25 16:46:14 +02:00
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BEGIN_DOC
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! calculate the orbital gradient <Psi| H E_pq |Psi> by hand, i.e. for
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! each determinant I we determine the string E_pq |I> (alpha and beta
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! separately) and generate <Psi|H E_pq |I>
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! sum_I c_I <Psi|H E_pq |I> is then the pq component of the orbital
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! gradient
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! E_pq = a^+_pa_q + a^+_Pa_Q
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END_DOC
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implicit none
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integer :: ii,tt,aa,indx,ihole,ipart,istate
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real*8 :: res
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do indx=1,nMonoEx
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ihole=excit(1,indx)
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ipart=excit(2,indx)
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call calc_grad_elem(ihole,ipart,res)
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gradvec(indx)=res
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end do
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real*8 :: norm_grad
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norm_grad=0.d0
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do indx=1,nMonoEx
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norm_grad+=gradvec(indx)*gradvec(indx)
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end do
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norm_grad=sqrt(norm_grad)
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2019-06-26 00:51:47 +02:00
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if (bavard) then
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write(6,*)
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write(6,*) ' Norm of the orbital gradient (via <0|EH|0>) : ', norm_grad
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write(6,*)
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endif
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2019-06-25 16:46:14 +02:00
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2019-06-24 17:03:27 +02:00
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END_PROVIDER
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2019-06-25 16:46:14 +02:00
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subroutine calc_grad_elem(ihole,ipart,res)
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BEGIN_DOC
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! eq 18 of Siegbahn et al, Physica Scripta 1980
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! we calculate 2 <Psi| H E_pq | Psi>, q=hole, p=particle
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END_DOC
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implicit none
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integer :: ihole,ipart,mu,iii,ispin,ierr,nu,istate
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real*8 :: res
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integer(bit_kind), allocatable :: det_mu(:,:),det_mu_ex(:,:)
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real*8 :: i_H_psi_array(N_states),phase
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allocate(det_mu(N_int,2))
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allocate(det_mu_ex(N_int,2))
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res=0.D0
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do mu=1,n_det
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! get the string of the determinant
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call det_extract(det_mu,mu,N_int)
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do ispin=1,2
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! do the monoexcitation on it
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call det_copy(det_mu,det_mu_ex,N_int)
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call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
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,ihole,ipart,ispin,phase,ierr)
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if (ierr.eq.1) then
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call i_H_psi(det_mu_ex,psi_det,psi_coef,N_int &
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,N_det,N_det,N_states,i_H_psi_array)
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do istate=1,N_states
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res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase
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end do
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end if
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end do
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end do
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! state-averaged gradient
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res*=2.D0/dble(N_states)
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end subroutine calc_grad_elem
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BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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do i=1,n_core_inact_orb
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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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do i=1,n_core_inact_orb
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2019-06-25 16:46:14 +02:00
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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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2019-07-04 00:40:02 +02:00
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! if (bavard) then
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2019-06-26 00:51:47 +02:00
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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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2019-07-04 00:40:02 +02:00
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! endif
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END_PROVIDER
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2019-06-24 17:03:27 +02:00
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2019-06-25 16:46:14 +02:00
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real*8 function gradvec_it(i,t)
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BEGIN_DOC
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2019-07-02 22:52:47 +02:00
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! the orbital gradient core/inactive -> active
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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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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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2019-07-02 22:52:47 +02:00
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x3=x+n_core_inact_orb
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2019-06-25 16:46:14 +02:00
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do y=1,n_act_orb
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2019-07-02 22:52:47 +02:00
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y3=y+n_core_inact_orb
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2019-06-25 16:46:14 +02:00
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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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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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! the orbital gradient core/inactive -> virtual
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2019-06-25 16:46:14 +02:00
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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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2019-07-02 22:52:47 +02:00
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ii=list_core_inact(i)
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2019-06-25 16:46:14 +02:00
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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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2019-06-25 16:46:14 +02:00
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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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2019-06-24 17:03:27 +02:00
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