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state average works
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2
TODO
2
TODO
@ -24,6 +24,8 @@
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* Example : Simple Hartree-Fock program from scratch
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* Examples : subroutine example_module
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# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
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# Config file for Cray
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# Documentation de /etc
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@ -41,7 +41,7 @@ subroutine run
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mo_occ = occnum
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call save_mos
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iteration += 1
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N_det = N_det/2
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N_det = max(N_det/2 ,N_states)
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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@ -15,7 +15,13 @@ end
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subroutine print_grad
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implicit none
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integer :: i
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do i = 1, nMonoEx
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if(dabs(gradvec2(i)).gt.1.d-5)then
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print*,''
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print*,i,gradvec2(i),excit(:,i)
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endif
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enddo
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end
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subroutine routine_bis
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74
src/casscf/grad_old.irp.f
Normal file
74
src/casscf/grad_old.irp.f
Normal file
@ -0,0 +1,74 @@
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BEGIN_PROVIDER [real*8, gradvec_old, (nMonoEx)]
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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_old(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_old(indx)*gradvec_old(indx)
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end do
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norm_grad=sqrt(norm_grad)
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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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END_PROVIDER
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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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@ -60,79 +60,6 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [real*8, gradvec, (nMonoEx)]
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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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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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END_PROVIDER
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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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BEGIN_DOC
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! calculate the orbital gradient <Psi| H E_pq |Psi> from density
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@ -22,13 +22,11 @@
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do i = 1, nMonoEx
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iorder(i) = i
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vec_tmp(i) = -dabs(SXvector_lowest(i))
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!print*,'vec_tmp(i) = ',i,vec_tmp(i)
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enddo
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call dsort(vec_tmp,iorder,nMonoEx)
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n_max_overlap = 0
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do i = 1, nMonoEx
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if(dabs(vec_tmp(i)).gt.thresh_overlap_switch)then
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! print*,vec_tmp(i),iorder(i)
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n_max_overlap += 1
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max_overlap(n_max_overlap) = iorder(i)
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endif
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@ -107,7 +105,9 @@
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endif
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enddo
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if(n_orb_swap.gt.0)then
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print*,'n_orb_swap = ',n_orb_swap
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endif
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do i = 1, n_orb_swap
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print*,'imono = ',index_orb_swap(i)
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print*,orb_swap(1,i),'-->',orb_swap(2,i)
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@ -38,7 +38,7 @@ default: True
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type: integer
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doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
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interface: ezfio,provider,ocaml
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default: 1
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default: 2
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[weight_selection]
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type: integer
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@ -91,7 +91,6 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
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@ -79,7 +79,9 @@
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double precision :: wall_0,wall_1
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call wall_time(wall_0)
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print*,'providing the state average TWO-RDM ...'
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call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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print*,'psi_det_size = ',psi_det_size
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print*,'N_det = ',N_det
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call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,N_states,size(psi_coef,1))
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call wall_time(wall_1)
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print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
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@ -148,6 +148,7 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
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idx0(i) = i
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enddo
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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