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Natural orbitals implemented
This commit is contained in:
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@ -209,51 +209,3 @@ END_PROVIDER
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_body_dm_a, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_b, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Alpha and beta one-body density matrix
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END_DOC
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integer :: j,k,l
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integer :: occ(N_int*bit_kind_size,2)
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double precision :: ck, cl, ckl
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double precision :: phase
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integer :: h1,h2,p1,p2,s1,s2, degree
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integer :: exc(0:2,2,2),n_occ_alpha
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one_body_dm_a = 0.d0
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one_body_dm_b = 0.d0
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do k=1,det_num
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call bitstring_to_list(det_provider(1,1,k), occ(1,1), n_occ_alpha, N_int)
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call bitstring_to_list(det_provider(1,2,k), occ(1,2), n_occ_alpha, N_int)
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ck = det_coef_provider(k)
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do l=1,elec_alpha_num
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j = occ(l,1)
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one_body_dm_a(j,j) += ck*ck
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enddo
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do l=1,elec_beta_num
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j = occ(l,2)
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one_body_dm_b(j,j) += ck*ck
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enddo
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do l=1,k-1
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call get_excitation_degree(det_provider(1,1,k),det_provider(1,1,l),degree,N_int)
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if (degree /= 1) then
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cycle
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endif
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call get_mono_excitation(det_provider(1,1,k),det_provider(1,1,l),exc,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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ckl = ck * det_coef_provider(l) * phase
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if (s1==1) then
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one_body_dm_a(h1,p1) += ckl
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one_body_dm_a(p1,h1) += ckl
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else
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one_body_dm_b(h1,p1) += ckl
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one_body_dm_b(p1,h1) += ckl
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endif
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enddo
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enddo
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END_PROVIDER
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@ -389,7 +389,7 @@ subroutine $subroutine($params_main)
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!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i_generator,wall_2,ispin,k,mask)
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allocate( mask(N_int,2,6) )
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!$OMP DO SCHEDULE(guided)
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!$OMP DO SCHEDULE(dynamic,4)
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do i_generator=1,nmax
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if (abort_here) then
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cycle
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106
src/Dets/density_matrix.irp.f
Normal file
106
src/Dets/density_matrix.irp.f
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@ -0,0 +1,106 @@
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BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Alpha and beta one-body density matrix for each state
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END_DOC
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integer :: j,k,l,m
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integer :: occ(N_int*bit_kind_size,2)
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double precision :: ck, cl, ckl
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double precision :: phase
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integer :: h1,h2,p1,p2,s1,s2, degree
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integer :: exc(0:2,2,2),n_occ_alpha
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double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
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one_body_dm_mo_alpha = 0.d0
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one_body_dm_mo_beta = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
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!$OMP tmp_a, tmp_b, n_occ_alpha)&
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!$OMP SHARED(psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
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!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,&
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!$OMP mo_tot_num)
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allocate(tmp_a(mo_tot_num_align,mo_tot_num), tmp_b(mo_tot_num_align,mo_tot_num) )
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tmp_a = 0.d0
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tmp_b = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do k=1,N_det
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call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
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call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
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do m=1,N_states
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ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m)
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do l=1,elec_alpha_num
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j = occ(l,1)
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tmp_a(j,j) += ck
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enddo
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do l=1,elec_beta_num
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j = occ(l,2)
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tmp_b(j,j) += ck
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enddo
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enddo
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do l=1,k-1
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call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int)
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if (degree /= 1) then
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cycle
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endif
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call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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do m=1,N_states
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ckl = psi_coef(k,m) * psi_coef(l,m) * phase * state_average_weight(m)
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if (s1==1) then
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tmp_a(h1,p1) += ckl
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tmp_a(p1,h1) += ckl
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else
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tmp_b(h1,p1) += ckl
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tmp_b(p1,h1) += ckl
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endif
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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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!$OMP CRITICAL
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one_body_dm_mo_alpha = one_body_dm_mo_alpha + tmp_a
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!$OMP END CRITICAL
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!$OMP CRITICAL
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one_body_dm_mo_beta = one_body_dm_mo_beta + tmp_b
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!$OMP END CRITICAL
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deallocate(tmp_a,tmp_b)
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!$OMP BARRIER
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! One-body density matrix
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END_DOC
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one_body_dm_mo = one_body_dm_mo_alpha + one_body_dm_mo_beta
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END_PROVIDER
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subroutine save_natural_mos
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implicit none
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BEGIN_DOC
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! Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
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END_DOC
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character*(64) :: label
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double precision, allocatable :: tmp(:,:)
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allocate(tmp(size(one_body_dm_mo,1),size(one_body_dm_mo,2)))
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! Negation to have the occupied MOs first after the diagonalization
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tmp = -one_body_dm_mo
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label = "Natural"
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call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label)
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deallocate(tmp)
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call save_mos
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end
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BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weights in the state-average calculation of the density matrix
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END_DOC
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state_average_weight = 1.d0/dble(N_states)
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END_PROVIDER
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4
src/Dets/save_natorb.irp.f
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4
src/Dets/save_natorb.irp.f
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@ -0,0 +1,4 @@
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program save_natorb
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call save_natural_mos
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end
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@ -25,14 +25,14 @@ program cisd
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exit
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endif
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enddo
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print *, 'Final step'
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call remove_small_contributions
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call diagonalize_CI
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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! print *, 'Final step'
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! call remove_small_contributions
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! call diagonalize_CI
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! print *, 'N_det = ', N_det
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! print *, 'N_states = ', N_states
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! print *, 'PT2 = ', pt2
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! print *, 'E = ', CI_energy
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! print *, 'E+PT2 = ', CI_energy+pt2
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! print *, '-----'
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deallocate(pt2,norm_pert)
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end
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@ -26,22 +26,22 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]/;">`_
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_
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Fock matrix on the MO basis
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]/;">`_
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L220>`_
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Fock matrix in AO basis set
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]/;">`_
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L192>`_
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Fock matrix on the MO basis
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]/;">`_
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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@ -56,7 +56,7 @@ Documentation
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K = Fb - Fa
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.br
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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@ -71,70 +71,73 @@ Documentation
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K = Fb - Fa
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.br
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, HF_energy ]/;">`_
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
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Hartree-Fock energy
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]/;">`_
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
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Density matrix in the AO basis
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`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]/;">`_
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`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
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Alpha density matrix in the AO basis
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`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]/;">`_
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`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
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Beta density matrix in the AO basis
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)/;">`_
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L31>`_
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Undocumented
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`insert_new_scf_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine insert_new_SCF_density_matrix/;">`_
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`insert_new_scf_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L19>`_
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Undocumented
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`it_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/BEGIN_PROVIDER [ integer, it_scf ]/;">`_
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`it_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L1>`_
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Number of the current SCF iteration
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`scf_density_matrices <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,n_it_scf_max) ]/;">`_
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`scf_density_matrices <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L9>`_
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Density matrices at every SCF iteration
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`scf_energies <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/&BEGIN_PROVIDER [ double precision, SCF_energies, (n_it_scf_max) ]/;">`_
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`scf_energies <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L10>`_
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Density matrices at every SCF iteration
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`scf_interpolation_step <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine SCF_interpolation_step/;">`_
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`scf_interpolation_step <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L64>`_
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Undocumented
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`scf_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine scf_iterations/;">`_
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`scf_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L89>`_
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Undocumented
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]/;">`_
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
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Diagonal Fock matrix in the MO basis
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]/;">`_
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
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Diagonal Fock matrix in the MO basis
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`xcf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L/subroutine xcf_iteration/;">`_
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`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L7>`_
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Undocumented
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`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_
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`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L2>`_
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Undocumented
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`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L39>`_
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If True, compute integrals on the fly
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`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ integer, n_it_scf_max]/;">`_
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L21>`_
|
||||
Maximum number of SCF iterations
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ double precision,thresh_SCF ]/;">`_
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]/;">`_
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]/;">`_
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]/;">`_
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]/;">`_
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]/;">`_
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -70,10 +70,11 @@ subroutine SCF_interpolation_step
|
|||
return
|
||||
endif
|
||||
call random_number(c)
|
||||
c = c*0.5d0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
HF_density_matrix_ao_alpha(i,j) = c*SCF_density_matrices(i,j,1,it_scf)+SCF_density_matrices(i,j,1,it_scf-1) * (1.d0 - c)
|
||||
HF_density_matrix_ao_beta (i,j) = c*SCF_density_matrices(i,j,2,it_scf)+SCF_density_matrices(i,j,2,it_scf-1) * (1.d0 - c)
|
||||
HF_density_matrix_ao_alpha(i,j) = c*SCF_density_matrices(i,j,1,it_scf-1)+SCF_density_matrices(i,j,1,it_scf) * (1.d0 - c)
|
||||
HF_density_matrix_ao_beta (i,j) = c*SCF_density_matrices(i,j,2,it_scf-1)+SCF_density_matrices(i,j,2,it_scf) * (1.d0 - c)
|
||||
enddo
|
||||
enddo
|
||||
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||
|
|
|
|||
|
|
@ -1,4 +1,11 @@
|
|||
program xcf_iteration
|
||||
|
||||
program scf
|
||||
call orthonormalize_mos
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
|
||||
|
|
@ -8,7 +15,7 @@ program xcf_iteration
|
|||
E0 = HF_energy
|
||||
|
||||
thresh_SCF = 1.d-10
|
||||
call scf_iterations
|
||||
call damping_SCF
|
||||
mo_label = "Canonical"
|
||||
TOUCH mo_label mo_coef
|
||||
call save_mos
|
||||
|
|
|
|||
|
|
@ -28,21 +28,31 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
|
|||
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
|
||||
|
||||
call write_time(output_mos)
|
||||
if (m /= mo_tot_num) then
|
||||
print *, irp_here, ': Error : m/= mo_tot_num'
|
||||
stop 1
|
||||
endif
|
||||
allocate(R(n,m))
|
||||
allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
|
||||
allocate(R(n,m),mo_coef_new(ao_num_align,m),eigvalues(m))
|
||||
mo_coef_new = mo_coef
|
||||
|
||||
call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
|
||||
integer :: i
|
||||
write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
|
||||
write (output_mos,'(A)'), ''
|
||||
write (output_mos,'(A)'), 'Eigenvalues'
|
||||
write (output_mos,'(A)'), '-----------'
|
||||
write (output_mos,'(A)'), ''
|
||||
write (output_mos,'(A)'), '======== ================'
|
||||
do i = 1, m
|
||||
print*,'eigvalues(i) = ',eigvalues(i)
|
||||
write (output_mos,'(I8,X,F16.10)'), i,eigvalues(i)
|
||||
enddo
|
||||
write (output_mos,'(A)'), '======== ================'
|
||||
write (output_mos,'(A)'), ''
|
||||
|
||||
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
|
||||
deallocate(mo_coef_new,R,eigvalues)
|
||||
call write_time(output_mos)
|
||||
|
||||
mo_label = label
|
||||
SOFT_TOUCH mo_coef mo_label
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user