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quantum_package/plugins/FOBOCI/new_approach.irp.f
Emmanuel Giner 4cef44732e Program FOBO-SCF works
2016-03-14 16:01:55 +01:00

677 lines
25 KiB
Fortran
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subroutine new_approach
use bitmasks
implicit none
integer :: n_max_good_det
n_max_good_det = n_inact_orb * n_act_orb *n_det_generators_restart + n_virt_orb * n_act_orb * n_det_generators_restart
integer :: n_good_det,n_good_hole, n_good_particl
n_good_det = 0
n_good_hole = 0
n_good_particl = 0
integer(bit_kind), allocatable :: psi_good_det(:,:,:)
double precision, allocatable :: dressing_restart_good_det(:,:)
double precision, allocatable :: dressing_matrix_restart_1h1p(:,:)
double precision, allocatable :: dressing_matrix_restart_2h1p(:,:)
double precision, allocatable :: dressing_matrix_restart_1h2p(:,:)
double precision, allocatable :: dressing_diag_good_det(:)
double precision :: hjk
integer :: i,j,k,l,i_hole_foboci
logical :: test_sym
double precision :: thr,hij
double precision :: threshold,accu
double precision, allocatable :: dressing_matrix_1h1p(:,:)
double precision, allocatable :: dressing_matrix_2h1p(:,:)
double precision, allocatable :: dressing_matrix_1h2p(:,:)
double precision, allocatable :: dressing_matrix_extra_1h_or_1p(:,:)
double precision, allocatable :: H_matrix_tmp(:,:)
logical :: verbose,is_ok
double precision,allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate(psi_good_det(N_int,2,n_max_good_det))
allocate(dressing_restart_good_det(n_max_good_det,n_det_generators_restart))
allocate(dressing_matrix_restart_1h1p(N_det_generators_restart, N_det_generators_restart))
allocate(dressing_matrix_restart_2h1p(N_det_generators_restart, N_det_generators_restart))
allocate(dressing_matrix_restart_1h2p(N_det_generators_restart, N_det_generators_restart))
allocate(dressing_diag_good_det(n_max_good_det))
dressing_restart_good_det = 0.d0
dressing_matrix_restart_1h1p = 0.d0
dressing_matrix_restart_2h1p = 0.d0
dressing_matrix_restart_1h2p = 0.d0
dressing_diag_good_det = 0.d0
verbose = .True.
threshold = threshold_lmct
print*,'threshold = ',threshold
thr = 1.d-12
print*,''
print*,''
print*,'mulliken spin population analysis'
accu =0.d0
do i = 1, nucl_num
accu += mulliken_spin_densities(i)
print*,i,nucl_charge(i),mulliken_spin_densities(i)
enddo
print*,''
print*,''
print*,'DOING FIRST LMCT !!'
integer :: i_particl_osoci
do i = 1, n_inact_orb
i_hole_foboci = list_inact(i)
print*,'--------------------------'
! First set the current generators to the one of restart
call set_generators_to_generators_restart
call set_psi_det_to_generators
call check_symetry(i_hole_foboci,thr,test_sym)
if(.not.test_sym)cycle
print*,'i_hole_foboci = ',i_hole_foboci
call create_restart_and_1h(i_hole_foboci)
! ! Update the generators
call set_generators_to_psi_det
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
call is_a_good_candidate(threshold,is_ok,verbose)
print*,'is_ok = ',is_ok
if(.not.is_ok)cycle
! so all the mono excitation on the new generators
allocate(dressing_matrix_1h1p(N_det_generators,N_det_generators))
allocate(dressing_matrix_2h1p(N_det_generators,N_det_generators))
allocate(dressing_matrix_extra_1h_or_1p(N_det_generators,N_det_generators))
dressing_matrix_1h1p = 0.d0
dressing_matrix_2h1p = 0.d0
dressing_matrix_extra_1h_or_1p = 0.d0
if(.not.do_it_perturbative)then
n_good_hole +=1
! call all_single_split_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p)
call all_single_for_1h(i_hole_foboci,dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_matrix_extra_1h_or_1p)
allocate(H_matrix_tmp(N_det_generators,N_det_generators))
do j = 1,N_det_generators
do k = 1, N_det_generators
call i_h_j(psi_det_generators(1,1,j),psi_det_generators(1,1,k),N_int,hjk)
H_matrix_tmp(j,k) = hjk
enddo
enddo
do j = 1, N_det_generators
do k = 1, N_det_generators
H_matrix_tmp(j,k) += dressing_matrix_1h1p(j,k) + dressing_matrix_2h1p(j,k) + dressing_matrix_extra_1h_or_1p(j,k)
enddo
enddo
hjk = H_matrix_tmp(1,1)
do j = 1, N_det_generators
H_matrix_tmp(j,j) -= hjk
enddo
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'Dressed matrix :'
do j = 1, N_det_generators
write(*,'(100(X,F8.5))') H_matrix_tmp(j,:)
enddo
allocate(eigenvectors(N_det_generators,N_det_generators), eigenvalues(N_det_generators))
call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,N_det_generators,N_det_generators)
print*,'Eigenvector of the dressed matrix :'
do j = 1, N_det_generators
print*,'coef = ',eigenvectors(j,1)
enddo
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
deallocate(eigenvectors, eigenvalues)
deallocate(H_matrix_tmp)
call update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_restart_good_det,dressing_matrix_restart_1h1p, &
dressing_matrix_restart_2h1p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det)
endif
deallocate(dressing_matrix_1h1p)
deallocate(dressing_matrix_2h1p)
deallocate(dressing_matrix_extra_1h_or_1p)
enddo
print*,''
print*,''
print*,'DOING THEN THE MLCT !!'
do i = 1, n_virt_orb
i_particl_osoci = list_virt(i)
print*,'--------------------------'
! First set the current generators to the one of restart
call set_generators_to_generators_restart
call set_psi_det_to_generators
call check_symetry(i_particl_osoci,thr,test_sym)
if(.not.test_sym)cycle
print*,'i_part_foboci = ',i_particl_osoci
call create_restart_and_1p(i_particl_osoci)
! Update the generators
call set_generators_to_psi_det
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_bitmask_hole_as_input(reunion_of_bitmask)
call is_a_good_candidate(threshold,is_ok,verbose)
print*,'is_ok = ',is_ok
if(.not.is_ok)cycle
! so all the mono excitation on the new generators
allocate(dressing_matrix_1h1p(N_det_generators,N_det_generators))
allocate(dressing_matrix_1h2p(N_det_generators,N_det_generators))
allocate(dressing_matrix_extra_1h_or_1p(N_det_generators,N_det_generators))
dressing_matrix_1h1p = 0.d0
dressing_matrix_1h2p = 0.d0
dressing_matrix_extra_1h_or_1p = 0.d0
if(.not.do_it_perturbative)then
n_good_hole +=1
! call all_single_split_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p)
call all_single_for_1p(i_particl_osoci,dressing_matrix_1h1p,dressing_matrix_1h2p,dressing_matrix_extra_1h_or_1p)
allocate(H_matrix_tmp(N_det_generators,N_det_generators))
do j = 1,N_det_generators
do k = 1, N_det_generators
call i_h_j(psi_det_generators(1,1,j),psi_det_generators(1,1,k),N_int,hjk)
H_matrix_tmp(j,k) = hjk
enddo
enddo
do j = 1, N_det_generators
do k = 1, N_det_generators
H_matrix_tmp(j,k) += dressing_matrix_1h1p(j,k) + dressing_matrix_1h2p(j,k) + dressing_matrix_extra_1h_or_1p(j,k)
enddo
enddo
hjk = H_matrix_tmp(1,1)
do j = 1, N_det_generators
H_matrix_tmp(j,j) -= hjk
enddo
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'Dressed matrix :'
do j = 1, N_det_generators
write(*,'(100(F8.5))') H_matrix_tmp(j,:)
enddo
allocate(eigenvectors(N_det_generators,N_det_generators), eigenvalues(N_det_generators))
call lapack_diag(eigenvalues,eigenvectors,H_matrix_tmp,N_det_generators,N_det_generators)
print*,'Eigenvector of the dressed matrix :'
do j = 1, N_det_generators
print*,'coef = ',eigenvectors(j,1)
enddo
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
print*,'-----------------------'
deallocate(eigenvectors, eigenvalues)
deallocate(H_matrix_tmp)
call update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_1h2p,dressing_restart_good_det,dressing_matrix_restart_1h1p, &
dressing_matrix_restart_1h2p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det)
endif
deallocate(dressing_matrix_1h1p)
deallocate(dressing_matrix_1h2p)
deallocate(dressing_matrix_extra_1h_or_1p)
enddo
double precision, allocatable :: H_matrix_total(:,:)
integer :: n_det_total
n_det_total = N_det_generators_restart + n_good_det
allocate(H_matrix_total(n_det_total, n_det_total))
! Building of the effective Hamiltonian
! We assume that the first determinants are the n_det_generators_restart ones
! and then come the n_good_det determinants in psi_good_det
H_matrix_total = 0.d0
do i = 1, N_det_generators_restart
do j = 1, N_det_generators_restart
call i_H_j(psi_det_generators_restart(1,1,i),psi_det_generators_restart(1,1,j),N_int,hij)
H_matrix_total(i,j) = hij
!!! Adding the averaged dressing coming from the 1h1p that are redundant for each of the "n_good_hole" 1h
H_matrix_total(i,j) += dressing_matrix_restart_1h1p(i,j)/dble(n_good_hole+n_good_particl)
!!! Adding the dressing coming from the 2h1p that are not redundant for the any of CI calculations
H_matrix_total(i,j) += dressing_matrix_restart_2h1p(i,j) + dressing_matrix_restart_1h2p(i,j)
enddo
enddo
do i = 1, n_good_det
call i_H_j(psi_good_det(1,1,i),psi_good_det(1,1,i),N_int,hij)
!!! Adding the diagonal dressing coming from the singles
H_matrix_total(n_det_generators_restart+i,n_det_generators_restart+i) = hij + dressing_diag_good_det(i)
do j = 1, N_det_generators_restart
!!! Adding the extra diagonal dressing between the references and the singles
print*,' dressing_restart_good_det = ',dressing_restart_good_det(i,j)
call i_H_j(psi_good_det(1,1,i),psi_det_generators_restart(1,1,j),N_int,hij)
H_matrix_total(n_det_generators_restart+i,j) += hij
H_matrix_total(j,n_det_generators_restart+i) += hij
H_matrix_total(j,n_det_generators_restart+i) += dressing_restart_good_det(i,j)
H_matrix_total(n_det_generators_restart+i,j) += dressing_restart_good_det(i,j)
enddo
do j = i+1, n_good_det
!!! Building the naked Hamiltonian matrix between the singles
call i_H_j(psi_good_det(1,1,i),psi_good_det(1,1,j),N_int,hij)
H_matrix_total(n_det_generators_restart+i,n_det_generators_restart+j) = hij
H_matrix_total(n_det_generators_restart+j,n_det_generators_restart+i) = hij
enddo
enddo
! Adding the correlation energy
logical :: orb_taken_good_det(mo_tot_num)
double precision :: phase
integer :: n_h,n_p,number_of_holes,number_of_particles
integer :: exc(0:2,2,2)
integer :: degree
integer :: h1,h2,p1,p2,s1,s2
logical, allocatable :: one_hole_or_one_p(:)
integer, allocatable :: holes_or_particle(:)
allocate(one_hole_or_one_p(n_good_det), holes_or_particle(n_good_det))
orb_taken_good_det = .False.
do i = 1, n_good_det
n_h = number_of_holes(psi_good_det(1,1,i))
n_p = number_of_particles(psi_good_det(1,1,i))
call get_excitation(ref_bitmask,psi_good_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
if(n_h == 0 .and. n_p == 1)then
orb_taken_good_det(h1) = .True.
one_hole_or_one_p(i) = .True.
holes_or_particle(i) = h1
endif
if(n_h == 1 .and. n_p == 0)then
orb_taken_good_det(p1) = .True.
one_hole_or_one_p(i) = .False.
holes_or_particle(i) = p1
endif
enddo
do i = 1, N_det_generators_restart
! Add the 2h2p, 2h1p and 1h2p correlation energy
H_matrix_total(i,i) += total_corr_e_2h2p + total_corr_e_2h1p + total_corr_e_1h2p + total_corr_e_1h1p_spin_flip
! Substract the 2h1p part that have already been taken into account
do j = 1, n_inact_orb
iorb = list_inact(j)
if(.not.orb_taken_good_det(iorb))cycle
H_matrix_total(i,i) -= corr_energy_2h1p_per_orb_ab(iorb) - corr_energy_2h1p_per_orb_bb(iorb) - corr_energy_1h1p_spin_flip_per_orb(iorb)
enddo
! Substract the 1h2p part that have already been taken into account
do j = 1, n_virt_orb
iorb = list_virt(j)
if(.not.orb_taken_good_det(iorb))cycle
H_matrix_total(i,i) -= corr_energy_1h2p_per_orb_ab(iorb) - corr_energy_1h2p_per_orb_aa(iorb)
enddo
enddo
do i = 1, N_good_det
! Repeat the 2h2p correlation energy
H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += total_corr_e_2h2p
! Substract the part that can not be repeated
! If it is a 1h
if(one_hole_or_one_p(i))then
! 2h2p
H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_2h2p_per_orb_ab(holes_or_particle(i)) &
-corr_energy_2h2p_per_orb_bb(holes_or_particle(i))
! You can repeat a certain part of the 1h2p correlation energy
! that is everything except the part that involves the hole of the 1h
H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += total_corr_e_1h2p
H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_1h2p_per_orb_ab(holes_or_particle(i)) &
-corr_energy_1h2p_per_orb_bb(holes_or_particle(i))
else
! 2h2p
H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_2h2p_per_orb_ab(holes_or_particle(i)) &
-corr_energy_2h2p_per_orb_aa(holes_or_particle(i))
! You can repeat a certain part of the 2h1p correlation energy
! that is everything except the part that involves the hole of the 1p
! 2h1p
H_matrix_total(N_det_generators_restart+i,N_det_generators_restart+i) += -corr_energy_2h1p_per_orb_ab(holes_or_particle(i)) &
-corr_energy_2h1p_per_orb_aa(holes_or_particle(i))
endif
enddo
allocate(psi_coef_final(n_det_total, N_states))
allocate(psi_det_final(N_int,2,n_det_total))
do i = 1, N_det_generators_restart
do j = 1,N_int
psi_det_final(j,1,i) = psi_det_generators_restart(j,1,i)
psi_det_final(j,2,i) = psi_det_generators_restart(j,2,i)
enddo
enddo
do i = 1, n_good_det
do j = 1,N_int
psi_det_final(j,1,n_det_generators_restart+i) = psi_good_det(j,1,i)
psi_det_final(j,2,n_det_generators_restart+i) = psi_good_det(j,2,i)
enddo
enddo
double precision :: href
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
integer(bit_kind), allocatable :: psi_det_final(:,:,:)
double precision, allocatable :: psi_coef_final(:,:)
double precision :: norm
allocate(eigvalues(n_det_total),eigvectors(n_det_total,n_det_total))
call lapack_diag(eigvalues,eigvectors,H_matrix_total,n_det_total,n_det_total)
print*,''
print*,''
print*,'H_matrix_total(1,1) = ',H_matrix_total(1,1)
print*,'e_dressed = ',eigvalues(1) + nuclear_repulsion
do i = 1, n_det_total
print*,'coef = ',eigvectors(i,1),H_matrix_total(i,i) - H_matrix_total(1,1)
enddo
integer(bit_kind), allocatable :: psi_det_remaining_1h_or_1p(:,:,:)
integer(bit_kind), allocatable :: key_tmp(:,:)
integer :: n_det_remaining_1h_or_1p
integer :: ispin,i_ok
allocate(key_tmp(N_int,2),psi_det_remaining_1h_or_1p(N_int,2,n_inact_orb*n_act_orb+n_virt_orb*n_act_orb))
logical :: is_already_present
logical, allocatable :: one_hole_or_one_p_bis(:)
integer, allocatable :: holes_or_particle_bis(:)
double precision,allocatable :: H_array(:)
allocate(one_hole_or_one_p_bis(n_inact_orb*n_act_orb+n_virt_orb*n_act_orb), holes_or_particle_bis(n_inact_orb*n_act_orb+n_virt_orb*n_act_orb))
allocate(H_array(n_det_total))
! Dressing with the remaining 1h determinants
print*,''
print*,''
print*,'Dressing with the remaining 1h determinants'
n_det_remaining_1h_or_1p = 0
do i = 1, n_inact_orb
iorb = list_inact(i)
if(orb_taken_good_det(iorb))cycle
do j = 1, n_act_orb
jorb = list_act(j)
ispin = 2
key_tmp = ref_bitmask
call do_mono_excitation(key_tmp,iorb,jorb,ispin,i_ok)
if(i_ok .ne.1)cycle
is_already_present = .False.
H_array = 0.d0
call i_h_j(key_tmp,key_tmp,N_int,hij)
href = ref_bitmask_energy - hij
href = 1.d0/href
do k = 1, n_det_total
call get_excitation_degree(psi_det_final(1,1,k),key_tmp,degree,N_int)
if(degree == 0)then
is_already_present = .True.
exit
endif
enddo
if(is_already_present)cycle
n_det_remaining_1h_or_1p +=1
one_hole_or_one_p_bis(n_det_remaining_1h_or_1p) = .True.
holes_or_particle_bis(n_det_remaining_1h_or_1p) = iorb
do k = 1, N_int
psi_det_remaining_1h_or_1p(k,1,n_det_remaining_1h_or_1p) = key_tmp(k,1)
psi_det_remaining_1h_or_1p(k,2,n_det_remaining_1h_or_1p) = key_tmp(k,2)
enddo
! do k = 1, n_det_total
! call i_h_j(psi_det_final(1,1,k),key_tmp,N_int,hij)
! H_array(k) = hij
! enddo
! do k = 1, n_det_total
! do l = 1, n_det_total
! H_matrix_total(k,l) += H_array(k) * H_array(l) * href
! enddo
! enddo
enddo
enddo
! Dressing with the remaining 1p determinants
print*,'n_det_remaining_1h_or_1p = ',n_det_remaining_1h_or_1p
print*,'Dressing with the remaining 1p determinants'
do i = 1, n_virt_orb
iorb = list_virt(i)
if(orb_taken_good_det(iorb))cycle
do j = 1, n_act_orb
jorb = list_act(j)
ispin = 1
key_tmp = ref_bitmask
call do_mono_excitation(key_tmp,jorb,iorb,ispin,i_ok)
if(i_ok .ne.1)cycle
is_already_present = .False.
H_array = 0.d0
call i_h_j(key_tmp,key_tmp,N_int,hij)
href = ref_bitmask_energy - hij
href = 1.d0/href
do k = 1, n_det_total
call get_excitation_degree(psi_det_final(1,1,k),key_tmp,degree,N_int)
if(degree == 0)then
is_already_present = .True.
exit
endif
enddo
if(is_already_present)cycle
n_det_remaining_1h_or_1p +=1
one_hole_or_one_p_bis(n_det_remaining_1h_or_1p) = .False.
holes_or_particle_bis(n_det_remaining_1h_or_1p) = iorb
do k = 1, N_int
psi_det_remaining_1h_or_1p(k,1,n_det_remaining_1h_or_1p) = key_tmp(k,1)
psi_det_remaining_1h_or_1p(k,2,n_det_remaining_1h_or_1p) = key_tmp(k,2)
enddo
! do k = 1, n_det_total
! call i_h_j(psi_det_final(1,1,k),key_tmp,N_int,hij)
! H_array(k) = hij
! enddo
! do k = 1, n_det_total
! do l = 1, n_det_total
! H_matrix_total(k,l) += H_array(k) * H_array(l) * href
! enddo
! enddo
enddo
enddo
print*,'n_det_remaining_1h_or_1p = ',n_det_remaining_1h_or_1p
deallocate(key_tmp,H_array)
double precision, allocatable :: eigvalues_bis(:),eigvectors_bis(:,:),H_matrix_total_bis(:,:)
integer :: n_det_final
n_det_final = n_det_total + n_det_remaining_1h_or_1p
allocate(eigvalues_bis(n_det_final),eigvectors_bis(n_det_final,n_det_final),H_matrix_total_bis(n_det_final,n_det_final))
print*,'passed the allocate, building the big matrix'
do i = 1, n_det_total
do j = 1, n_det_total
H_matrix_total_bis(i,j) = H_matrix_total(i,j)
enddo
enddo
do i = 1, n_det_remaining_1h_or_1p
do j = 1, n_det_remaining_1h_or_1p
call i_h_j(psi_det_remaining_1h_or_1p(1,1,i),psi_det_remaining_1h_or_1p(1,1,j),N_int,hij)
H_matrix_total_bis(n_det_total+i,n_det_total+j) = hij
enddo
enddo
do i = 1, n_det_total
do j = 1, n_det_remaining_1h_or_1p
call i_h_j(psi_det_final(1,1,i),psi_det_remaining_1h_or_1p(1,1,j),N_int,hij)
H_matrix_total_bis(i,n_det_total+j) = hij
H_matrix_total_bis(n_det_total+j,i) = hij
enddo
enddo
print*,'passed the matrix'
do i = 1, n_det_remaining_1h_or_1p
if(one_hole_or_one_p_bis(i))then
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_2h2p -corr_energy_2h2p_per_orb_ab(holes_or_particle_bis(i)) &
-corr_energy_2h2p_per_orb_bb(holes_or_particle_bis(i))
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_1h2p -corr_energy_1h2p_per_orb_ab(holes_or_particle_bis(i)) &
-corr_energy_1h2p_per_orb_bb(holes_or_particle_bis(i))
else
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_2h2p -corr_energy_2h2p_per_orb_ab(holes_or_particle_bis(i)) &
-corr_energy_2h2p_per_orb_aa(holes_or_particle_bis(i))
H_matrix_total_bis(n_det_total+i,n_det_total+i) += total_corr_e_1h2p -corr_energy_2h1p_per_orb_ab(holes_or_particle_bis(i)) &
-corr_energy_2h1p_per_orb_aa(holes_or_particle_bis(i))
endif
enddo
do i = 2, n_det_final
do j = i+1, n_det_final
H_matrix_total_bis(i,j) = 0.d0
H_matrix_total_bis(j,i) = 0.d0
enddo
enddo
do i = 1, n_det_final
write(*,'(500(F10.5,X))')H_matrix_total_bis(i,:)
enddo
call lapack_diag(eigvalues_bis,eigvectors_bis,H_matrix_total_bis,n_det_final,n_det_final)
print*,'e_dressed = ',eigvalues_bis(1) + nuclear_repulsion
do i = 1, n_det_final
print*,'coef = ',eigvectors_bis(i,1),H_matrix_total_bis(i,i) - H_matrix_total_bis(1,1)
enddo
do j = 1, N_states
do i = 1, n_det_total
psi_coef_final(i,j) = eigvectors_bis(i,j)
norm += psi_coef_final(i,j)**2
enddo
norm = 1.d0/dsqrt(norm)
do i = 1, n_det_total
psi_coef_final(i,j) = psi_coef_final(i,j) * norm
enddo
enddo
deallocate(eigvalues_bis,eigvectors_bis,H_matrix_total_bis)
!print*,'H matrix to diagonalize'
!href = H_matrix_total(1,1)
!do i = 1, n_det_total
! H_matrix_total(i,i) -= href
!enddo
!do i = 1, n_det_total
! write(*,'(100(X,F16.8))')H_matrix_total(i,:)
!enddo
!call lapack_diag(eigvalues,eigvectors,H_matrix_total,n_det_total,n_det_total)
!print*,'H_matrix_total(1,1) = ',H_matrix_total(1,1)
!print*,'e_dressed = ',eigvalues(1) + nuclear_repulsion
!do i = 1, n_det_total
! print*,'coef = ',eigvectors(i,1),H_matrix_total(i,i) - H_matrix_total(1,1)
!enddo
!norm = 0.d0
!do i = 1, n_det_total
! do j = 1, N_states
! psi_coef_final(i,j) = eigvectors(i,j)
! enddo
! norm += psi_coef_final(i,1)**2
!enddo
!print*,'norm = ',norm
call set_psi_det_as_input_psi(n_det_total,psi_det_final,psi_coef_final)
do i = 1, N_det
call debug_det(psi_det(1,1,i),N_int)
print*,'coef = ',psi_coef(i,1)
enddo
provide one_body_dm_mo
integer :: i_core,iorb,jorb,i_inact,j_inact,i_virt,j_virt,j_core
do i = 1, n_core_orb
i_core = list_core(i)
one_body_dm_mo(i_core,i_core) = 10.d0
do j = i+1, n_core_orb
j_core = list_core(j)
one_body_dm_mo(i_core,j_core) = 0.d0
one_body_dm_mo(j_core,i_core) = 0.d0
enddo
do j = 1, n_inact_orb
iorb = list_inact(j)
one_body_dm_mo(i_core,iorb) = 0.d0
one_body_dm_mo(iorb,i_core) = 0.d0
enddo
do j = 1, n_act_orb
iorb = list_act(j)
one_body_dm_mo(i_core,iorb) = 0.d0
one_body_dm_mo(iorb,i_core) = 0.d0
enddo
do j = 1, n_virt_orb
iorb = list_virt(j)
one_body_dm_mo(i_core,iorb) = 0.d0
one_body_dm_mo(iorb,i_core) = 0.d0
enddo
enddo
! Set to Zero the inact-inact part to avoid arbitrary rotations
do i = 1, n_inact_orb
i_inact = list_inact(i)
do j = i+1, n_inact_orb
j_inact = list_inact(j)
one_body_dm_mo(i_inact,j_inact) = 0.d0
one_body_dm_mo(j_inact,i_inact) = 0.d0
enddo
enddo
! Set to Zero the inact-virt part to avoid arbitrary rotations
do i = 1, n_inact_orb
i_inact = list_inact(i)
do j = 1, n_virt_orb
j_virt = list_virt(j)
one_body_dm_mo(i_inact,j_virt) = 0.d0
one_body_dm_mo(j_virt,i_inact) = 0.d0
enddo
enddo
! Set to Zero the virt-virt part to avoid arbitrary rotations
do i = 1, n_virt_orb
i_virt = list_virt(i)
do j = i+1, n_virt_orb
j_virt = list_virt(j)
one_body_dm_mo(i_virt,j_virt) = 0.d0
one_body_dm_mo(j_virt,i_virt) = 0.d0
enddo
enddo
print*,''
print*,'Inactive-active Part of the One body DM'
print*,''
do i = 1,n_act_orb
iorb = list_act(i)
print*,''
print*,'ACTIVE ORBITAL ',iorb
do j = 1, n_inact_orb
jorb = list_inact(j)
if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_lmct)then
print*,'INACTIVE '
print*,'DM ',iorb,jorb,dabs(one_body_dm_mo(iorb,jorb))
endif
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
if(dabs(one_body_dm_mo(iorb,jorb)).gt.threshold_mlct)then
print*,'VIRT '
print*,'DM ',iorb,jorb,dabs(one_body_dm_mo(iorb,jorb))
endif
enddo
enddo
do i = 1, mo_tot_num
do j = i+1, mo_tot_num
if(dabs(one_body_dm_mo(i,j)).le.threshold_fobo_dm)then
one_body_dm_mo(i,j) = 0.d0
one_body_dm_mo(j,i) = 0.d0
endif
enddo
enddo
label = "Natural"
character*(64) :: label
integer :: sign
sign = -1
call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),size(one_body_dm_mo,2),label,sign)
soft_touch mo_coef
call save_mos
deallocate(eigvalues,eigvectors,psi_det_final,psi_coef_final)
deallocate(H_matrix_total)
deallocate(psi_good_det)
deallocate(dressing_restart_good_det)
deallocate(dressing_matrix_restart_1h1p)
deallocate(dressing_matrix_restart_2h1p)
deallocate(dressing_diag_good_det)
end
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