mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 15:45:48 +01:00
253 lines
7.7 KiB
Fortran
253 lines
7.7 KiB
Fortran
|
program tc_bi_ortho
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
!
|
||
|
|
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
|
||
|
|
! with the energy. Saves the left-right wave functions at the end.
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
my_grid_becke = .True.
|
||
|
|
my_n_pt_r_grid = 30
|
||
|
|
my_n_pt_a_grid = 50
|
||
|
|
read_wf = .True.
|
||
|
|
touch read_wf
|
||
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||
|
|
|
||
|
|
print*, ' nb of states = ', N_states
|
||
|
|
print*, ' nb of det = ', N_det
|
||
|
|
|
||
|
|
! call routine_i_h_psi
|
||
|
|
! call routine_grad
|
||
|
|
call routine_grad_num_dm_one_body
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine routine_i_h_psi
|
||
|
|
implicit none
|
||
|
|
integer :: i,j
|
||
|
|
double precision :: i_H_chi_array(0:3,N_states),i_H_phi_array(0:3,N_states)
|
||
|
|
double precision :: hmono, htwoe, hthree, htot
|
||
|
|
double precision :: accu_l_hmono, accu_l_htwoe, accu_l_hthree, accu_l_htot
|
||
|
|
double precision :: accu_r_hmono, accu_r_htwoe, accu_r_hthree, accu_r_htot
|
||
|
|
double precision :: test_l_hmono, test_l_htwoe, test_l_hthree, test_l_htot
|
||
|
|
double precision :: test_r_hmono, test_r_htwoe, test_r_hthree, test_r_htot
|
||
|
|
|
||
|
|
test_l_hmono = 0.d0
|
||
|
|
test_l_htwoe = 0.d0
|
||
|
|
test_l_hthree= 0.d0
|
||
|
|
test_l_htot = 0.d0
|
||
|
|
test_r_hmono = 0.d0
|
||
|
|
test_r_htwoe = 0.d0
|
||
|
|
test_r_hthree= 0.d0
|
||
|
|
test_r_htot = 0.d0
|
||
|
|
|
||
|
|
do i = 1, N_det
|
||
|
|
call i_H_tc_psi_phi(psi_det(1,1,i),psi_det,psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,&
|
||
|
|
N_int,N_det,N_det,N_states,i_H_chi_array,i_H_phi_array)
|
||
|
|
accu_l_hmono = 0.d0
|
||
|
|
accu_l_htwoe = 0.d0
|
||
|
|
accu_l_hthree= 0.d0
|
||
|
|
accu_l_htot = 0.d0
|
||
|
|
accu_r_hmono = 0.d0
|
||
|
|
accu_r_htwoe = 0.d0
|
||
|
|
accu_r_hthree= 0.d0
|
||
|
|
accu_r_htot = 0.d0
|
||
|
|
do j = 1, N_det
|
||
|
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||
|
|
accu_l_hmono += psi_l_coef_bi_ortho(j,1) * hmono
|
||
|
|
accu_l_htwoe += psi_l_coef_bi_ortho(j,1) * htwoe
|
||
|
|
accu_l_hthree += psi_l_coef_bi_ortho(j,1) * hthree
|
||
|
|
accu_l_htot += psi_l_coef_bi_ortho(j,1) * htot
|
||
|
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||
|
|
accu_r_hmono += psi_r_coef_bi_ortho(j,1) * hmono
|
||
|
|
accu_r_htwoe += psi_r_coef_bi_ortho(j,1) * htwoe
|
||
|
|
accu_r_hthree += psi_r_coef_bi_ortho(j,1) * hthree
|
||
|
|
accu_r_htot += psi_r_coef_bi_ortho(j,1) * htot
|
||
|
|
enddo
|
||
|
|
test_l_htot += dabs(i_H_chi_array(0,1)-accu_l_htot)
|
||
|
|
test_l_hmono += dabs(i_H_chi_array(1,1)-accu_l_hmono)
|
||
|
|
test_l_htwoe += dabs(i_H_chi_array(2,1)-accu_l_htwoe)
|
||
|
|
test_l_hthree += dabs(i_H_chi_array(3,1)-accu_l_hthree)
|
||
|
|
|
||
|
|
test_r_htot += dabs(i_H_phi_array(0,1)-accu_r_htot)
|
||
|
|
test_r_hmono += dabs(i_H_phi_array(1,1)-accu_r_hmono)
|
||
|
|
test_r_htwoe += dabs(i_H_phi_array(2,1)-accu_r_htwoe)
|
||
|
|
test_r_hthree += dabs(i_H_phi_array(3,1)-accu_r_hthree)
|
||
|
|
|
||
|
|
enddo
|
||
|
|
|
||
|
|
test_l_htot *= 1.D0/dble(N_det)
|
||
|
|
test_l_hmono *= 1.D0/dble(N_det)
|
||
|
|
test_l_htwoe *= 1.D0/dble(N_det)
|
||
|
|
test_l_hthree *= 1.D0/dble(N_det)
|
||
|
|
|
||
|
|
test_r_htot *= 1.D0/dble(N_det)
|
||
|
|
test_r_hmono *= 1.D0/dble(N_det)
|
||
|
|
test_r_htwoe *= 1.D0/dble(N_det)
|
||
|
|
test_r_hthree *= 1.D0/dble(N_det)
|
||
|
|
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'test_l_htot = ',test_l_htot
|
||
|
|
print*,'test_l_hmono = ',test_l_hmono
|
||
|
|
print*,'test_l_htwoe = ',test_l_htwoe
|
||
|
|
print*,'test_l_hthree = ',test_l_hthree
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'test_r_htot = ',test_r_htot
|
||
|
|
print*,'test_r_hmono = ',test_r_hmono
|
||
|
|
print*,'test_r_htwoe = ',test_r_htwoe
|
||
|
|
print*,'test_r_hthree = ',test_r_hthree
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine routine_grad_num
|
||
|
|
implicit none
|
||
|
|
integer :: indx,ihole,ipart
|
||
|
|
integer :: p,q
|
||
|
|
double precision :: accu_l, accu_r
|
||
|
|
double precision :: contrib_l, contrib_r
|
||
|
|
|
||
|
|
accu_l = 0.d0
|
||
|
|
accu_r = 0.d0
|
||
|
|
do indx=1,nMonoEx
|
||
|
|
q = excit(1,indx)
|
||
|
|
p = excit(2,indx)
|
||
|
|
contrib_l = dabs(dabs(gradvec_detail_left_old(0,indx)) - 2.D0 * dabs( Fock_matrix_tc_mo_tot(q,p)))
|
||
|
|
contrib_r = dabs(dabs(gradvec_detail_right_old(0,indx)) -2.D0 * dabs( Fock_matrix_tc_mo_tot(p,q)))
|
||
|
|
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||
|
|
print*,indx,q,p
|
||
|
|
print*,gradvec_detail_left_old(0,indx),gradvec_detail_right_old(0,indx)
|
||
|
|
print*,2.D0* Fock_matrix_tc_mo_tot(q,p), 2.d0* Fock_matrix_tc_mo_tot(p,q)
|
||
|
|
endif
|
||
|
|
accu_l += contrib_l
|
||
|
|
accu_r += contrib_r
|
||
|
|
enddo
|
||
|
|
print*,'accu_l,accu_r'
|
||
|
|
print*,accu_l,accu_r
|
||
|
|
|
||
|
|
! do i = 1, nMonoEx
|
||
|
|
! print*,i,gradvec_old(i)
|
||
|
|
! enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine routine_grad_num_dm_one_body
|
||
|
|
implicit none
|
||
|
|
integer :: indx,ii,i,a,aa,tt,t,ibody
|
||
|
|
double precision :: accu_l, accu_r,ref_r, new_r, ref_l, new_l
|
||
|
|
double precision :: contrib_l, contrib_r
|
||
|
|
double precision :: res_l(0:3),res_r(0:3)
|
||
|
|
|
||
|
|
ibody = 2 ! check only the two-body term
|
||
|
|
provide gradvec_detail_left_old gradvec_tc_l
|
||
|
|
if(.True.)then
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'testing inactive-->virtual'
|
||
|
|
accu_l = 0.d0
|
||
|
|
accu_r = 0.d0
|
||
|
|
do ii = 1, n_core_inact_orb
|
||
|
|
do aa = 1, n_virt_orb
|
||
|
|
indx = mat_idx_c_v(ii,aa)
|
||
|
|
ref_l = gradvec_detail_left_old(ibody,indx)
|
||
|
|
new_l = gradvec_tc_l(ibody,indx)
|
||
|
|
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
|
||
|
|
ref_r = gradvec_detail_right_old(ibody,indx)
|
||
|
|
new_r = gradvec_tc_r(ibody,indx)
|
||
|
|
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
|
||
|
|
i = list_core_inact(ii)
|
||
|
|
a = list_virt(aa)
|
||
|
|
! if(i==1.and.a==9)then
|
||
|
|
! print*,i,a,ref_r, new_r
|
||
|
|
! stop
|
||
|
|
! endif
|
||
|
|
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||
|
|
print*,'---------'
|
||
|
|
print*,'warning !'
|
||
|
|
print*,indx,i,a,ii,aa
|
||
|
|
print*,ref_l, new_l, contrib_l
|
||
|
|
print*,ref_r, new_r, contrib_r
|
||
|
|
print*,gradvec_detail_left_old(0,indx),gradvec_tc_l(0,indx)
|
||
|
|
print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
|
||
|
|
print*,'---------'
|
||
|
|
endif
|
||
|
|
accu_l += contrib_l
|
||
|
|
accu_r += contrib_r
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print*,'accu_l,accu_r'
|
||
|
|
print*,accu_l,accu_r
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'**************************'
|
||
|
|
endif
|
||
|
|
|
||
|
|
ibody = 2 ! check only the two-body term
|
||
|
|
if(.True.)then
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'testing inactive-->active'
|
||
|
|
accu_l = 0.d0
|
||
|
|
accu_r = 0.d0
|
||
|
|
do ii = 1, n_core_inact_orb
|
||
|
|
do tt = 1, n_act_orb
|
||
|
|
indx = mat_idx_c_a(ii,tt)
|
||
|
|
ref_l = gradvec_detail_left_old(ibody,indx)
|
||
|
|
new_l = gradvec_tc_l(ibody,indx)
|
||
|
|
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
|
||
|
|
ref_r = gradvec_detail_right_old(ibody,indx)
|
||
|
|
new_r = gradvec_tc_r(ibody,indx)
|
||
|
|
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
|
||
|
|
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||
|
|
print*,'---------'
|
||
|
|
print*,'warning !'
|
||
|
|
i = list_core_inact(ii)
|
||
|
|
t = list_act(tt)
|
||
|
|
print*,indx,i,t
|
||
|
|
print*,ref_l, new_l, contrib_l
|
||
|
|
print*,ref_r, new_r, contrib_r
|
||
|
|
print*,'---------'
|
||
|
|
endif
|
||
|
|
accu_l += contrib_l
|
||
|
|
accu_r += contrib_r
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print*,'accu_l,accu_r'
|
||
|
|
print*,accu_l,accu_r
|
||
|
|
endif
|
||
|
|
|
||
|
|
if(.True.)then
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'**************************'
|
||
|
|
print*,'testing active-->virtual '
|
||
|
|
accu_l = 0.d0
|
||
|
|
accu_r = 0.d0
|
||
|
|
do tt = 1, n_act_orb
|
||
|
|
do aa = 1, n_virt_orb
|
||
|
|
indx = mat_idx_a_v(tt,aa)
|
||
|
|
ref_l = gradvec_detail_left_old(ibody,indx)
|
||
|
|
new_l = gradvec_tc_l(ibody,indx)
|
||
|
|
contrib_l = dabs(dabs(ref_l) - dabs(new_l))
|
||
|
|
ref_r = gradvec_detail_right_old(ibody,indx)
|
||
|
|
new_r = gradvec_tc_r(ibody,indx)
|
||
|
|
contrib_r = dabs(dabs(ref_r) - dabs(new_r))
|
||
|
|
if(contrib_l.gt.1.d-10.or.contrib_r.gt.1.d-10)then
|
||
|
|
print*,'---------'
|
||
|
|
print*,'warning !'
|
||
|
|
a = list_virt(aa)
|
||
|
|
t = list_act(tt)
|
||
|
|
print*,indx,t,a
|
||
|
|
print*,ref_l, new_l, contrib_l
|
||
|
|
print*,ref_r, new_r, contrib_r
|
||
|
|
! print*,gradvec_detail_right_old(0,indx),gradvec_tc_r(0,indx)
|
||
|
|
print*,'---------'
|
||
|
|
endif
|
||
|
|
accu_l += contrib_l
|
||
|
|
accu_r += contrib_r
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print*,'accu_l,accu_r'
|
||
|
|
print*,accu_l,accu_r
|
||
|
|
endif
|
||
|
|
|
||
|
|
|
||
|
|
end
|