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fixed n_states > 1 for TC

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eginer 2024-03-12 15:30:52 +01:00
parent 9175fb21c9
commit 6e35f8f8f8
4 changed files with 181 additions and 53 deletions
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2
plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -98,7 +98,7 @@ subroutine run_stochastic_cipsi
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop
call print_summary(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)

80
plugins/local/fci_tc_bi/diagonalize_ci.irp.f
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@ -20,48 +20,44 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
PROVIDE mo_l_coef mo_r_coef
print*,'*****'
print*,'New wave function information'
print*,'N_det tc = ',N_det
do k = 1, N_states
print*,'************'
print*,'State ',k
pt2_plus = pt2_data % variance(k)
pt2_minus = pt2_data % pt2(k)
pt2_abs = pt2_plus - pt2_minus
pt2_tot = pt2_plus + pt2_minus
! error_pt2_minus = pt2_data_err % pt2(k)
! error_pt2_plus = pt2_data_err % variance(k)
! error_pt2_tot = dsqrt(error_pt2_minus**2+error_pt2_plus**2)
! error_pt2_abs = error_pt2_tot ! same variance because independent variables
pt1_norm = pt2_data % overlap(k,k)
rpt2_tot = pt2_tot / (1.d0 + pt1_norm)
print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth(k)
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(k)
print*,'*****'
if(print_pt2) then
print*,'*****'
print*,'previous wave function info'
print*,'norm(before) = ',norm
print*,'E(before) = ',E_tc
print*,'PT1 norm = ',dsqrt(pt1_norm)
print*,'PT2 = ',pt2_tot
print*,'rPT2 = ',rpt2_tot
print*,'|PT2| = ',pt2_abs
print*,'Positive PT2 = ',pt2_plus
print*,'Negative PT2 = ',pt2_minus
print*,'E(before) + PT2 = ',E_tc + pt2_tot/norm
print*,'E(before) +rPT2 = ',E_tc + rpt2_tot/norm
write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tot/norm,E_tc + rpt2_tot/norm,pt2_minus, pt2_plus
print*,'*****'
endif
E_tc(k) = eigval_right_tc_bi_orth(k)
norm(k) = norm_ground_left_right_bi_orth(k)
enddo
! print*,'*****'
! print*,'New wave function information'
! print*,'N_det tc = ',N_det
! do k = 1, N_states
! print*,'************'
! print*,'State ',k
! pt2_plus = pt2_data % variance(k)
! pt2_minus = pt2_data % pt2(k)
! pt2_abs = pt2_plus - pt2_minus
! pt2_tot = pt2_plus + pt2_minus
!
! pt1_norm = pt2_data % overlap(k,k)
! rpt2_tot = pt2_tot / (1.d0 + pt1_norm)
!
!
! print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth(k)
! print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(k)
! print*,'*****'
!
! if(print_pt2) then
! print*,'*****'
! print*,'previous wave function info'
! print*,'norm(before) = ',norm
! print*,'E(before) = ',E_tc
! print*,'PT1 norm = ',dsqrt(pt1_norm)
! print*,'PT2 = ',pt2_tot
! print*,'rPT2 = ',rpt2_tot
! print*,'|PT2| = ',pt2_abs
! print*,'Positive PT2 = ',pt2_plus
! print*,'Negative PT2 = ',pt2_minus
! print*,'E(before) + PT2 = ',E_tc + pt2_tot/norm
! print*,'E(before) +rPT2 = ',E_tc + rpt2_tot/norm
! write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tot/norm,E_tc + rpt2_tot/norm,pt2_minus, pt2_plus
! print*,'*****'
! endif
! E_tc(k) = eigval_right_tc_bi_orth(k)
! norm(k) = norm_ground_left_right_bi_orth(k)
! enddo
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)

27
plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -86,17 +86,20 @@ end
endif
call non_hrmt_real_diag(N_det, H_prime, leigvec_tc_bi_orth_tmp, reigvec_tc_bi_orth_tmp, n_real_tc_bi_orth_eigval_right, eigval_right_tmp)
if(N_states.gt.1)then
print*,'n_real_tc_bi_orth_eigval_right = ',n_real_tc_bi_orth_eigval_right
endif
! do i = 1, N_det
! call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp(1,i),reigvec_tc_bi_orth_tmp(1,i),1,N_det,expect_e(i), s2_values_tmp(i))
! enddo
call get_H_tc_s2_l0_r0(leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,N_det,N_det,expect_e, s2_values_tmp)
allocate(index_good_state_array(N_det),good_state_array(N_det))
i_state = 0
good_state_array = .False.
if(s2_eig) then
if(only_expected_s2) then
do j = 1, N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
@ -116,6 +119,9 @@ end
good_state_array(j) = .True.
enddo
endif
if(N_states.gt.1)then
print*,'i_state = ',i_state
endif
if(i_state .ne. 0) then
! Fill the first "i_state" states that have a correct S^2 value
@ -338,11 +344,6 @@ end
TOUCH psi_r_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
deallocate(buffer)
! print*,'After diag'
! do i = 1, N_det! old version
! print*,'i',i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
! call debug_det(psi_det(1,1,i),N_int)
! enddo
END_PROVIDER
@ -357,23 +358,29 @@ subroutine bi_normalize(u_l, u_r, n, ld, nstates)
implicit none
integer, intent(in) :: n, ld, nstates
double precision, intent(inout) :: u_l(ld,nstates), u_r(ld,nstates)
integer :: i, j
double precision :: accu, tmp
integer :: i, j,j_loc
double precision :: accu, tmp, maxval_tmp
do i = 1, nstates
!!!! Normalization of right eigenvectors |Phi>
accu = 0.d0
! TODO: dot product lapack
maxval_tmp = 0.d0
do j = 1, n
accu += u_r(j,i) * u_r(j,i)
if(dabs(u_r(j,i)).gt.maxval_tmp)then
maxval_tmp = dabs(u_r(j,i))
j_loc = j
endif
enddo
accu = 1.d0/dsqrt(accu)
print*,'accu_r = ',accu
print*,'j_loc = ',j_loc
do j = 1, n
u_r(j,i) *= accu
enddo
tmp = u_r(1,i) / dabs(u_r(1,i))
tmp = u_r(j_loc,i) / dabs(u_r(j_loc,i))
do j = 1, n
u_r(j,i) *= tmp
enddo
@ -390,7 +397,7 @@ subroutine bi_normalize(u_l, u_r, n, ld, nstates)
else
accu = 1.d0/dsqrt(-accu)
endif
tmp = (u_l(1,i) * u_r(1,i) )/dabs(u_l(1,i) * u_r(1,i))
tmp = (u_l(j_loc,i) * u_r(j_loc,i) )/dabs(u_l(j_loc,i) * u_r(j_loc,i))
do j = 1, n
u_l(j,i) *= accu * tmp
u_r(j,i) *= accu

125
src/iterations/summary_tc.irp.f Normal file
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@ -0,0 +1,125 @@
subroutine print_summary_tc(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
use selection_types
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer, intent(in) :: n_det_, n_configuration_, n_st
double precision, intent(in) :: e_(n_st), s2_(n_st)
type(pt2_type) , intent(in) :: pt2_data, pt2_data_err
integer :: i, k
integer :: N_states_p
character*(9) :: pt2_string
character*(512) :: fmt
double precision, allocatable :: pt2_minus(:),pt2_plus(:),pt2_tot(:), pt2_abs(:),pt1_norm(:),rpt2_tot(:)
double precision, allocatable :: error_pt2_minus(:), error_pt2_plus(:), error_pt2_tot(:), error_pt2_abs(:)
if (do_pt2) then
pt2_string = ' '
else
pt2_string = '(approx)'
endif
N_states_p = min(N_det_,n_st)
allocate(pt2_minus(N_states_p),pt2_plus(N_states_p),pt2_tot(N_states_p), pt2_abs(N_states_p),pt1_norm(N_states_p),rpt2_tot(N_states_p))
allocate(error_pt2_minus(N_states_p), error_pt2_plus(N_states_p), error_pt2_tot(N_states_p), error_pt2_abs(N_states_p))
do k = 1, N_states_p
pt2_plus(k) = pt2_data % variance(k)
pt2_minus(k) = pt2_data % pt2(k)
pt2_abs(k) = pt2_plus(k) - pt2_minus(k)
pt2_tot(k) = pt2_plus(k) + pt2_minus(k)
pt1_norm(k) = pt2_data % overlap(k,k)
rpt2_tot(k) = pt2_tot(k) / (1.d0 + pt1_norm(k))
error_pt2_minus(k) = pt2_data_err % pt2(k)
error_pt2_plus(k) = pt2_data_err % variance(k)
error_pt2_tot(k) = dsqrt(error_pt2_minus(k)**2+error_pt2_plus(k)**2)
error_pt2_abs(k) = error_pt2_tot(k) ! same variance because independent variables
enddo
k=1
write(*,'(A40,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=',n_det_,e_(k),e_(k) + pt2_tot(k),e_(k) + rpt2_tot(k),pt2_minus(k), pt2_plus(k),pt2_abs(k)
print *, ''
print '(A,I12)', 'Summary at N_det = ', N_det_
print '(A)', '-----------------------------------'
print *, ''
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
write(*,fmt) ('State',k, k=1,N_states_p)
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
write(*,fmt) '# E ', e_(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
endif
write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2 '//pt2_string, (pt2_tot(k), error_pt2_tot(k), k=1,N_states_p)
write(*,fmt) '# rPT2'//pt2_string, (rpt2_tot(k), error_pt2_tot(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_tot(k) ,error_pt2_tot(k), k=1,N_states_p)
write(*,fmt) '# E+rPT2 ', (e_(k)+rpt2_tot(k),error_pt2_tot(k), k=1,N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_tot(k)-e_(1)-pt2_tot(1)), &
dsqrt(error_pt2_tot(k)*error_pt2_tot(k)+error_pt2_tot(1)*error_pt2_tot(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_tot(k)-e_(1)-pt2_tot(1))*27.211396641308d0, &
dsqrt(error_pt2_tot(k)*error_pt2_tot(k)+error_pt2_tot(1)*error_pt2_tot(1))*27.211396641308d0, k=1,N_states_p)
endif
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
print *, ''
print *, 'N_det = ', N_det_
print *, 'N_states = ', n_st
if (s2_eig) then
print *, 'N_cfg = ', N_configuration_
if (only_expected_s2) then
print *, 'N_csf = ', N_csf
endif
endif
print *, ''
do k=1, N_states_p
print*,'* State ',k
print *, '< S^2 > = ', s2_(k)
print *, 'E = ', e_(k)
print *, 'PT norm = ', pt1_norm(k)
print *, 'PT2 = ', pt2_tot(k), ' +/- ', error_pt2_tot(k)
print *, 'rPT2 = ', rpt2_tot(k), ' +/- ', error_pt2_tot(k)
print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_tot(k) , ' +/- ', error_pt2_tot(k)
print *, 'E+rPT2'//pt2_string//' = ', e_(k)+rpt2_tot(k), ' +/- ', error_pt2_tot(k)
print *, 'Positive PT2 = ',pt2_plus(k),' +/- ',error_pt2_plus(k)
print *, 'Negative PT2 = ',pt2_minus(k),' +/- ',error_pt2_minus(k)
print *, 'Abs PT2 = ',pt2_abs(k), ' +/- ',error_pt2_abs(k)
print *, ''
enddo
print *, '-----'
if(n_st.gt.1)then
print *, 'Variational Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i) - e_(1)), &
(e_(i) - e_(1)) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ pt2_tot(i) - (e_(1) + pt2_tot(1))), &
(e_(i)+ pt2_tot(i) - (e_(1) + pt2_tot(1))) * 27.211396641308d0
enddo
print *, '-----'
print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
do i=2, N_states_p
print*,'Delta E = ', (e_(i)+ rpt2_tot(i) - (e_(1) + rpt2_tot(1))), &
(e_(i)+ rpt2_tot(i) - (e_(1) + rpt2_tot(1))) * 27.211396641308d0
enddo
endif
! call print_energy_components()
end subroutine