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Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
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Emmanuel Giner 2023-03-17 11:27:08 +01:00 committed by GitHub
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25 changed files with 212 additions and 165 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4

7
scripts/get_fci_conv.sh Executable file
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@ -0,0 +1,7 @@
file=$1
grep "N_det =" $1 | cut -d "=" -f 2 > N_det_tmp
grep "E =" $file | cut -d "=" -f 2 > E_tmp
grep "E+PT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+PT2_tmp
grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+rPT2_tmp
paste N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp | column -s ' ' -t > $file.conv_fci
rm N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp

33
scripts/script_fci_tc.sh Executable file
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@ -0,0 +1,33 @@
source ~/qp2/quantum_package.rc
alpha=1.8
input=O
basis=cc-pvdz
mult=3
output=${input}_${basis}_al_${alpha}
qp create_ezfio -b ${basis} ${input}.xyz -m $mult
qp run scf
qp set perturbation pt2_max 0.0001
qp set_frozen_core
########## FCI CALCULATION FOR REFERENCE
qp run fci | tee ${EZFIO_FILE}.fci.out
qp run sort_wf
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_fci.wf_sorted
########### TC SCF CALCULATION
qp reset -d
qp set ao_two_e_erf_ints mu_erf 0.87
qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen "[${alpha}]"
qp set tc_keywords bi_ortho True
qp set tc_keywords test_cycle_tc True
qp set tc_keywords write_tc_integ True
qp set tc_keywords read_tc_integ False
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
qp set tc_keywords write_tc_integ False
qp set tc_keywords read_tc_integ True
############ TC-FCI CALCULATION
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_ortho.out
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${EZFIO_FILE}.fci_tc_bi_ortho.out | cut -d "=" -f 2 > data_al_$alpha
qp run sort_wf
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_tc_fci.wf_sorted

43
src/cipsi/selection.irp.f
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@ -312,9 +312,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
end do
deallocate(indices)
! !$OMP CRITICAL
! print *, 'Step1: ', i_generator, preinteresting(0)
! !$OMP END CRITICAL
allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
allocate (mat(N_states, mo_num, mo_num))
@ -466,17 +463,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
fullinteresting(sze+1) = i
end if
end do
allocate (fullminilist (N_int, 2, fullinteresting(0)), &
minilist (N_int, 2, interesting(0)) )
! if(pert_2rdm)then
! allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
! do i=1,fullinteresting(0)
! do j = 1, N_states
! coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
! enddo
! enddo
! endif
do i=1,fullinteresting(0)
fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
@ -524,33 +512,19 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
! !$OMP CRITICAL
! print *, 'Step3: ', i_generator, h1, interesting(0)
! !$OMP END CRITICAL
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
! if(.not.pert_2rdm)then
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
! else
! call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
! endif
end if
enddo
if(s1 /= s2) monoBdo = .false.
enddo
deallocate(fullminilist,minilist)
! if(pert_2rdm)then
! deallocate(coef_fullminilist_rev)
! endif
enddo
enddo
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
deallocate(banned, bannedOrb,mat)
end subroutine
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
use bitmasks
use selection_types
@ -606,18 +580,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! to a determinant of the future. In that case, the determinant will be
! detected as already generated when generating in the future with a
! double excitation.
!
! if (.not.do_singles) then
! if ((h1 == p1) .or. (h2 == p2)) then
! cycle
! endif
! endif
!
! if (.not.do_doubles) then
! if ((h1 /= p1).and.(h2 /= p2)) then
! cycle
! endif
! endif
! -----
if(bannedOrb(p2, s2)) cycle
@ -974,13 +936,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then
! call get_d2_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else if(nt == 3) then
! call get_d1_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else
! call get_d0_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
end if
else if(nt == 4) then
@ -1540,8 +1499,6 @@ subroutine past_d2(banned, p, sp)
end if
end
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
use bitmasks
implicit none

2
src/cipsi_tc_bi_ortho/cipsi.irp.f
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@ -64,7 +64,7 @@ subroutine run_cipsi
endif
if (N_det > N_det_max) then
psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
N_det = N_det_max
soft_touch N_det psi_det psi_coef

2
src/cipsi_tc_bi_ortho/pt2.irp.f
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@ -52,7 +52,7 @@ subroutine pt2_tc_bi_ortho
! call routine_save_right
if (N_det > N_det_max) then
psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
N_det = N_det_max
soft_touch N_det psi_det psi_coef

1
src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f
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@ -134,7 +134,6 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_det_hii selection_weight pseudo_sym
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
if (h0_type == 'CFG') then
PROVIDE psi_configuration_hii det_to_configuration

40
src/cipsi_tc_bi_ortho/selection.irp.f
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@ -181,7 +181,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
PROVIDE banned_excitation
@ -464,15 +463,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
do i = 1, fullinteresting(0)
do k = 1, N_int
fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i))
fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i))
fullminilist(k,1,i) = psi_selectors(k,1,fullinteresting(i))
fullminilist(k,2,i) = psi_selectors(k,2,fullinteresting(i))
enddo
enddo
do i = 1, interesting(0)
do k = 1, N_int
minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i))
minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i))
minilist(k,1,i) = psi_selectors(k,1,interesting(i))
minilist(k,2,i) = psi_selectors(k,2,interesting(i))
enddo
enddo
@ -616,7 +615,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
mat = 0d0
@ -628,7 +626,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2))
end do
! print*,'in selection '
do i = 1, N_sel
! call debug_det(det(1,1,i),N_int)
! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
if(interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)'
endif
@ -674,9 +675,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
! call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp_tc (1, interesting(i)) )
! call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_r, mat_l, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
! , psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
@ -916,8 +914,29 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
psi_h_alpha = mat_l(istate, p1, p2)
alpha_h_psi = mat_r(istate, p1, p2)
endif
val = 4.d0 * psi_h_alpha * alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val)
! if (delta_E < 0.d0) then
! tmp = -tmp
! endif
e_pert(istate) = 0.25 * val / delta_E
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
coef(istate) = e_pert(istate) / psi_h_alpha
else
coef(istate) = alpha_h_psi / delta_E
e_pert(istate) = coef(istate) * psi_h_alpha
endif
if(selection_tc == 1)then
if(e_pert(istate).lt.0.d0)then
e_pert(istate)=0.d0
else
e_pert(istate)=-e_pert(istate)
endif
else if(selection_tc == -1)then
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
endif
! if(selection_tc == 1 )then
! if(e_pert(istate).lt.0.d0)then
! e_pert(istate) = 0.d0
@ -930,7 +949,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
enddo
do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1
do istate = 1, N_states

8
src/cipsi_tc_bi_ortho/selection_buffer.irp.f
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@ -125,7 +125,11 @@ subroutine merge_selection_buffers(b1, b2)
enddo
b2%det => detmp
b2%val => val
! if(selection_tc == 1)then
! b2%mini = max(b2%mini,b2%val(b2%N))
! else
b2%mini = min(b2%mini,b2%val(b2%N))
! endif
b2%cur = nmwen
end
@ -157,7 +161,11 @@ subroutine sort_selection_buffer(b)
end do
deallocate(b%det,iorder)
b%det => detmp
! if(selection_tc == 1)then
! b%mini = max(b%mini,b%val(b%N))
! else
b%mini = min(b%mini,b%val(b%N))
! endif
b%cur = nmwen
end subroutine

2
src/cipsi_tc_bi_ortho/slave_cipsi.irp.f
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@ -17,7 +17,6 @@ end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
PROVIDE psi_det psi_coef threshold_generators state_average_weight
@ -312,7 +311,6 @@ subroutine run_slave_main
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks

5
src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -54,7 +54,7 @@ subroutine run_stochastic_cipsi
! if (N_det > N_det_max) then
! psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
! psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
! N_det = N_det_max
! soft_touch N_det psi_det psi_coef
@ -78,6 +78,8 @@ subroutine run_stochastic_cipsi
(N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) &
)
print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
print*,pt2_max
write(*,'(A)') '--------------------------------------------------------------------------------'
@ -106,6 +108,7 @@ subroutine run_stochastic_cipsi
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
! stop
if (qp_stop()) exit
enddo
! print*,'data to extrapolate '

5
src/fci_tc_bi/diagonalize_ci.irp.f
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@ -49,9 +49,8 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
enddo
enddo
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef psi_l_coef_bi_ortho psi_r_coef_bi_ortho
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef
call save_tc_bi_ortho_wavefunction
end

5
src/fci_tc_bi/generators.irp.f
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@ -46,6 +46,11 @@ END_PROVIDER
psi_det_sorted_tc_gen = psi_det_sorted_tc
psi_coef_sorted_tc_gen = psi_coef_sorted_tc
psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
integer :: i
! do i = 1,N_det
! print*,'i = ',i
! call debug_det(psi_det_sorted_tc(1,1,i),N_int)
! enddo
END_PROVIDER

30
src/fci_tc_bi/selectors.irp.f
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@ -18,15 +18,6 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
double precision :: norm, norm_max
call write_time(6)
N_det_selectors = N_det
norm = 1.d0
do i=1,N_det
norm = norm - psi_average_norm_contrib_tc(i)
if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
N_det_selectors = i
exit
endif
enddo
N_det_selectors = max(N_det_selectors,N_det_generators)
call write_int(6,N_det_selectors,'Number of selectors')
END_PROVIDER
@ -50,8 +41,6 @@ END_PROVIDER
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
! psi_selectors_coef_tc(i,1,k) = 1.d0
! psi_selectors_coef_tc(i,2,k) = 1.d0
enddo
enddo
@ -74,25 +63,6 @@ END_PROVIDER
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_rcoef_bi_orth_transp, (N_states, psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_lcoef_bi_orth_transp, (N_states, psi_det_size) ]
implicit none
integer :: i, k
psi_selectors_rcoef_bi_orth_transp = 0.d0
psi_selectors_lcoef_bi_orth_transp = 0.d0
print*,'N_det,N_det_selectors',N_det,N_det_selectors
do i = 1, N_det_selectors
do k = 1, N_states
psi_selectors_rcoef_bi_orth_transp(k,i) = psi_r_coef_sorted_bi_ortho(i,k)
psi_selectors_lcoef_bi_orth_transp(k,i) = psi_l_coef_sorted_bi_ortho(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size

2
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -56,6 +56,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
! ao_tc_int_chemist(k,i,l,j) = ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
@ -83,6 +84,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_nu
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_and_lapl_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
! ao_tc_int_chemist_test(k,i,l,j) = ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo

32
src/tc_bi_ortho/psi_det_tc_sorted.irp.f
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@ -11,7 +11,7 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_tc, (psi_det_size) ]
psi_average_norm_contrib_tc(:) = 0.d0
do k=1,N_states
do i=1,N_det
psi_average_norm_contrib_tc(i) = psi_average_norm_contrib_tc(i) + &
psi_average_norm_contrib_tc(i) = &
dabs(psi_l_coef_bi_ortho(i,k)*psi_r_coef_bi_ortho(i,k))*state_average_weight(k)
enddo
enddo
@ -26,33 +26,39 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc, (psi_det_size,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_tc, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_tc_order, (psi_det_size) ]
&BEGIN_PROVIDER [double precision, psi_r_coef_sorted_bi_ortho, (psi_det_size, N_states)]
&BEGIN_PROVIDER [double precision, psi_l_coef_sorted_bi_ortho, (psi_det_size, N_states)]
implicit none
BEGIN_DOC
! Wave function sorted by determinants contribution to the norm (state-averaged)
!
! psi_det_sorted_tc_order(i) -> k : index in psi_det
!
! psi_r_coef_sorted_bi_ortho : right coefficients corresponding to psi_det_sorted_tc
!
! psi_l_coef_sorted_bi_ortho : left coefficients corresponding to psi_det_sorted_tc
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
allocate ( iorder(N_det) )
do i=1,N_det
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
iorder(i) = i
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
enddo
call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
do i=1,N_det
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_sorted_tc(i)
do j=1,N_int
psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))
psi_det_sorted_tc(j,2,i) = psi_det(j,2,iorder(i))
enddo
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_sorted_tc(i)
psi_det_sorted_tc_order(iorder(i)) = i
enddo
double precision :: accu
do k=1,N_states
accu = 0.d0
do i=1,N_det
psi_coef_sorted_tc(i,k) = dsqrt(dabs(psi_l_coef_bi_ortho(iorder(i),k)*psi_r_coef_bi_ortho(iorder(i),k)))
psi_coef_sorted_tc(i,k) = dsqrt(psi_average_norm_contrib_sorted_tc(i))
accu += psi_coef_sorted_tc(i,k)**2
enddo
accu = 1.d0/dsqrt(accu)
@ -66,28 +72,16 @@ END_PROVIDER
psi_average_norm_contrib_sorted_tc(N_det+1:psi_det_size) = 0.d0
psi_det_sorted_tc_order(N_det+1:psi_det_size) = 0
deallocate(iorder)
END_PROVIDER
BEGIN_PROVIDER [double precision, psi_r_coef_sorted_bi_ortho, (psi_det_size, N_states)]
&BEGIN_PROVIDER [double precision, psi_l_coef_sorted_bi_ortho, (psi_det_size, N_states)]
BEGIN_DOC
! psi_r_coef_sorted_bi_ortho : right coefficients corresponding to psi_det_sorted_tc
! psi_l_coef_sorted_bi_ortho : left coefficients corresponding to psi_det_sorted_tc
END_DOC
implicit none
integer :: i, j, k
psi_r_coef_sorted_bi_ortho = 0.d0
psi_l_coef_sorted_bi_ortho = 0.d0
do i = 1, N_det
psi_r_coef_sorted_bi_ortho(i,1) = psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
psi_l_coef_sorted_bi_ortho(i,1) = psi_l_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
psi_r_coef_sorted_bi_ortho(i,1:N_states) = psi_r_coef_bi_ortho(iorder(i),1:N_states)
psi_l_coef_sorted_bi_ortho(i,1:N_states) = psi_l_coef_bi_ortho(iorder(i),1:N_states)
enddo
deallocate(iorder)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_bit, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_bit, (psi_det_size,N_states) ]
implicit none

26
src/tc_bi_ortho/psi_r_l_prov.irp.f
View File

@ -136,15 +136,15 @@ BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states)
END_PROVIDER
subroutine save_tc_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psilcoef,psircoef)
subroutine save_tc_wavefunction_general(ndet,nstates,psidet,sze,dim_psicoef,psilcoef,psircoef)
implicit none
BEGIN_DOC
! Save the wave function into the |EZFIO| file
END_DOC
use bitmasks
include 'constants.include.F'
integer, intent(in) :: ndet,nstates,dim_psicoef
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
integer, intent(in) :: ndet,nstates,dim_psicoef,sze
integer(bit_kind), intent(in) :: psidet(N_int,2,sze)
double precision, intent(in) :: psilcoef(dim_psicoef,nstates)
double precision, intent(in) :: psircoef(dim_psicoef,nstates)
integer*8, allocatable :: psi_det_save(:,:,:)
@ -188,23 +188,17 @@ subroutine save_tc_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psilcoef
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(psir_coef_save)
deallocate (psil_coef_save,psir_coef_save)
! allocate (psi_coef_save(ndet_qp_edit,nstates))
! do k=1,nstates
! do i=1,ndet_qp_edit
! psi_coef_save(i,k) = psicoef(i,k)
! enddo
! enddo
!
! call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
! deallocate (psi_coef_save)
call write_int(6,ndet,'Saved determinantsi and psi_r/psi_l coef')
endif
end
subroutine save_tc_bi_ortho_wavefunction
implicit none
call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
if(save_sorted_tc_wf)then
call save_tc_wavefunction_general(N_det,N_states,psi_det_sorted_tc,size(psi_det_sorted_tc, 3),size(psi_l_coef_sorted_bi_ortho, 1),psi_l_coef_sorted_bi_ortho,psi_r_coef_sorted_bi_ortho)
else
call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_det, 3), size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
endif
call routine_save_right_bi_ortho
end
@ -214,9 +208,9 @@ subroutine routine_save_right_bi_ortho
integer :: i
allocate(coef_tmp(N_det, N_states))
do i = 1, N_det
coef_tmp(i,1:N_states) = psi_r_coef_bi_ortho(i,1:N_states)
coef_tmp(i,1:N_states) = psi_r_coef_sorted_bi_ortho(i,1:N_states)
enddo
call save_wavefunction_general_unormalized(N_det,N_states,psi_det,size(coef_tmp,1),coef_tmp(1,1))
call save_wavefunction_general_unormalized(N_det,N_states,psi_det_sorted_tc,size(coef_tmp,1),coef_tmp(1,1))
end
subroutine routine_save_left_right_bi_ortho

1
src/tc_bi_ortho/slater_tc_3e.irp.f
View File

@ -232,6 +232,7 @@ subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
other_spin(1) = 2
other_spin(2) = 1
call get_excitation_degree(key_i, key_j, degree, Nint)
hthree = 0.d0

1
src/tc_bi_ortho/slater_tc_opt_double.irp.f
View File

@ -94,6 +94,7 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
integer :: ipart, ihole
double precision :: direct_int, exchange_int
nexc(1) = 0
nexc(2) = 0
!! Get all the holes and particles of key_i with respect to the ROHF determinant

26
src/tc_bi_ortho/tc_bi_ortho.irp.f
View File

@ -11,7 +11,7 @@ program tc_bi_ortho
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call routine_diag
! call test
call save_tc_bi_ortho_wavefunction
end
subroutine test
@ -19,18 +19,19 @@ subroutine test
integer :: i,j
double precision :: hmono,htwoe,hthree,htot
use bitmasks
print*,'test'
! call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
call double_htilde_mu_mat_bi_ortho(N_int,psi_det(1,1,1), psi_det(1,1,2), hmono, htwoe, htot)
print*,hmono, htwoe, htot
print*,'reading the wave function '
do i = 1, N_det
call debug_det(psi_det(1,1,i),N_int)
print*,i,psi_l_coef_bi_ortho(i,1)*psi_r_coef_bi_ortho(i,1)
print*,i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
enddo
end
subroutine routine_diag
implicit none
! provide eigval_right_tc_bi_orth
provide overlap_bi_ortho
! provide overlap_bi_ortho
! provide htilde_matrix_elmt_bi_ortho
integer ::i,j
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
@ -46,16 +47,7 @@ subroutine routine_diag
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
print*,'Left/right eigenvectors'
do i = 1,N_det
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1)
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
enddo
do j=1,N_states
do i=1,N_det
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
enddo
enddo
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
call save_tc_bi_ortho_wavefunction
! call routine_save_left_right_bi_ortho
end

19
src/tc_bi_ortho/tc_h_eigvectors.irp.f
View File

@ -12,6 +12,25 @@
enddo
END_PROVIDER
subroutine diagonalize_CI_tc
implicit none
BEGIN_DOC
! Replace the coefficients of the |CI| states by the coefficients of the
! eigenstates of the |CI| matrix.
END_DOC
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
enddo
enddo
! psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
! psi_s2(1:N_states) = CI_s2(1:N_states)
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
end
BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states)]

6
src/tc_bi_ortho/u0_h_u0.irp.f
View File

@ -93,9 +93,9 @@ subroutine H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
double precision, allocatable :: u_t(:,:), v_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
allocate(u_t(N_st,N_det),v_t(N_st,N_det))
provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e
provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell
provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
! provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e
! provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell
! provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo

8
src/tc_keywords/EZFIO.cfg
View File

@ -207,3 +207,11 @@ type: logical
doc: If |true|, only the right part of WF is used to compute spin dens
interface: ezfio,provider,ocaml
default: False
[save_sorted_tc_wf]
type: logical
doc: If |true|, save the bi-ortho wave functions in a sorted way
interface: ezfio,provider,ocaml
default: True

20
src/tc_scf/tc_scf.irp.f
View File

@ -27,6 +27,23 @@ program tc_scf
!call orthonormalize_mos()
PROVIDE tcscf_algorithm
PROVIDE var_tc
if(var_tc) then
print *, ' VAR-TC'
if(tcscf_algorithm == 'DIIS') then
print*, ' NOT implemented yet'
elseif(tcscf_algorithm == 'Simple') then
call rh_vartcscf_simple()
else
print *, ' not implemented yet', tcscf_algorithm
stop
endif
else
if(tcscf_algorithm == 'DIIS') then
call rh_tcscf_diis()
elseif(tcscf_algorithm == 'Simple') then
@ -39,6 +56,9 @@ program tc_scf
call minimize_tc_orb_angles()
call print_energy_and_mos()
endif
end
! ---

19
src/tools/print_sorted_wf_coef.irp.f Normal file
View File

@ -0,0 +1,19 @@
program sort_wf
implicit none
read_wf =.True.
call routine
end
subroutine routine
implicit none
integer :: i
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.wf_sorted'
i_unit_output = getUnitAndOpen(output,'w')
do i= 1, N_det
write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1))
enddo
end