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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

experimental mrcepa0/mrsc2

This commit is contained in:
Yann Garniron 2016-03-11 19:35:57 +01:00
parent f65aae9538
commit 7f583946c2
6 changed files with 432 additions and 98 deletions

1
ocaml/.gitignore vendored
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@ -4,7 +4,6 @@ ezfio.ml
Git.ml
Input_auto_generated.ml
Input_determinants.ml
Input_foboci.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml
Input_perturbation.ml

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@ -17,13 +17,12 @@ type keyword =
| Electrons
| Mo_basis
| Nuclei
| Hartree_fock
| Pseudo
| Integrals_bielec
| Perturbation
| Properties
| Foboci
| Determinants
| Integrals_bielec
| Pseudo
| Perturbation
| Hartree_fock
| Properties
;;
@ -33,13 +32,12 @@ let keyword_to_string = function
| Electrons -> "Electrons"
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
| Hartree_fock -> "Hartree_fock"
| Pseudo -> "Pseudo"
| Integrals_bielec -> "Integrals_bielec"
| Perturbation -> "Perturbation"
| Properties -> "Properties"
| Foboci -> "Foboci"
| Determinants -> "Determinants"
| Integrals_bielec -> "Integrals_bielec"
| Pseudo -> "Pseudo"
| Perturbation -> "Perturbation"
| Hartree_fock -> "Hartree_fock"
| Properties -> "Properties"
;;
@ -88,20 +86,18 @@ let get s =
f Ao_basis.(read, to_rst)
| Determinants_by_hand ->
f Determinants_by_hand.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Perturbation ->
f Perturbation.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
| Foboci ->
f Foboci.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Perturbation ->
f Perturbation.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
end
with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@ -139,13 +135,12 @@ let set str s =
in
let open Input in
match s with
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Foboci -> write Foboci.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
@ -193,13 +188,12 @@ let run check_only ezfio_filename =
Nuclei ;
Ao_basis;
Electrons ;
Hartree_fock ;
Pseudo ;
Integrals_bielec ;
Perturbation ;
Properties ;
Foboci ;
Determinants ;
Integrals_bielec ;
Pseudo ;
Perturbation ;
Hartree_fock ;
Properties ;
Mo_basis;
Determinants_by_hand ;
]

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@ -359,7 +359,6 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
y, &
lambda &
)
abort_here = abort_all
end

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@ -1,3 +1,4 @@
BEGIN_PROVIDER [integer, pert_determinants, (N_states, psi_det_size) ]
END_PROVIDER
@ -47,6 +48,7 @@
endif
enddo
endif
i_pert = 0
if( i_pert == 1)then
pert_determinants(k,i) = i_pert
endif
@ -110,7 +112,6 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref,N_det_ref,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
@ -118,7 +119,6 @@ END_PROVIDER
integer :: i,j,m
delta_ij = 0.d0
delta_ii = 0.d0
call H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref)
double precision :: max_delta
double precision :: accu
@ -135,6 +135,7 @@ END_PROVIDER
endif
enddo
enddo
!stop "movais delta"
print*,''
print*,''
print*,'<psi| Delta H |psi> = ',accu
@ -159,17 +160,6 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
enddo
enddo
!!!!!!!!!!
do ii = 1, N_det_ref
do jj = 1, N_det_ref
i = idx_ref(ii)
j = idx_ref(jj)
h_matrix_dressed(i,j,istate) += delta_cas(ii,jj,istate)
h_matrix_dressed(j,i,istate) += delta_cas(ii,jj,istate)
end do
end do
!!!!!!!!!!!!!
do ii = 1, N_det_ref
i =idx_ref(ii)
h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
@ -272,11 +262,14 @@ subroutine diagonalize_CI_dressed
! eigenstates of the CI matrix
END_DOC
integer :: i,j
double precision, parameter :: speed = 1d0
do j=1,N_states_diag
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
psi_coef(i,j) = CI_eigenvectors_dressed(i,j) * speed + psi_coef(i,j) * (1d0 - speed)
enddo
enddo
SOFT_TOUCH psi_coef
end

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@ -1,25 +1,58 @@
use bitmasks
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
use bitmasks
implicit none
! delta_ij(:,:,:) = delta_ij_old(:,:,:)
! delta_ii(:,:) = delta_ii_old(:,:)
delta_ij(:,:,:) = delta_mrcepa0_ij(:,:,:)! - delta_sub_ij(:,:,:)
delta_ii(:,:)= delta_mrcepa0_ii(:,:)! - delta_sub_ii(:,:)
END_PROVIDER
BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_det_non_ref) ]
&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_det_ref) ]
&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (2) ]
use bitmasks
implicit none
integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), active_sorb(2)
integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(2)
integer i, II, j, k
logical, external :: detEq
print *, "provide cepa0"
active_sorb = (/b'001100000000', b'001100000000'/)
active_sorb(:) = 0_8
nonactive_sorb(:) = not(0_8)
if(N_det_ref > 1) then
do i=1, N_det_ref
active_sorb(1) = ior(psi_ref(1,1,i), active_sorb(1))
active_sorb(2) = ior(psi_ref(1,2,i), active_sorb(2))
nonactive_sorb(1) = iand(psi_ref(1,1,i), nonactive_sorb(1))
nonactive_sorb(2) = iand(psi_ref(1,2,i), nonactive_sorb(2))
end do
active_sorb(1) = iand(active_sorb(1), not(nonactive_sorb(1)))
active_sorb(2) = iand(active_sorb(2), not(nonactive_sorb(2)))
end if
do i=1, N_det_non_ref
det_noactive(1,1,i) = iand(psi_non_ref(1,1,i), not(active_sorb(1)))
det_noactive(1,2,i) = iand(psi_non_ref(1,2,i), not(active_sorb(2)))
end do
call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
! do i=1, N_det_non_ref
! print "(B30,B30)", det_noactive(1,1,i), det_noactive(1,2,i)
! end do
! stop
do i=1,N_det_ref
det_ref_active(i) = iand(psi_ref(1,1,i), active_sorb(1))
det_ref_active(i) = det_ref_active(i) + iand(psi_ref(1,2,i), active_sorb(2)) * 2_8**32_8
@ -39,8 +72,8 @@ use bitmasks
cepa0_shortcut(cepa0_shortcut(0)) = i
end if
end do
cepa0_shortcut(0) += 1
cepa0_shortcut(cepa0_shortcut(0)) = N_det_non_ref+1
!cepa0_shortcut(0) += 1
cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
END_PROVIDER
@ -50,24 +83,22 @@ END_PROVIDER
use bitmasks
implicit none
integer :: i,j,k
double precision :: Hjk, Hki
double precision :: Hjk, Hki, Hij, mat(2,2)
integer i_state
provide lambda_mrcc
i_state = 1
do i=1,N_det_ref
do j=1,i
delta_cas(i,j,i_state) = 0d0
do k=1,N_det_non_ref
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,k),N_int,Hki)
call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
end do
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
end do
end do
print *, "mrcepa0_cas_dressing", delta_cas(:,:,1)
END_PROVIDER
logical function detEq(a,b,Nint)
@ -88,8 +119,9 @@ end function
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
use bitmasks
implicit none
@ -99,14 +131,14 @@ end function
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
double precision :: contrib
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle
integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle, myActive
integer, allocatable :: idx_sorted_bit(:)
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
integer :: II, blok
provide det_cepa0_active
provide det_cepa0_active delta_cas lambda_mrcc
if(N_int /= 1) then
print *, "mrcepa0 experimental N_int==1"
@ -114,11 +146,11 @@ end function
end if
i_state = 1
delta_ii(:,:) = 0
delta_ij(:,:,:) = 0
delta_mrcepa0_ii(:,:) = 0d0
delta_mrcepa0_ij(:,:,:) = 0d0
! do i=1,N_det_ref
! delta_ii(i,i_state) = delta_cas(i,i)
! delta_ii(i,i_state) = delta_cas(i,i,i_state)
! end do
provide mo_bielec_integrals_in_map
@ -128,43 +160,193 @@ end function
do i=1,N_det_non_ref
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
enddo
!sd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij, delta_ii)
!- qsd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij, delta_ii)
do blok=1,cepa0_shortcut(0)
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
do II=1,N_det_ref
made_hole = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
made_particle = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
if(popcnt(made_hole) + popcnt(made_particle) > 2) cycle
made_hole = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
made_particle = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
if (degree > 2 .or. popcnt(made_hole) * popcnt(made_particle) /= degree*2) cycle
do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
if(iand(not(active_sorb(1)), xor(psi_non_ref(1,1,det_cepa0_idx(k)), psi_non_ref(1,1,det_cepa0_idx(i)))) /= 0) stop "STOOOP"
!do k=1,N_det_non_ref
if(iand(made_hole, det_cepa0_active(k)) /= 0) cycle
if(iand(made_particle, det_cepa0_active(k)) /= made_particle) cycle
myActive = xor(det_cepa0_active(k), made_hole)
myActive = xor(myActive, made_particle)
if(i==k .and. myActive /= det_ref_active(II)) stop "AAAA"
!if(i==k) print *, "i=k"
do J=1,N_det_ref
if(iand(made_hole, det_ref_active(J)) /= made_hole) cycle
if(iand(made_particle, det_ref_active(J)) /= 0) cycle
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,det_cepa0_idx(k)),N_int,Hki)
if(det_ref_active(J) /= myActive) cycle
!!!!!
call get_excitation_degree(psi_ref(1,1,J),psi_non_ref(1,1,det_cepa0_idx(k)),degree,N_int)
if(degree > 2) stop "BBBB"
!!!!!!!!!
! if(i/=k .and. popcnt(made_hole) /= popcnt(made_particle)) then
! print *, "=================", made_hole, made_particle
! call debug_det(psi_ref(1,1,II),N_int)
! call debug_det(psi_non_ref(1,1,det_cepa0_idx(i)),N_int)
! call debug_det(psi_ref(1,1,J),N_int)
! call debug_det(psi_non_ref(1,1,det_cepa0_idx(k)),N_int)
! print *, "================="
! end if
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,II),N_int,Hki)
contrib = Hki * lambda_mrcc(i_state, det_cepa0_idx(k)) * delta_cas(II,J,i_state)
delta_ij(II, det_cepa0_idx(i), i_state) += contrib
delta_mrcepa0_ij(II, det_cepa0_idx(i), i_state) += contrib
!
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
!-$OMP CRITICAL
delta_mrcepa0_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
!-$OMP END CRITICAL
endif
end do
end do
end do
end do
end do
!- qs $OMP END PARALLEL DO
!print *, "MMMMMMMMMM ", delta_cas(2,2,i_state) , delta_ii(2,i_state)
! do i=1,N_det_ref
! delta_cas(i,i,i_state) += delta_ii(i,i_state)
! end do
! if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
! !qs$OMP CRITICAL
! delta_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
! !dsd$OMP END CRITICAL
! endif
deallocate(idx_sorted_bit)
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ]
use bitmasks
implicit none
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
logical :: ok
double precision :: phase_Ji, phase_Ik, phase_Ii
double precision :: contrib, delta_IJk, HJk, HIk, HIl
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
integer, allocatable :: idx_sorted_bit(:)
integer, external :: get_index_in_psi_det_sorted_bit
integer :: II, blok
provide det_cepa0_active delta_cas lambda_mrcc
if(N_int /= 1) then
print *, "mrsc2 experimental N_int==1"
stop
end if
i_state = 1
delta_sub_ij(:,:,:) = 0d0
delta_sub_ii(:,:) = 0d0
provide mo_bielec_integrals_in_map
allocate(idx_sorted_bit(N_det))
idx_sorted_bit(:) = -1
do i=1,N_det_non_ref
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
enddo
!$OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_sub_ij, delta_sub_ii)
do i=1,N_det_non_ref
if(mod(i,1000) == 0) print "(A,I3,A)", "♫ sloubi", i/1000, " ♪"
do J=1,N_det_ref
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
if(degree == -1) cycle
do II=1,N_det_ref
call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)
!call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,i),exc_Ii,degree,phase_Ii,N_int)
if(.not. ok) cycle
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
if(l == 0) cycle
l = idx_sorted_bit(l)
if(psi_non_ref(1,1,l) /= det_tmp(1,1)) stop "sdf"
call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
do k=1,N_det_non_ref
call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
det_tmp(:,:) = 0_bit_kind
det_tmp2(:,:) = 0_bit_kind
det_tmp(1,1) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,k)), not(active_sorb(1)))
det_tmp(1,2) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,i)), not(active_sorb(1)))
ok = (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
det_tmp(1,1) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,k)), not(active_sorb(2)))
det_tmp(1,2) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,i)), not(active_sorb(2)))
ok = ok .and. (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
if(ok) cycle
! call decode_exc(exc_Ii,degree,h1_,p1_,h2_,p2_,s1_,s2_)
! call decode_exc(exc_Ik,degree2,h1,p1,h2,p2,s1,s2)
!
!
! det_tmp(:,:) = 0_bit_kind
! call set_det_bit(det_tmp, p1, s1)
! call set_det_bit(det_tmp, h1, s1)
! call set_det_bit(det_tmp, p1_, s1_)
! call set_det_bit(det_tmp, h1_, s1_)
! if(degree == 2) then
! call set_det_bit(det_tmp, p2_, s2_)
! call set_det_bit(det_tmp, h2_, s2_)
! end if
! if(degree2 == 2) then
! call set_det_bit(det_tmp, p2, s2)
! call set_det_bit(det_tmp, h2, s2)
! end if
! deg = 0
! do ni = 1, N_int
! deg += popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2))
! end do
! if(deg == 2*degree2 + 2*degree) cycle
! if(degree == -1) cycle
call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
if(HJk == 0) cycle
!assert HIk == 0
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(ok) cycle
contrib = delta_IJk * HIl * lambda_mrcc(i_state, l)
!$OMP CRITICAL
delta_sub_ij(II, i, i_state) += contrib
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
endif
!$OMP END CRITICAL
end do
end do
end do
end do
end do
!qsd $OMP END PARALLEL DO
!$OMP END PARALLEL DO
deallocate(idx_sorted_bit)
END_PROVIDER
subroutine set_det_bit(det, p, s)
use bitmasks
implicit none
integer(bit_kind),intent(inout) :: det(N_int, 2)
integer, intent(in) :: p, s
@ -176,6 +358,173 @@ subroutine set_det_bit(det, p, s)
end subroutine
BEGIN_PROVIDER [ double precision, delta_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_det_ref,N_states) ]
implicit none
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, x(2), y(2)
logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
double precision :: contrib
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
integer, allocatable :: idx_sorted_bit(:)
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
delta_ii_old(:,:) = 0
delta_ij_old(:,:,:) = 0
i_state = 1
provide mo_bielec_integrals_in_map
allocate(idx_sorted_bit(N_det))
idx_sorted_bit(:) = -1
do i=1,N_det_non_ref
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
enddo
!$OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij_old, delta_ii_old)
do i = 1 , N_det_non_ref
if(mod(i,1000) == 0) print *, i, N_det_non_ref
do i_I = 1 , N_det_ref
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,i),exc_iI,degree2,phase_iI,N_int)
if(degree2 == -1) cycle
ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
call decode_exc(exc_iI,degree2,h1,p1,h2,p2,s1,s2)
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,i_I),N_int,hIi)
diI = hIi * lambda_mrcc(i_state,i)
do J = 1 , N_det_ref !!!
call get_excitation(psi_ref(1,1,i_I),psi_ref(1,1,J),exc_IJ,degree,phase_IJ,N_int)
call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
delta_JI = hJi * diI
do k = 1 , N_det_non_ref
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
if(degree == -1) cycle
call decode_exc(exc_Ik,degree,h1_,p1_,h2_,p2_,s1_,s2_)
det_tmp(:,:) = 0_bit_kind
det_tmp2(:,:) = 0_bit_kind
!!!!!!!!!!!!!!!
det_tmp(1,1) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,k)), not(active_sorb(1)))
det_tmp(1,2) = iand(xor(HF_bitmask(1,1), psi_non_ref(1,1,i)), not(active_sorb(1)))
ok = (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
det_tmp(1,1) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,k)), not(active_sorb(2)))
det_tmp(1,2) = iand(xor(HF_bitmask(1,2), psi_non_ref(1,2,i)), not(active_sorb(2)))
ok = ok .and. (popcnt(det_tmp(1,1)) + popcnt(det_tmp(1,2)) == popcnt(xor(det_tmp(1,1), det_tmp(1,2))))
if(.not. ok) cycle
!if(ok) cycle
!!!!!!!!!!!!!!
! call set_det_bit(det_tmp, p1, s1)
!
! call set_det_bit(det_tmp, p1_, s1_)
!
! if(degree == 2) then
! call set_det_bit(det_tmp, p2_, s2_)
!
! end if
! if(degree2 == 2) then
! call set_det_bit(det_tmp, p2, s2)
! end if
!
! x(:) = 0
! do ni=1,N_int
! x(1) += popcnt(iand(det_tmp(ni, 1), cas_bitmask(ni, 1, 1)))
! x(2) += popcnt(iand(det_tmp(ni, 2), cas_bitmask(ni, 2, 1)))
! end do
!
!
! !det_tmp(:,:) = 0_bit_kind
!
! call set_det_bit(det_tmp, h1, s1)
! call set_det_bit(det_tmp, h1_, s1_)
! if(degree == 2) then
! call set_det_bit(det_tmp, h2_, s2_)
! end if
! if(degree2 == 2) then
! call set_det_bit(det_tmp, h2, s2)
! end if
!
! y(1) = -x(1)
! y(2) = -x(2)
! do ni=1,N_int
! y(1) += popcnt(iand(det_tmp(ni, 1), cas_bitmask(ni, 1, 1)))
! y(2) += popcnt(iand(det_tmp(ni, 2), cas_bitmask(ni, 2, 1)))
! end do
!
! ! print *, x, y
!
! if(x(1) * y(1) /= 0) cycle
! if(x(2) * y(2) /= 0) cycle
!
!
!
! deg = 0
! do ni = 1, N_int
! deg += popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2))
! end do
! if(deg /= 2*degree2 + 2*degree) cycle
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
call get_excitation(psi_non_ref(1,1,i), det_tmp, exc_Ik, degree, phase_al, N_int)
if(.not. ok) cycle
if(is_in_wavefunction(det_tmp, N_int)) cycle
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle
call get_excitation(psi_ref(1,1,J), det_tmp, exc_Ik, degree, phase_Jl, N_int)
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
if(l == 0) cycle
l = idx_sorted_bit(get_index_in_psi_det_sorted_bit(det_tmp, N_int))
if(l ==-1) cycle
call i_h_j(psi_non_ref(1,1,k), psi_ref(1,1,i_I),N_int,HkI)
dkI(i_state) = HkI * lambda_mrcc(i_state,k) * phase_Jl * phase_Ik
!$OMP CRITICAL
contrib = dkI(i_state) * delta_JI
!erro += abs(dkI(i_state) - psi_non_ref_coef(k,i_state) / psi_ref_coef(1,i_state))
delta_ij_old(i_I,l,i_state) += contrib
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(k,i_state)
endif
!$OMP END CRITICAL
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(idx_sorted_bit)
END_PROVIDER
subroutine apply_excitation(det, exc, res, ok, Nint)
use bitmasks

View File

@ -55,7 +55,7 @@ subroutine mrcepa0_iterations
do i = 1, N_det_ref
print*,''
print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
print*,'delta_ii(i,1) = ',delta_ii(i,1)
print*,'delta_ii(i,1) = ',delta_cas(i,i,1)
enddo
print*,'------------'
enddo