mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-01 19:05:25 +02:00
optimized
This commit is contained in:
Yann Garniron
parent
eddc87531e
commit
174b5d006e
|
|
@ -20,10 +20,16 @@ use bitmasks
|
|||
end do
|
||||
end do
|
||||
else if(mrmode == 2) then
|
||||
! do i = 1, N_det_ref
|
||||
! delta_ii(i_state,i)= delta_ii_old(i,i_state)
|
||||
! do j = 1, N_det_non_ref
|
||||
! delta_ij(i_state,j,i) = delta_ij_old(i,j,i_state)
|
||||
! end do
|
||||
! end do
|
||||
do i = 1, N_det_ref
|
||||
delta_ii(i_state,i)= delta_ii_old(i,i_state)
|
||||
delta_ii(i_state,i)= delta_ii_old(i_state,i)
|
||||
do j = 1, N_det_non_ref
|
||||
delta_ij(i_state,j,i) = delta_ij_old(i,j,i_state)
|
||||
delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
|
||||
end do
|
||||
end do
|
||||
else if(mrmode == 1) then
|
||||
|
|
@ -37,12 +43,12 @@ use bitmasks
|
|||
stop "invalid mrmode"
|
||||
end if
|
||||
end do
|
||||
do i=1,N_det_ref
|
||||
print *, delta_ii(1,i)
|
||||
end do
|
||||
do i=1,min(N_det_non_ref,100)
|
||||
print *, delta_ij(1,i,:)
|
||||
end do
|
||||
! do i=1,N_det_ref
|
||||
! print *, delta_ii(1,i)
|
||||
! end do
|
||||
! do i=1,min(N_det_non_ref,100)
|
||||
! print *, delta_ij(1,i,:)
|
||||
! end do
|
||||
! stop
|
||||
|
||||
|
||||
|
|
@ -57,11 +63,17 @@ END_PROVIDER
|
|||
&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_int,2,N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0, (N_int,2,N_det_non_ref) ]
|
||||
&BEGIN_PROVIDER [ integer, nlink, (N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ integer, linked, (N_det_non_ref,N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ integer, blokMwen, (N_det_non_ref,N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ double precision, searchance, (N_det_ref) ]
|
||||
&BEGIN_PROVIDER [ integer, child_num, (N_det_non_ref,N_det_ref) ]
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(N_int,2), det(N_int, 2)
|
||||
integer i, II, j, k, n, ni, idx(N_det_non_ref), shortcut(0:N_det_non_ref+1)
|
||||
integer i, II, j, k, n, ni, idx(N_det_non_ref), shortcut(0:N_det_non_ref+1), blok, degree
|
||||
logical, external :: detEq
|
||||
|
||||
active_sorb(:,:) = 0_8
|
||||
|
|
@ -134,6 +146,25 @@ END_PROVIDER
|
|||
do i=1,N_det_non_ref
|
||||
if(.not. detEq(psi_non_ref(1,1,det_cepa0_idx(i)), det_cepa0(1,1,i),N_int)) stop "STOOOP"
|
||||
end do
|
||||
|
||||
searchance = 0d0
|
||||
child_num = 0
|
||||
do J = 1, N_det_ref
|
||||
nlink(J) = 0
|
||||
do blok=1,cepa0_shortcut(0)
|
||||
do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||
call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
|
||||
if(degree <= 2) then
|
||||
nlink(J) += 1
|
||||
linked(nlink(J),J) = k
|
||||
child_num(k, J) = nlink(J)
|
||||
blokMwen(nlink(J),J) = blok
|
||||
searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
print *, "pre done"
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -186,14 +217,14 @@ END_PROVIDER
|
|||
call wall_time(wall)
|
||||
print *, "dcas ", wall
|
||||
do i_state = 1, N_states
|
||||
!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
|
||||
!!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
|
||||
do k=1,N_det_non_ref
|
||||
if(lambda_mrcc(i_state, k) == 0d0) cycle
|
||||
npre = 0
|
||||
do i=1,N_det_ref
|
||||
call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
|
||||
if(Hki /= 0d0) then
|
||||
!$OMP ATOMIC
|
||||
!!$OMP ATOMIC
|
||||
npres(i) += 1
|
||||
npre += 1
|
||||
ipre(npre) = i
|
||||
|
|
@ -204,12 +235,12 @@ END_PROVIDER
|
|||
|
||||
do i=1,npre
|
||||
do j=1,i
|
||||
!$OMP ATOMIC
|
||||
!!$OMP ATOMIC
|
||||
delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END PARALLEL DO
|
||||
!!$OMP END PARALLEL DO
|
||||
print *, npres
|
||||
npre=0
|
||||
do i=1,N_det_ref
|
||||
|
|
@ -618,10 +649,10 @@ END_PROVIDER
|
|||
|
||||
integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni
|
||||
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s
|
||||
integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
|
||||
! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
|
||||
logical :: ok
|
||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
|
||||
double precision :: contrib, wall, iwall, searchance(N_det_ref)
|
||||
double precision :: contrib, wall, iwall ! , searchance(N_det_ref)
|
||||
double precision, allocatable :: deltaMwen(:,:,:), deltaIImwen(:,:)
|
||||
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), inac, virt
|
||||
|
|
@ -634,7 +665,7 @@ END_PROVIDER
|
|||
|
||||
call wall_time(iwall)
|
||||
allocate(idx_sorted_bit(N_det))
|
||||
allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
|
||||
! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
|
||||
|
||||
idx_sorted_bit(:) = -1
|
||||
do i=1,N_det_non_ref
|
||||
|
|
@ -800,10 +831,10 @@ END_PROVIDER
|
|||
!
|
||||
! integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
|
||||
! integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s
|
||||
! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
|
||||
! ! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
|
||||
! logical :: ok
|
||||
! double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
|
||||
! double precision :: contrib, wall, iwall, searchance(N_det_ref)
|
||||
! double precision :: contrib, wall, iwall !, searchance(N_det_ref)
|
||||
! double precision, allocatable :: deltaMwen(:,:,:), deltaIImwen(:,:)
|
||||
! 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), inac, virt
|
||||
|
|
@ -814,27 +845,27 @@ END_PROVIDER
|
|||
! ! -459.6346665282306
|
||||
!
|
||||
! call wall_time(iwall)
|
||||
! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
|
||||
! !allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
|
||||
!
|
||||
!
|
||||
! delta_ii_old(:,:) = 0d0
|
||||
! delta_ij_old(:,:,:) = 0d0
|
||||
!
|
||||
! searchance = 0d0
|
||||
! do J = 1, N_det_ref
|
||||
! nlink(J) = 0
|
||||
! do blok=1,cepa0_shortcut(0)
|
||||
! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||
! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
|
||||
! if(degree <= 2) then
|
||||
! nlink(J) += 1
|
||||
! linked(nlink(J),J) = k
|
||||
! blokMwen(nlink(J),J) = blok
|
||||
! searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
|
||||
! end if
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
! ! searchance = 0d0
|
||||
! ! do J = 1, N_det_ref
|
||||
! ! nlink(J) = 0
|
||||
! ! do blok=1,cepa0_shortcut(0)
|
||||
! ! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||
! ! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
|
||||
! ! if(degree <= 2) then
|
||||
! ! nlink(J) += 1
|
||||
! ! linked(nlink(J),J) = k
|
||||
! ! blokMwen(nlink(J),J) = blok
|
||||
! ! searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
|
||||
! ! end if
|
||||
! ! end do
|
||||
! ! end do
|
||||
! ! end do
|
||||
!
|
||||
!
|
||||
!
|
||||
|
|
@ -848,7 +879,9 @@ END_PROVIDER
|
|||
!
|
||||
! do J_s = 1, I_s
|
||||
!
|
||||
!
|
||||
! call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int)
|
||||
! if(degree > 3) cycle
|
||||
!
|
||||
! if(searchance(I_s) < searchance(J_s)) then
|
||||
! i_I = I_s
|
||||
! J = J_s
|
||||
|
|
@ -856,7 +889,15 @@ END_PROVIDER
|
|||
! i_I = J_s
|
||||
! J = I_s
|
||||
! end if
|
||||
!
|
||||
!
|
||||
! !$OMP PARALLEL DO default(none) schedule(dynamic,1) shared(delta_ij_old, delta_ii_old) &
|
||||
! !$OMP private(m,m2,kk, i, k, degree, degree2, l, deg, ni, inac, virt) &
|
||||
! !$OMP private(ok,p1,p2,h1,h2,s1,s2, blok, wall, I_s, J_s) &
|
||||
! !$OMP private(phase_iI, phase_Ik, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv, dia_hla) &
|
||||
! !$OMP private(i_state, contrib, exc_iI, exc_Ik, exc_IJ, det_tmp, det_tmp2) &
|
||||
! !$OMP shared(N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
||||
! !$OMP shared(lambda_mrcc, hf_bitmask, active_sorb,cepa0_shortcut,det_cepa0,N_states) &
|
||||
! !$OMP shared(i_I, J, h_,det_cepa0_idx, linked, blokMwen, nlink, iwall, searchance)
|
||||
! do kk = 1 , nlink(i_I)
|
||||
! k = linked(kk,i_I)
|
||||
! blok = blokMwen(kk,i_I)
|
||||
|
|
@ -915,8 +956,10 @@ END_PROVIDER
|
|||
! HkI = h_(i_I,det_cepa0_idx(k))
|
||||
! dkI(i_state) = HkI * lambda_mrcc(i_state, det_cepa0_idx(k))
|
||||
! contrib = dkI(i_state) * delta_JI
|
||||
! !$OMP ATOMIC
|
||||
! delta_ij_old(i_I,l,i_state) += contrib
|
||||
! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
||||
! !$OMP ATOMIC
|
||||
! delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
|
||||
! endif
|
||||
! !
|
||||
|
|
@ -929,8 +972,10 @@ END_PROVIDER
|
|||
! HkI = h_(J,l)
|
||||
! dkI(i_state) = HkI * lambda_mrcc(i_state, l)
|
||||
! contrib = dkI(i_state) * delta_JI
|
||||
! !$OMP ATOMIC
|
||||
! delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
|
||||
! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
|
||||
! !$OMP ATOMIC
|
||||
! delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
|
||||
! end if
|
||||
! enddo !i_state
|
||||
|
|
@ -941,6 +986,6 @@ END_PROVIDER
|
|||
! enddo !I
|
||||
!
|
||||
! END_PROVIDER
|
||||
|
||||
|
||||
! !
|
||||
!
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user