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Merge branch 'master' of github.com:scemama/quantum_package

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Anthony Scemama 2016-10-18 23:08:31 +02:00
commit 2af22cb068
4 changed files with 241 additions and 123 deletions
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2
plugins/MRCC_Utils/mrcc_dress.irp.f
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@ -271,7 +271,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
!delta_ii_(i_state,i_I) = 0.d0 !delta_ii_(i_state,i_I) = 0.d0
do l_sd=1,idx_alpha(0) do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd) k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd) delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0 * dIa_hla(i_state,k_sd)
enddo enddo
endif endif
enddo enddo

323
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -685,7 +685,7 @@ END_PROVIDER
do s = 1, N_states do s=1, N_states
A_val = 0d0 A_val = 0d0
A_ind = 0 A_ind = 0
@ -698,61 +698,61 @@ END_PROVIDER
!$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)& !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)& !$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
!$OMP shared(active, active_hh_idx, active_pp_idx, nactive)& !$OMP shared(active, active_hh_idx, active_pp_idx, nactive) &
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh) !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh)
allocate(lref(N_det_non_ref)) allocate(lref(N_det_non_ref))
!$OMP DO schedule(static,10) !$OMP DO schedule(static,10)
do ppp=1,nactive do ppp=1,nactive
pp = active_pp_idx(ppp) pp = active_pp_idx(ppp)
hh = active_hh_idx(ppp) hh = active_hh_idx(ppp)
lref = 0 lref = 0
do II = 1, N_det_ref do II = 1, N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int) call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle if(.not. ok) cycle
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int) call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int) ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind /= -1) then if(ind /= -1) then
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int) call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
if (phase > 0.d0) then if (phase > 0.d0) then
lref(psi_non_ref_sorted_idx(ind)) = II lref(psi_non_ref_sorted_idx(ind)) = II
else else
lref(psi_non_ref_sorted_idx(ind)) = -II lref(psi_non_ref_sorted_idx(ind)) = -II
endif endif
end if end if
end do
wk = 0
do i=1, N_det_non_ref
if(lref(i) > 0) then
wk += 1
A_val(wk, ppp) = psi_ref_coef(lref(i), s)
A_ind(wk, ppp) = i
else if(lref(i) < 0) then
wk += 1
A_val(wk, ppp) = -psi_ref_coef(-lref(i), s)
A_ind(wk, ppp) = i
end if
end do
A_ind(0,ppp) = wk
end do end do
wk = 0
do i=1, N_det_non_ref
if(lref(i) > 0) then
wk += 1
A_val(wk, ppp) = psi_ref_coef(lref(i), s)
A_ind(wk, ppp) = i
else if(lref(i) < 0) then
wk += 1
A_val(wk, ppp) = -psi_ref_coef(-lref(i), s)
A_ind(wk, ppp) = i
end if
end do
A_ind(0,ppp) = wk
end do
!$OMP END DO !$OMP END DO
deallocate(lref) deallocate(lref)
!$OMP END PARALLEL !$OMP END PARALLEL
print *, 'Done building A_val, A_ind' print *, 'Done building A_val, A_ind'
AtA_size = 0 AtA_size = 0
col_shortcut = 0 col_shortcut = 0
N_col = 0 N_col = 0
integer :: a_coll, at_roww integer :: a_coll, at_roww
!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)& !$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
!$OMP private(at_row, a_col, t, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)& !$OMP private(at_row, a_col, t, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s, nactive, active_pp_idx) !$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s, nactive, active_pp_idx)
allocate(A_val_mwen(nex), A_ind_mwen(nex)) allocate(A_val_mwen(nex), A_ind_mwen(nex))
!$OMP DO schedule(dynamic, 100) !$OMP DO schedule(dynamic, 100)
do at_roww = 1, nactive ! nex do at_roww = 1, nactive ! nex
at_row = active_pp_idx(at_roww) at_row = active_pp_idx(at_roww)
@ -762,8 +762,8 @@ END_PROVIDER
j = active_pp_idx(i) j = active_pp_idx(i)
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_roww), s) * A_val(i, at_roww) AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_roww), s) * A_val(i, at_roww)
end do end do
do a_coll = 1, nactive do a_coll = 1, nactive
a_col = active_pp_idx(a_coll) a_col = active_pp_idx(a_coll)
t = 0d0 t = 0d0
r1 = 1 r1 = 1
@ -795,12 +795,12 @@ END_PROVIDER
col_shortcut(at_roww) = AtA_size+1 col_shortcut(at_roww) = AtA_size+1
N_col(at_roww) = wk N_col(at_roww) = wk
if (AtA_size+wk > size(AtA_ind,1)) then if (AtA_size+wk > size(AtA_ind,1)) then
print *, AtA_size+wk , size(AtA_ind,1) print *, AtA_size+wk , size(AtA_ind,1)
stop 'too small' stop 'too small'
endif endif
do i=1,wk do i=1,wk
AtA_ind(AtA_size+i) = A_ind_mwen(i) AtA_ind(AtA_size+i) = A_ind_mwen(i)
AtA_val(AtA_size+i) = A_val_mwen(i) AtA_val(AtA_size+i) = A_val_mwen(i)
enddo enddo
AtA_size += wk AtA_size += wk
!$OMP END CRITICAL !$OMP END CRITICAL
@ -822,41 +822,41 @@ END_PROVIDER
rho_mrcc_init = 0d0 rho_mrcc_init = 0d0
allocate(lref(N_det_ref)) allocate(lref(N_det_ref))
!$OMP PARALLEL DO default(shared) schedule(static, 1) & !$OMP PARALLEL DO default(shared) schedule(static, 1) &
!$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase) !$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
do hh = 1, hh_shortcut(0) do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
if(active(pp)) cycle if(active(pp)) cycle
lref = 0 lref = 0
do II=1,N_det_ref do II=1,N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int) call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle if(.not. ok) cycle
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int) call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int) ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind == -1) cycle if(ind == -1) cycle
ind = psi_non_ref_sorted_idx(ind) ind = psi_non_ref_sorted_idx(ind)
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int) call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
X(pp) += psi_ref_coef(II,s)**2 X(pp) += psi_ref_coef(II,s)**2
AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
lref(II) = ind lref(II) = ind
if(phase < 0d0) lref(II) = -ind if(phase < 0d0) lref(II) = -ind
end do
X(pp) = AtB(pp) / X(pp)
do II=1,N_det_ref
if(lref(II) > 0) then
rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
else if(lref(II) < 0) then
rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
end if
end do
end do end do
X(pp) = AtB(pp) / X(pp)
do II=1,N_det_ref
if(lref(II) > 0) then
rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
else if(lref(II) < 0) then
rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
end if
end do
end do
end do end do
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
x_new = x x_new = x
double precision :: factor, resold double precision :: factor, resold
factor = 1.d0 factor = 1.d0
resold = huge(1.d0) resold = huge(1.d0)
do k=0,100000 do k=0,100000
@ -882,10 +882,10 @@ END_PROVIDER
!$OMP END PARALLEL !$OMP END PARALLEL
res = 0.d0 res = 0.d0
if (res < resold) then if (res < resold) then
do a_coll=1,nactive ! nex do a_coll=1,nactive ! nex
a_col = active_pp_idx(a_coll) a_col = active_pp_idx(a_coll)
do j=1,N_det_non_ref do j=1,N_det_non_ref
i = A_ind(j,a_coll) i = A_ind(j,a_coll)
@ -894,60 +894,172 @@ END_PROVIDER
enddo enddo
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col)) res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
X(a_col) = X_new(a_col) X(a_col) = X_new(a_col)
end do end do
factor = 1.d0 factor = 1.d0
else else
factor = -factor * 0.5d0 factor = -factor * 0.5d0
endif endif
resold = res resold = res
if(mod(k, 5) == 0) then if(mod(k, 100) == 0) then
print *, "res ", k, res print *, "res ", k, res
end if end if
if(res < 1d-12) exit if(res < 1d-9) exit
end do end do
norm = 0.d0 norm = 0.d0
do i=1,N_det_non_ref do i=1,N_det_non_ref
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s) norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
enddo enddo
! Norm now contains the norm of A.X ! Norm now contains the norm of A.X
do i=1,N_det_ref do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo enddo
! Norm now contains the norm of Psi + A.X ! Norm now contains the norm of Psi + A.X
print *, k, "res : ", res, "norm : ", sqrt(norm) print *, k, "res : ", res, "norm : ", sqrt(norm)
!dIj_unique(:size(X), s) = X(:) !---------------
! double precision :: e_0, overlap
! double precision, allocatable :: u_0(:)
! integer(bit_kind), allocatable :: keys_tmp(:,:,:)
! allocate (u_0(N_det), keys_tmp(N_int,2,N_det) )
! k=0
! overlap = 0.d0
! do i=1,N_det_ref
! k = k+1
! u_0(k) = psi_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_ref(:,:,i)
! overlap += u_0(k)*psi_ref_coef(i,1)
! enddo
! norm = 0.d0
! do i=1,N_det_non_ref
! k = k+1
! u_0(k) = psi_non_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |Psi_CASSD> : ', e_0 + nuclear_repulsion, overlap
!
! k=0
! overlap = 0.d0
! do i=1,N_det_ref
! k = k+1
! u_0(k) = psi_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_ref(:,:,i)
! overlap += u_0(k)*psi_ref_coef(i,1)
! enddo
! norm = 0.d0
! do i=1,N_det_non_ref
! k = k+1
! ! f is such that f.\tilde{c_i} = c_i
! f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
!
! ! Avoid numerical instabilities
! f = min(f,2.d0)
! f = max(f,-2.d0)
!
! f = 1.d0
!
! u_0(k) = rho_mrcc(i,1)*f
! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
! norm += u_0(k)**2
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> : ', e_0 + nuclear_repulsion, overlap
!
! f = 1.d0/norm
! norm = 1.d0
! do i=1,N_det_ref
! norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
! enddo
! f = dsqrt(f*norm)
! overlap = norm
! do i=1,N_det_non_ref
! u_0(k) = rho_mrcc(i,1)*f
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> (normalized) : ', e_0 + nuclear_repulsion, overlap
!
! k=0
! overlap = 0.d0
! do i=1,N_det_ref
! k = k+1
! u_0(k) = psi_ref_coef(i,1)
! keys_tmp(:,:,k) = psi_ref(:,:,i)
! overlap += u_0(k)*psi_ref_coef(i,1)
! enddo
! norm = 0.d0
! do i=1,N_det_non_ref
! k = k+1
! ! f is such that f.\tilde{c_i} = c_i
! f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
!
! ! Avoid numerical instabilities
! f = min(f,2.d0)
! f = max(f,-2.d0)
!
! u_0(k) = rho_mrcc(i,1)*f
! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
! norm += u_0(k)**2
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> (mu_i): ', e_0 + nuclear_repulsion, overlap
!
! f = 1.d0/norm
! norm = 1.d0
! do i=1,N_det_ref
! norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
! enddo
! overlap = norm
! f = dsqrt(f*norm)
! do i=1,N_det_non_ref
! u_0(k) = rho_mrcc(i,1)*f
! overlap += u_0(k)*psi_non_ref_coef(i,1)
! enddo
!
! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
! print *, 'Energy of |(1+T)Psi_0> (normalized mu_i) : ', e_0 + nuclear_repulsion, overlap
!
! deallocate(u_0, keys_tmp)
!
!---------------
norm = 0.d0 norm = 0.d0
double precision :: f double precision :: f
do i=1,N_det_non_ref do i=1,N_det_non_ref
if (rho_mrcc(i,s) == 0.d0) then if (rho_mrcc(i,s) == 0.d0) then
rho_mrcc(i,s) = 1.d-32 rho_mrcc(i,s) = 1.d-32
endif endif
! f is such that f.\tilde{c_i} = c_i ! f is such that f.\tilde{c_i} = c_i
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s) f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
! Avoid numerical instabilities ! Avoid numerical instabilities
f = min(f,2.d0) f = min(f,2.d0)
f = max(f,-2.d0) f = max(f,-2.d0)
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s) norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
rho_mrcc(i,s) = f rho_mrcc(i,s) = f
enddo enddo
! norm now contains the norm of |T.Psi_0> ! norm now contains the norm of |T.Psi_0>
! rho_mrcc now contains the f factors ! rho_mrcc now contains the f factors
f = 1.d0/norm f = 1.d0/norm
! f now contains 1/ <T.Psi_0|T.Psi_0> ! f now contains 1/ <T.Psi_0|T.Psi_0>
norm = 1.d0 norm = 1.d0
do i=1,N_det_ref do i=1,N_det_ref
norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s) norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
@ -955,22 +1067,23 @@ END_PROVIDER
! norm now contains <Psi_SD|Psi_SD> ! norm now contains <Psi_SD|Psi_SD>
f = dsqrt(f*norm) f = dsqrt(f*norm)
! f normalises T.Psi_0 such that (1+T)|Psi> is normalized ! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
norm = norm*f norm = norm*f
print *, 'norm of |T Psi_0> = ', dsqrt(norm) print *, 'norm of |T Psi_0> = ', dsqrt(norm)
do i=1,N_det_ref do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo enddo
do i=1,N_det_non_ref do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc(i,s) * f rho_mrcc(i,s) = rho_mrcc(i,s) * f
enddo enddo
! rho_mrcc now contains the product of the scaling factors and the ! rho_mrcc now contains the product of the scaling factors and the
! normalization constant ! normalization constant
dIj_unique(:size(X), s) = X(:) dIj_unique(:size(X), s) = X(:)
end do end do
END_PROVIDER END_PROVIDER

2
plugins/mrcepa0/EZFIO.cfg
View File

@ -23,7 +23,7 @@ interface: ezfio
type: Threshold type: Threshold
doc: Threshold on the convergence of the dressed CI energy doc: Threshold on the convergence of the dressed CI energy
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-4 default: 5.e-5
[n_it_max_dressed_ci] [n_it_max_dressed_ci]
type: Strictly_positive_int type: Strictly_positive_int

37
plugins/mrcepa0/dressing.irp.f
View File

@ -299,7 +299,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
delta_ii_(i_state,i_I) = 0.d0 delta_ii_(i_state,i_I) = 0.d0
do l_sd=1,idx_alpha(0) do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd) k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd) delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
enddo enddo
endif endif
enddo enddo
@ -554,7 +554,7 @@ END_PROVIDER
do k=1,N_det_non_ref 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,j), psi_non_ref(1,1,k),N_int,Hjk)
call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), 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 * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k) delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int) !print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
@ -647,7 +647,7 @@ end function
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref) integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
logical :: ok 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 :: 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, HIIi, HJk, wall double precision :: contrib, contrib2, HIIi, HJk, wall
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2) integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
integer(bit_kind),allocatable :: sortRef(:,:,:) integer(bit_kind),allocatable :: sortRef(:,:,:)
@ -677,7 +677,7 @@ end function
delta_mrcepa0_ij(:,:,:) = 0d0 delta_mrcepa0_ij(:,:,:) = 0d0
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) & !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib) & !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2) &
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) & !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) & !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij) !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
@ -720,16 +720,18 @@ end function
!$OMP ATOMIC !$OMP ATOMIC
notf = notf+1 notf = notf+1
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk) ! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
!contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
!$OMP ATOMIC
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
!$OMP ATOMIC !$OMP ATOMIC
delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state) delta_mrcepa0_ii(J,i_state) -= contrib2
else
contrib = contrib * 0.5d0
end if end if
!$OMP ATOMIC
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
end do kloop end do kloop
end do end do
@ -753,7 +755,7 @@ END_PROVIDER
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_ integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
logical :: ok logical :: ok
double precision :: phase_Ji, phase_Ik, phase_Ii double precision :: phase_Ji, phase_Ik, phase_Ii
double precision :: contrib, delta_IJk, HJk, HIk, HIl double precision :: contrib, contrib2, delta_IJk, HJk, HIk, HIl
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii 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(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
integer, allocatable :: idx_sorted_bit(:) integer, allocatable :: idx_sorted_bit(:)
@ -778,7 +780,7 @@ END_PROVIDER
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) & !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
!$OMP private(i, J, k, degree, degree2, l, deg, ni) & !$OMP private(i, J, k, degree, degree2, l, deg, ni) &
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) & !$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) & !$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
!$OMP private(det_tmp, det_tmp2, II, blok) & !$OMP private(det_tmp, det_tmp2, II, blok) &
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) & !$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb) !$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
@ -827,13 +829,16 @@ END_PROVIDER
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k) 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) call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(ok) cycle if(ok) cycle
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l) contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
!$OMP ATOMIC
delta_sub_ii(II,i_state) -= contrib2
else
contrib = contrib * 0.5d0
endif
!$OMP ATOMIC !$OMP ATOMIC
delta_sub_ij(II, i, i_state) += contrib delta_sub_ij(II, i, i_state) += contrib
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
!$OMP ATOMIC
delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
endif
end do end do
end do end do
end do end do