LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-22 10:47:33 +02:00
Code Issues Releases Wiki Activity

Merge branch 'master' into develop

Browse Source
This commit is contained in:
Anthony Scemama 2016-10-28 22:49:06 +02:00
commit 76b6bfd6a7
22 changed files with 694 additions and 571 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
configure vendored
View File

@ -487,7 +487,6 @@ def create_ninja_and_rc(l_installed):
l_rc = [
'export QP_ROOT={0}'.format(QP_ROOT),
'#export QP_NIC=ib0 # Choose the correct network inuterface',
'export QP_EZFIO={0}'.format(path_ezfio.replace(QP_ROOT,"${QP_ROOT}")),
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
@ -498,6 +497,10 @@ def create_ninja_and_rc(l_installed):
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
'',
'# Choose the correct network interface',
'# export QP_NIC=ib0',
'# export QP_NIC=eth0',
""
]

2
ocaml/Address.ml
View File

@ -42,7 +42,7 @@ end = struct
assert (String.is_prefix ~prefix:"inproc://" x);
x
let create name =
Printf.sprintf "ipc://%s" name
Printf.sprintf "inproc://%s" name
let to_string x = x
end

4
ocaml/Progress_bar.ml
View File

@ -14,13 +14,13 @@ type t =
let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title =
{ title ; start_value ; end_value ; bar_length ; cur_value=start_value ;
init_time= Time.now () ; dirty = true ; next = Time.now () }
init_time= Time.now () ; dirty = false ; next = Time.now () }
let update ~cur_value bar =
{ bar with cur_value ; dirty=true }
let increment_end bar =
{ bar with end_value=(bar.end_value +. 1.) ; dirty=true }
{ bar with end_value=(bar.end_value +. 1.) ; dirty=false }
let increment_cur bar =
{ bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }

4
ocaml/TaskServer.ml
View File

@ -678,9 +678,9 @@ let run ~port =
(** Debug input *)
Printf.sprintf "q:%d r:%d n:%d : %s\n%!"
(Queuing_system.number_of_queued program_state.queue)
(Queuing_system.number_of_queued program_state.queue)
(Queuing_system.number_of_running program_state.queue)
(Queuing_system.number_of_tasks program_state.queue)
(Queuing_system.number_of_tasks program_state.queue)
(Message.to_string message)
|> debug;

2
plugins/MRCC_Utils/mrcc_dress.irp.f
View File

@ -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
do l_sd=1,idx_alpha(0)
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
endif
enddo

636
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -616,219 +616,429 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, N_states) ]
&BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ]
implicit none
logical :: ok
integer :: i, j, k, s, II, pp, hh, ind, wk, nex, a_col, at_row
integer, external :: searchDet, unsortedSearchDet
integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
integer :: N, INFO, AtA_size, r1, r2
double precision , allocatable :: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
double precision :: t, norm, cx, res
integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
double precision :: phase
nex = hh_shortcut(hh_shortcut(0)+1)-1
print *, "TI", nex, N_det_non_ref
allocate(A_ind(0:N_det_ref+1, nex), A_val(N_det_ref+1, nex))
allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
allocate(x(nex), AtB(nex))
allocate(N_col(nex), col_shortcut(nex))
allocate(x_new(nex))
do s = 1, N_states
A_val = 0d0
A_ind = 0
AtA_ind = 0
AtA_val = 0d0
x = 0d0
A_val_mwen = 0d0
N_col = 0
col_shortcut = 0
!$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
!$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)&
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk)
allocate(lref(N_det_non_ref))
!$OMP DO schedule(static,10)
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
lref = 0
do II = 1, N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind /= -1) then
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
if (phase > 0.d0) then
lref(psi_non_ref_sorted_idx(ind)) = II
else
lref(psi_non_ref_sorted_idx(ind)) = -II
endif
end if
end do
wk = 0
do i=1, N_det_non_ref
if(lref(i) > 0) then
wk += 1
A_val(wk, pp) = psi_ref_coef(lref(i), s)
A_ind(wk, pp) = i
else if(lref(i) < 0) then
wk += 1
A_val(wk, pp) = -psi_ref_coef(-lref(i), s)
A_ind(wk, pp) = i
end if
end do
A_ind(0,pp) = wk
end do
end do
!$OMP END DO
deallocate(lref)
!$OMP END PARALLEL
print *, 'Done building A_val, A_ind'
AtB = 0d0
AtA_size = 0
col_shortcut = 0
N_col = 0
!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)&
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
allocate(A_val_mwen(nex), A_ind_mwen(nex))
A_ind_mwen = 0
!$OMP DO schedule(dynamic, 100)
do at_row = 1, nex
wk = 0
if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex
do i=1,A_ind(0,at_row)
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), s) * A_val(i, at_row)
end do
implicit none
logical :: ok
integer :: i, j, k, s, II, pp, ppp, hh, ind, wk, nex, a_col, at_row
integer, external :: searchDet, unsortedSearchDet
integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
integer :: N, INFO, AtA_size, r1, r2
double precision , allocatable :: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
double precision :: t, norm, cx, res
integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
double precision :: phase
integer, allocatable :: pathTo(:), active_hh_idx(:), active_pp_idx(:)
logical, allocatable :: active(:)
double precision, allocatable :: rho_mrcc_init(:,:)
integer :: nactive
nex = hh_shortcut(hh_shortcut(0)+1)-1
print *, "TI", nex, N_det_non_ref
allocate(pathTo(N_det_non_ref), active(nex))
allocate(active_pp_idx(nex), active_hh_idx(nex))
allocate(rho_mrcc_init(N_det_non_ref, N_states))
pathTo = 0
active = .false.
nactive = 0
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
do II = 1, N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind == -1) cycle
ind = psi_non_ref_sorted_idx(ind)
if(pathTo(ind) == 0) then
pathTo(ind) = pp
else
active(pp) = .true.
active(pathTo(ind)) = .true.
end if
end do
end do
end do
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
if(active(pp)) then
nactive = nactive + 1
active_hh_idx(nactive) = hh
active_pp_idx(nactive) = pp
end if
end do
end do
print *, nactive, "inact/", size(active)
allocate(A_ind(0:N_det_ref+1, nactive), A_val(N_det_ref+1, nactive))
allocate(AtA_ind(N_det_ref * nactive), AtA_val(N_det_ref * nactive))
allocate(x(nex), AtB(nex))
allocate(N_col(nactive), col_shortcut(nactive))
allocate(x_new(nex))
do a_col = 1, nex
t = 0d0
r1 = 1
r2 = 1
do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
r2 = r2+1
else if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
r1 = r1+1
else
t = t - A_val(r1, at_row) * A_val(r2, a_col)
r1 = r1+1
r2 = r2+1
end if
end do
if(a_col == at_row) then
t = t + 1.d0
end if
if(t /= 0.d0) then
wk += 1
A_ind_mwen(wk) = a_col
A_val_mwen(wk) = t
end if
end do
if(wk /= 0) then
!$OMP CRITICAL
col_shortcut(at_row) = AtA_size+1
N_col(at_row) = wk
if (AtA_size+wk > size(AtA_ind,1)) then
print *, AtA_size+wk , size(AtA_ind,1)
stop 'too small'
endif
do i=1,wk
do s=1, N_states
A_val = 0d0
A_ind = 0
AtA_ind = 0
AtB = 0d0
AtA_val = 0d0
x = 0d0
N_col = 0
col_shortcut = 0
!$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(active, active_hh_idx, active_pp_idx, nactive) &
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh)
allocate(lref(N_det_non_ref))
!$OMP DO schedule(static,10)
do ppp=1,nactive
pp = active_pp_idx(ppp)
hh = active_hh_idx(ppp)
lref = 0
do II = 1, N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind /= -1) then
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
if (phase > 0.d0) then
lref(psi_non_ref_sorted_idx(ind)) = II
else
lref(psi_non_ref_sorted_idx(ind)) = -II
endif
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
!$OMP END DO
deallocate(lref)
!$OMP END PARALLEL
print *, 'Done building A_val, A_ind'
AtA_size = 0
col_shortcut = 0
N_col = 0
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 private(at_row, a_col, t, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s, nactive, active_pp_idx)
allocate(A_val_mwen(nex), A_ind_mwen(nex))
!$OMP DO schedule(dynamic, 100)
do at_roww = 1, nactive ! nex
at_row = active_pp_idx(at_roww)
wk = 0
if(mod(at_roww, 100) == 0) print *, "AtA", at_row, "/", nex
do i=1,A_ind(0,at_roww)
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)
end do
do a_coll = 1, nactive
a_col = active_pp_idx(a_coll)
t = 0d0
r1 = 1
r2 = 1
do while ((A_ind(r1, at_roww) /= 0).and.(A_ind(r2, a_coll) /= 0))
if(A_ind(r1, at_roww) > A_ind(r2, a_coll)) then
r2 = r2+1
else if(A_ind(r1, at_roww) < A_ind(r2, a_coll)) then
r1 = r1+1
else
t = t - A_val(r1, at_roww) * A_val(r2, a_coll)
r1 = r1+1
r2 = r2+1
end if
end do
if(a_col == at_row) then
t = t + 1.d0
end if
if(t /= 0.d0) then
wk += 1
A_ind_mwen(wk) = a_col
A_val_mwen(wk) = t
end if
end do
if(wk /= 0) then
!$OMP CRITICAL
col_shortcut(at_roww) = AtA_size+1
N_col(at_roww) = wk
if (AtA_size+wk > size(AtA_ind,1)) then
print *, AtA_size+wk , size(AtA_ind,1)
stop 'too small'
endif
do i=1,wk
AtA_ind(AtA_size+i) = A_ind_mwen(i)
AtA_val(AtA_size+i) = A_val_mwen(i)
enddo
AtA_size += wk
!$OMP END CRITICAL
end if
end do
!$OMP END DO NOWAIT
deallocate (A_ind_mwen, A_val_mwen)
!$OMP END PARALLEL
if(AtA_size > size(AtA_val)) stop "SIZA"
print *, "ATA SIZE", ata_size
do i=1,nex
x(i) = AtB(i)
enddo
double precision :: factor, resold
factor = 1.d0
resold = huge(1.d0)
do k=0,100000
!$OMP PARALLEL default(shared) private(cx, i, j, a_col)
!$OMP DO
do i=1,N_det_non_ref
rho_mrcc(i,s) = 0.d0
enddo
!$OMP END DO
!$OMP DO
do a_col = 1, nex
cx = 0d0
do i=col_shortcut(a_col), col_shortcut(a_col) + N_col(a_col) - 1
cx = cx + x(AtA_ind(i)) * AtA_val(i)
end do
x_new(a_col) = AtB(a_col) + cx * factor
end do
!$OMP END DO
!$OMP END PARALLEL
res = 0.d0
do a_col=1,nex
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
end do
if (res < resold) then
do a_col=1,nex
do j=1,N_det_non_ref
i = A_ind(j,a_col)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_col) * X_new(a_col)
enddo
X(a_col) = X_new(a_col)
end do
! factor = 1.d0
else
factor = -factor * 0.5d0
endif
resold = res
if(mod(k, 100) == 0) then
print *, "res", k, res
end if
if(res < 1d-8) exit
end do
! rho_mrcc now contains A.X
norm = 0.d0
do i=1,N_det_non_ref
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
enddo
! Norm now contains the norm of A.X
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
! Norm now contains the norm of Psi + A.X
print *, k, "res : ", res, "norm : ", sqrt(norm)
dIj_unique(:size(X), s) = X(:)
enddo
AtA_size += wk
!$OMP END CRITICAL
end if
end do
!$OMP END DO NOWAIT
deallocate (A_ind_mwen, A_val_mwen)
!$OMP END PARALLEL
print *, "ATA SIZE", ata_size
x = 0d0
do a_coll = 1, nactive
a_col = active_pp_idx(a_coll)
X(a_col) = AtB(a_col)
end do
rho_mrcc_init = 0d0
allocate(lref(N_det_ref))
!$OMP PARALLEL DO default(shared) schedule(static, 1) &
!$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
if(active(pp)) cycle
lref = 0
do II=1,N_det_ref
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind == -1) cycle
ind = psi_non_ref_sorted_idx(ind)
call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
X(pp) += psi_ref_coef(II,s)**2
AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
lref(II) = ind
if(phase < 0d0) lref(II) = -ind
end do
X(pp) = AtB(pp) / X(pp)
do II=1,N_det_ref
if(lref(II) > 0) then
rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
else if(lref(II) < 0) then
rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
end if
end do
end do
end do
!$OMP END PARALLEL DO
x_new = x
double precision :: factor, resold
factor = 1.d0
resold = huge(1.d0)
do k=0,100000
!$OMP PARALLEL default(shared) private(cx, i, j, a_col, a_coll)
!$OMP DO
do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc_init(i,s) ! 0d0
enddo
!$OMP END DO
!$OMP DO
do a_coll = 1, nactive !: nex
a_col = active_pp_idx(a_coll)
cx = 0d0
do i=col_shortcut(a_coll), col_shortcut(a_coll) + N_col(a_coll) - 1
cx = cx + x(AtA_ind(i)) * AtA_val(i)
end do
x_new(a_col) = AtB(a_col) + cx * factor
end do
!$OMP END DO
!$OMP END PARALLEL
res = 0.d0
if (res < resold) then
do a_coll=1,nactive ! nex
a_col = active_pp_idx(a_coll)
do j=1,N_det_non_ref
i = A_ind(j,a_coll)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_coll) * X_new(a_col)
enddo
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
X(a_col) = X_new(a_col)
end do
factor = 1.d0
else
factor = -factor * 0.5d0
endif
resold = res
if(mod(k, 100) == 0) then
print *, "res ", k, res
end if
if(res < 1d-9) exit
end do
norm = 0.d0
do i=1,N_det_non_ref
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
enddo
! Norm now contains the norm of A.X
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
! Norm now contains the norm of Psi + A.X
print *, k, "res : ", res, "norm : ", sqrt(norm)
!---------------
! 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
double precision :: f
double precision :: f
do i=1,N_det_non_ref
if (rho_mrcc(i,s) == 0.d0) then
rho_mrcc(i,s) = 1.d-32
@ -870,12 +1080,15 @@ END_PROVIDER
enddo
! rho_mrcc now contains the product of the scaling factors and the
! normalization constant
dIj_unique(:size(X), s) = X(:)
end do
end do
END_PROVIDER
BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
integer :: s,i,j
double precision, external :: get_dij_index
@ -1141,3 +1354,6 @@ subroutine apply_particle_local(det, exc, res, ok, Nint)
ok = .true.
end subroutine

2
plugins/loc_cele/loc_cele.irp.f
View File

@ -451,7 +451,7 @@
enddo !big loop over symmetry
10 format (4E18.12)
10 format (4E19.12)
! Now we copyt the newcmo into the mo_coef

2
plugins/mrcepa0/EZFIO.cfg
View File

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

36
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
do l_sd=1,idx_alpha(0)
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
endif
enddo
@ -554,7 +554,6 @@ END_PROVIDER
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_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)
!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 +646,7 @@ end function
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
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, HIIi, HJk, wall
double precision :: contrib, contrib2, HIIi, HJk, wall
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),allocatable :: sortRef(:,:,:)
@ -677,7 +676,7 @@ end function
delta_mrcepa0_ij(:,:,:) = 0d0
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
!$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) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
@ -720,16 +719,18 @@ end function
!$OMP ATOMIC
notf = notf+1
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
!contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
!$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
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
!$OMP ATOMIC
delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
delta_mrcepa0_ii(J,i_state) -= contrib2
else
contrib = contrib * 0.5d0
end if
!$OMP ATOMIC
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
end do kloop
end do
@ -753,7 +754,7 @@ END_PROVIDER
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
double precision :: contrib, contrib2, 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(:)
@ -778,7 +779,7 @@ END_PROVIDER
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
!$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) &
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
@ -827,13 +828,16 @@ END_PROVIDER
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)
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
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

2
plugins/mrcepa0/mrcepa0_general.irp.f
View File

@ -28,7 +28,7 @@ subroutine run(N_st,energy)
enddo
SOFT_TOUCH psi_coef ci_energy_dressed
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
call save_wavefunction
energy(:) = ci_energy_dressed(:)
else

4
src/Davidson/davidson_parallel.irp.f
View File

@ -501,7 +501,7 @@ subroutine davidson_miniserver_end()
integer rc
character*(64) buf
address = trim(qp_run_address_tcp)//':11223'
address = trim(qp_run_address)//':11223'
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(requester,address)
@ -520,7 +520,7 @@ subroutine davidson_miniserver_get()
character*(20) buffer
integer rc
address = trim(qp_run_address_tcp)//':11223'
address = trim(qp_run_address)//':11223'
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(requester,address)

191
src/Davidson/diagonalization_hs2.irp.f
View File

@ -22,7 +22,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, iunit
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st), s2_out(N_st)
double precision, intent(out) :: energies(N_st), s2_out(N_st_diag)
double precision, allocatable :: H_jj(:), S2_jj(:)
double precision :: diag_h_mat_elem
@ -95,11 +95,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
double precision :: u_dot_v, u_dot_u
integer, allocatable :: kl_pairs(:,:)
integer :: k_pairs, kl
integer :: iter2
double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:)
double precision, allocatable :: W(:,:), U(:,:), S(:,:)
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
double precision :: diag_h_mat_elem
@ -107,12 +106,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
character*(16384) :: write_buffer
double precision :: to_print(3,N_st)
double precision :: cpu, wall
integer :: shift, shift2
integer :: shift, shift2, itermax
include 'constants.include.F'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
if (N_st_diag > sze) then
stop 'error in Davidson : N_st_diag > sze'
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
stop -1
endif
PROVIDE nuclear_repulsion
@ -147,28 +148,26 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
integer, external :: align_double
sze_8 = align_double(sze)
itermax = min(davidson_sze_max, sze/N_st_diag)
allocate( &
kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
W(sze_8,N_st_diag*davidson_sze_max), &
U(sze_8,N_st_diag*davidson_sze_max), &
R(sze_8,N_st_diag), &
S(sze_8,N_st_diag*davidson_sze_max), &
h(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
y(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
s_(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
s_tmp(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
W(sze_8,N_st_diag*itermax), &
U(sze_8,N_st_diag*itermax), &
S(sze_8,N_st_diag*itermax), &
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), &
c(N_st_diag*davidson_sze_max), &
s2(N_st_diag*davidson_sze_max), &
lambda(N_st_diag*davidson_sze_max))
c(N_st_diag*itermax), &
s2(N_st_diag*itermax), &
lambda(N_st_diag*itermax))
h = 0.d0
s_ = 0.d0
s_tmp = 0.d0
c = 0.d0
U = 0.d0
W = 0.d0
S = 0.d0
R = 0.d0
y = 0.d0
@ -183,25 +182,25 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
converged = .False.
do k=1,N_st
call normalize(u_in(1,k),sze)
enddo
do k=N_st+1,N_st_diag
double precision :: r1, r2
do k=N_st+1,N_st_diag-2,2
do i=1,sze
double precision :: r1, r2
call random_number(r1)
call random_number(r2)
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
u_in(i,k+1) = r1*dsin(r2)
enddo
enddo
do k=N_st_diag-1,N_st_diag
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2)
enddo
! Gram-Schmidt
! ------------
call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
u_in(1,k),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
c,1,1.d0,u_in(1,k),1)
call normalize(u_in(1,k),sze)
enddo
@ -213,11 +212,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
enddo
enddo
do iter=1,davidson_sze_max-1
do iter=1,itermax-1
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
call ortho_qr(U,size(U,1),sze,shift2)
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------------
@ -229,20 +229,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
! do l=1,N_st_diag
! do k=1,N_st_diag
! do iter2=1,iter-1
! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
! h(k,iter,l,iter2) = h(k,iter2,l,iter)
! enddo
! enddo
! do k=1,l
! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
! h(l,iter,k,iter) = h(k,iter,l,iter)
! enddo
! enddo
call dgemm('T','N', shift2, N_st_diag, sze, &
1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
0.d0, h(1,shift+1), size(h,1))
@ -295,22 +281,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
! do k=1,N_st_diag
! do i=1,sze
! U(i,shift2+k) = 0.d0
! W(i,shift2+k) = 0.d0
! S(i,shift2+k) = 0.d0
! enddo
! do l=1,N_st_diag*iter
! do i=1,sze
! U(i,shift2+k) = U(i,shift2+k) + U(i,l)*y(l,k)
! W(i,shift2+k) = W(i,shift2+k) + W(i,l)*y(l,k)
! S(i,shift2+k) = S(i,shift2+k) + S(i,l)*y(l,k)
! enddo
! enddo
! enddo
!
!
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
call dgemm('N','N', sze, N_st_diag, shift2, &
@ -318,83 +288,39 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
call dgemm('N','N', sze, N_st_diag, shift2, &
1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
! Compute residual vector
! -----------------------
! Compute residual vector and davidson step
! -----------------------------------------
! do k=1,N_st_diag
! print *, s2(k)
! s2(k) = u_dot_v(U(1,shift2+k), S(1,shift2+k), sze) + S_z2_Sz
! print *, s2(k)
! print *, ''
! pause
! enddo
do k=1,N_st_diag
do i=1,sze
R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(R(1,k),sze)
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = s2(k)
to_print(3,k) = residual_norm(k)
if (residual_norm(k) > 1.e9) then
stop 'Davidson failed'
endif
endif
enddo
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(:,1:N_st)
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A30))') iter, to_print(:,1:N_st), ''
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
do k=1,N_st
if (residual_norm(k) > 1.e4) then
print *, ''
stop 'Davidson failed'
endif
enddo
if (converged) then
exit
endif
! Davidson step
! -------------
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
enddo
enddo
! Gram-Schmidt
! ------------
do k=1,N_st_diag
! do l=1,N_st_diag*iter
! c(1) = u_dot_v(U(1,shift2+k),U(1,l),sze)
! do i=1,sze
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,l)
! enddo
! enddo
!
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
U(1,shift2+k),1,0.d0,c,1)
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
c,1,1.d0,U(1,shift2+k),1)
!
! do l=1,k-1
! c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),sze)
! do i=1,sze
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,shift2+l)
! enddo
! enddo
!
call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
U(1,shift2+k),1,0.d0,c,1)
call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1), &
c,1,1.d0,U(1,shift2+k),1)
call normalize( U(1,shift2+k), sze )
enddo
enddo
if (.not.converged) then
iter = davidson_sze_max-1
iter = itermax-1
endif
! Re-contract to u_in
@ -404,20 +330,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
energies(k) = lambda(k)
enddo
! do k=1,N_st_diag
! do i=1,sze
! do l=1,iter*N_st_diag
! u_in(i,k) += U(i,l)*y(l,k)
! enddo
! enddo
! enddo
! enddo
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
enddo
do k=1,N_st_diag
S2_jj(k) = s2(k)
enddo
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ =========== ==========='
@ -427,10 +347,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
call write_time(iunit)
deallocate ( &
kl_pairs, &
W, residual_norm, &
U, &
R, c, S, &
c, S, &
h, &
y, s_, s_tmp, &
lambda &

2
src/Davidson/u0Hu0.irp.f
View File

@ -252,7 +252,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
ave_workload = ave_workload/dble(shortcut(0,1))
do sh=shortcut(0,1),1,-1
do sh=1,shortcut(0,1),1
workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
do i=sh, shortcut(0,2), shortcut(0,1)
do j=i, min(i, shortcut(0,2))

2
src/Determinants/H_apply_zmq.template.f
View File

@ -35,7 +35,7 @@ subroutine $subroutine($params_main)
call zmq_put_psi(zmq_to_qp_run_socket,1,energy,size(energy))
do i_generator=N_det_generators,1,-1
do i_generator=1,N_det_generators
$skip
write(task,*) i_generator
call add_task_to_taskserver(zmq_to_qp_run_socket,task)

9
src/Determinants/connected_to_ref.irp.f
View File

@ -109,8 +109,6 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
continue
else
in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. &
(key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
@ -175,7 +173,6 @@ logical function is_connected_to(key,keys,Nint,Ndet)
do i=1,Ndet
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
!DEC$ LOOP COUNT MIN(3)
do l=2,Nint
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
popcnt(xor( key(l,2), keys(l,2,i)))
@ -231,7 +228,6 @@ logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
do i=1,Ndet
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
!DEC$ LOOP COUNT MIN(3)
do l=2,Nint
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
popcnt(xor( key(l,2), keys(l,2,i)))
@ -325,10 +321,12 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
do i=N_past-1,1,-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
!DEC$ LOOP COUNT MIN(3)
do l=2,Nint
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
popcnt(xor( key(l,2), keys(l,2,i)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 > 4) then
cycle
@ -429,7 +427,6 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
do i=N_past-1,1,-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
!DEC$ LOOP COUNT MIN(3)
do l=2,Nint
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
popcnt(xor( key(l,2), keys(l,2,i)))

2
src/Determinants/filter_connected.irp.f
View File

@ -300,7 +300,6 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
else
integer, save :: icount(4) = (/0,0,0,0/)
!DIR$ LOOP COUNT (1000)
outer: do i=1,sze
degree_x2 = 0
@ -318,7 +317,6 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
enddo
idx(l) = i
l = l+1
icount(3) = icount(3) + 1_8
enddo outer
endif

136
src/Determinants/slater_rules.irp.f
View File

@ -515,8 +515,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
@ -568,59 +566,27 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
hij = hij + mo_bielec_integral_mipi_anti(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2))
hij = hij + mo_bielec_integral_mipi(occ(k,2),m,p)
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1))
hij = hij + mo_bielec_integral_mipi(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
hij = hij + mo_bielec_integral_mipi_anti(occ(k,2),m,p)
enddo
endif
@ -651,8 +617,6 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
@ -704,59 +668,27 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
hij = hij + mo_bielec_integral_mipi_anti(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
hij = hij + mo_bielec_integral_mipi(occ(k,2),m,p)
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2))
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hij = hij + mipi(occ(k,1))
hij = hij + mo_bielec_integral_mipi(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
hij = hij + mo_bielec_integral_mipi_anti(occ(k,2),m,p)
enddo
endif
@ -787,8 +719,6 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase,phase_2
integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size)
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
ASSERT (Nint > 0)
@ -842,59 +772,26 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
has_mipi = .False.
if (exc(0,1,1) == 1) then
! Mono alpha
m = exc(1,1,1)
p = exc(1,2,1)
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
hdouble = hdouble + mo_bielec_integral_mipi_anti(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hdouble = hdouble + mipi(occ(k,1)) - miip(occ(k,1))
enddo
do k = 1, elec_beta_num
hdouble = hdouble + mipi(occ(k,2))
hdouble = hdouble + mo_bielec_integral_mipi(occ(k,2),m,p)
enddo
else
! Mono beta
m = exc(1,1,2)
p = exc(1,2,2)
do k = 1, elec_beta_num
i = occ(k,2)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
i = occ(k,1)
if (.not.has_mipi(i)) then
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
has_mipi(i) = .True.
endif
enddo
do k = 1, elec_alpha_num
hdouble = hdouble + mipi(occ(k,1))
hdouble = hdouble + mo_bielec_integral_mipi(occ(k,1),m,p)
enddo
do k = 1, elec_beta_num
hdouble = hdouble + mipi(occ(k,2)) - miip(occ(k,2))
hdouble = hdouble + mo_bielec_integral_mipi_anti(occ(k,2),m,p)
enddo
endif
@ -1320,7 +1217,6 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
d = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2)))
@ -1335,7 +1231,6 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
d = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
@ -1352,7 +1247,6 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
d = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
@ -1371,10 +1265,8 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
d = 0
!DIR$ LOOP COUNT MIN(4)
do m=1,Nint
d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
+ popcnt(xor( key1(m,2,i), key2(m,2)))

2
src/Integrals_Bielec/ao_bi_integrals.irp.f
View File

@ -368,7 +368,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
do l=1,ao_num
do l=ao_num,1,-1
write(task,*) "triangle ", l
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
enddo

86
src/Integrals_Bielec/map_integrals.irp.f
View File

@ -120,15 +120,16 @@ end
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_integrals_cache, (ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max) ]
BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
implicit none
BEGIN_DOC
! Cache of AO integrals for fast access
END_DOC
PROVIDE ao_bielec_integrals_in_map
integer :: i,j,k,l
integer :: i,j,k,l,ii
integer(key_kind) :: idx
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx)
real(integral_kind) :: integral
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral)
do l=ao_integrals_cache_min,ao_integrals_cache_max
do k=ao_integrals_cache_min,ao_integrals_cache_max
do j=ao_integrals_cache_min,ao_integrals_cache_max
@ -136,7 +137,12 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (ao_integrals_cache_min:a
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(ao_integrals_map,idx,ao_integrals_cache(i,j,k,l))
call map_get(ao_integrals_map,idx,integral)
ii = l-ao_integrals_cache_min
ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
ao_integrals_cache(ii) = integral
enddo
enddo
enddo
@ -155,30 +161,33 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
type(map_type), intent(inout) :: map
integer :: ii
real(integral_kind) :: tmp
PROVIDE ao_bielec_integrals_in_map
PROVIDE ao_bielec_integrals_in_map ao_integrals_cache ao_integrals_cache_min
!DIR$ FORCEINLINE
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
tmp = 0.d0
else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then
tmp = 0.d0
else
if ( (i >= ao_integrals_cache_min) .and. &
(j >= ao_integrals_cache_min) .and. &
(k >= ao_integrals_cache_min) .and. &
(l >= ao_integrals_cache_min) .and. &
(i <= ao_integrals_cache_max) .and. &
(j <= ao_integrals_cache_max) .and. &
(k <= ao_integrals_cache_max) .and. &
(l <= ao_integrals_cache_max) ) then
tmp = ao_integrals_cache(i,j,k,l)
else
ii = l-ao_integrals_cache_min
ii = ior(ii, k-ao_integrals_cache_min)
ii = ior(ii, j-ao_integrals_cache_min)
ii = ior(ii, i-ao_integrals_cache_min)
if (iand(ii, -64) /= 0) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
get_ao_bielec_integral = dble(tmp)
else
ii = l-ao_integrals_cache_min
ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
get_ao_bielec_integral = ao_integrals_cache(ii)
endif
endif
get_ao_bielec_integral = tmp
end
@ -324,20 +333,22 @@ end
! Min and max values of the MOs for which the integrals are in the cache
END_DOC
mo_integrals_cache_min = max(1,elec_alpha_num - 31)
mo_integrals_cache_max = min(mo_tot_num,elec_alpha_num + 32)
mo_integrals_cache_max = min(mo_tot_num,mo_integrals_cache_min+63)
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max) ]
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:64*64*64*64) ]
implicit none
BEGIN_DOC
! Cache of MO integrals for fast access
END_DOC
PROVIDE mo_bielec_integrals_in_map
integer :: i,j,k,l
integer :: ii
integer(key_kind) :: idx
real(integral_kind) :: integral
FREE ao_integrals_cache
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx)
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral)
do l=mo_integrals_cache_min,mo_integrals_cache_max
do k=mo_integrals_cache_min,mo_integrals_cache_max
do j=mo_integrals_cache_min,mo_integrals_cache_max
@ -345,7 +356,12 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (mo_integrals_cache_min:m
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,mo_integrals_cache(i,j,k,l))
call map_get(mo_integrals_map,idx,integral)
ii = l-mo_integrals_cache_min
ii = ior( ishft(ii,6), k-mo_integrals_cache_min)
ii = ior( ishft(ii,6), j-mo_integrals_cache_min)
ii = ior( ishft(ii,6), i-mo_integrals_cache_min)
mo_integrals_cache(ii) = integral
enddo
enddo
enddo
@ -354,6 +370,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (mo_integrals_cache_min:m
END_PROVIDER
double precision function get_mo_bielec_integral(i,j,k,l,map)
use map_module
implicit none
@ -362,24 +379,26 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
integer :: ii
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
if ( (i >= mo_integrals_cache_min) .and. &
(j >= mo_integrals_cache_min) .and. &
(k >= mo_integrals_cache_min) .and. &
(l >= mo_integrals_cache_min) .and. &
(i <= mo_integrals_cache_max) .and. &
(j <= mo_integrals_cache_max) .and. &
(k <= mo_integrals_cache_max) .and. &
(l <= mo_integrals_cache_max) ) then
get_mo_bielec_integral = mo_integrals_cache(i,j,k,l)
else
ii = l-mo_integrals_cache_min
ii = ior(ii, k-mo_integrals_cache_min)
ii = ior(ii, j-mo_integrals_cache_min)
ii = ior(ii, i-mo_integrals_cache_min)
if (iand(ii, -64) /= 0) then
!DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
get_mo_bielec_integral = dble(tmp)
else
ii = l-mo_integrals_cache_min
ii = ior( ishft(ii,6), k-mo_integrals_cache_min)
ii = ior( ishft(ii,6), j-mo_integrals_cache_min)
ii = ior( ishft(ii,6), i-mo_integrals_cache_min)
get_mo_bielec_integral = mo_integrals_cache(ii)
endif
end
@ -390,16 +409,15 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
! Returns one integral <ij|kl> in the MO basis
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
type(map_type), intent(inout) :: map
real(integral_kind) :: tmp
double precision, external :: get_mo_bielec_integral
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
double precision, external :: get_mo_bielec_integral
!DIR$ FORCEINLINE
get_mo_bielec_integral_schwartz = get_mo_bielec_integral(i,j,k,l,map)
else
tmp = 0.d0
get_mo_bielec_integral_schwartz = 0.d0
endif
end

25
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -467,6 +467,31 @@ END_PROVIDER
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_mipi, (mo_tot_num_align,mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_mipi_anti, (mo_tot_num_align,mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! <mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
END_DOC
integer :: m,i,p
double precision :: get_mo_bielec_integral
PROVIDE mo_bielec_integrals_in_map
mo_bielec_integral_mipi = 0.d0
mo_bielec_integral_mipi_anti = 0.d0
do p=1,mo_tot_num
do m=1,mo_tot_num
do i=1,mo_tot_num
mo_bielec_integral_mipi(i,m,p) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
mo_bielec_integral_mipi_anti(i,m,p) = mo_bielec_integral_mipi(i,m,p) - get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bielec_integral_schwartz,(mo_tot_num,mo_tot_num) ]

44
src/Utils/LinearAlgebra.irp.f
View File

@ -11,9 +11,9 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
integer, intent(in) :: LDA, LDU, LDVt, m, n
double precision, intent(in) :: A(LDA,n)
double precision, intent(out) :: U(LDU,n)
double precision, intent(out) :: U(LDU,m)
double precision,intent(out) :: Vt(LDVt,n)
double precision,intent(out) :: D(n)
double precision,intent(out) :: D(min(m,n))
double precision,allocatable :: work(:)
integer :: info, lwork, i, j, k
@ -24,13 +24,13 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
! Find optimal size for temp arrays
allocate(work(1))
lwork = -1
call dgesvd('A','A', n, n, A_tmp, LDA, &
call dgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
lwork = work(1)
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', n, n, A_tmp, LDA, &
call dgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
deallocate(work,A_tmp)
@ -125,6 +125,40 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
end
subroutine ortho_qr(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! n : Number of rows of A
!
! m : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n)
integer :: lwork, info
integer, allocatable :: jpvt(:)
double precision, allocatable :: tau(:), work(:)
allocate (jpvt(n), tau(n), work(1))
LWORK=-1
! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
LWORK=WORK(1)
deallocate(WORK)
allocate(WORK(LWORK))
! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
deallocate(WORK,jpvt,tau)
end
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
implicit none
BEGIN_DOC
@ -161,7 +195,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
allocate(U(ldc,n),Vt(lda,n),S_half(lda,n),D(n))
call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S_half,U,D,Vt,n,C,m) &

67
src/ZMQ/utils.irp.f
View File

@ -17,8 +17,6 @@ END_PROVIDER
BEGIN_PROVIDER [ character*(128), qp_run_address ]
&BEGIN_PROVIDER [ character*(128), qp_run_address_ipc ]
&BEGIN_PROVIDER [ character*(128), qp_run_address_tcp ]
&BEGIN_PROVIDER [ integer, zmq_port_start ]
use f77_zmq
implicit none
@ -36,22 +34,19 @@ END_PROVIDER
integer :: i
do i=len(buffer),1,-1
if ( buffer(i:i) == ':') then
qp_run_address_tcp = trim(buffer(1:i-1))
qp_run_address = trim(buffer(1:i-1))
read(buffer(i+1:), *) zmq_port_start
exit
endif
enddo
qp_run_address_ipc = 'ipc:///tmp/qp_run'
qp_run_address = qp_run_address_ipc
END_PROVIDER
BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_pair_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_push_tcp_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_push_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_tcp_address ]
use f77_zmq
implicit none
BEGIN_DOC
@ -59,12 +54,12 @@ END_PROVIDER
END_DOC
character*(8), external :: zmq_port
zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' '
zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' '
zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
zmq_socket_push_tcp_address = trim(qp_run_address_tcp)//':'//zmq_port(2)//' '
zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address
zmq_socket_sub_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
! /!\ Don't forget to change subroutine reset_zmq_addresses
END_PROVIDER
@ -77,13 +72,12 @@ subroutine reset_zmq_addresses
END_DOC
character*(8), external :: zmq_port
zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' '
zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' '
zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
zmq_socket_push_tcp_address = trim(qp_run_address_tcp)//':'//zmq_port(2)//' '
zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address
zmq_socket_sub_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
end
@ -111,7 +105,6 @@ subroutine switch_qp_run_to_master
exit
endif
enddo
qp_run_address_tcp = qp_run_address
call reset_zmq_addresses
end
@ -264,15 +257,39 @@ function new_zmq_pull_socket()
stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif
rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_tcp_address)
if (rc /= 0) then
print *, 'Unable to bind new_zmq_pull_socket (tcp)', zmq_socket_pull_tcp_address
stop
integer :: icount
icount = 10
do while (icount > 0)
rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_inproc_address)
if (rc /= 0) then
icount = icount-1
call sleep(3)
else
exit
endif
enddo
if (icount == 0) then
print *, 'Unable to bind new_zmq_pull_socket (inproc)', zmq_socket_pull_inproc_address
stop -1
endif
rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_inproc_address)
if (rc /= 0) then
stop 'Unable to bind new_zmq_pull_socket (inproc)'
icount = 10
do while (icount > 0)
rc = f77_zmq_bind(new_zmq_pull_socket, zmq_socket_pull_tcp_address)
if (rc /= 0) then
icount = icount-1
call sleep(3)
else
exit
endif
enddo
if (icount == 0) then
print *, 'Unable to bind new_zmq_pull_socket (tcp)', zmq_socket_pull_tcp_address
stop -1
endif
end
@ -374,7 +391,7 @@ function new_zmq_sub_socket()
stop 'Unable to subscribe new_zmq_sub_socket'
endif
rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_address)
rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_tcp_address)
if (rc /= 0) then
stop 'Unable to connect new_zmq_sub_socket'
endif