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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2021-04-13 14:35:07 +02:00
commit cfc94b2b5f
11 changed files with 314 additions and 168 deletions
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2
src/ao_two_e_ints/integrals_in_map_slave.irp.f
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@ -116,7 +116,7 @@ subroutine ao_two_e_integrals_in_map_slave(thread,iproc)
exit exit
endif endif
if (task_id == 0) exit if (task_id == 0) exit
read(task,*) j, l call sscanf_dd(task, j, l)
integer, external :: task_done_to_taskserver integer, external :: task_done_to_taskserver
call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then

2
src/cipsi/pt2_stoch_routines.irp.f
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@ -187,7 +187,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
stop 'Unable to put pt2_stoch_istate on ZMQ server' stop 'Unable to put pt2_stoch_istate on ZMQ server'
endif endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
stop 'Unable to put threshold_generators on ZMQ server' stop 'Unable to put threshold_generators on ZMQ server'
endif endif

2
src/cipsi/run_selection_slave.irp.f
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@ -52,7 +52,7 @@ subroutine run_selection_slave(thread,iproc,energy)
ctask = ctask - 1 ctask = ctask - 1
else else
integer :: i_generator, N, subset, bsize integer :: i_generator, N, subset, bsize
read(task,*) subset, i_generator, N call sscanf_ddd(task, subset, i_generator, N)
if(buf%N == 0) then if(buf%N == 0) then
! Only first time ! Only first time
call create_selection_buffer(N, N*2, buf) call create_selection_buffer(N, N*2, buf)

130
src/cipsi/selection.irp.f
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@ -8,27 +8,56 @@ subroutine get_mask_phase(det1, pm, Nint)
integer(bit_kind), intent(out) :: pm(Nint,2) integer(bit_kind), intent(out) :: pm(Nint,2)
integer(bit_kind) :: tmp1, tmp2 integer(bit_kind) :: tmp1, tmp2
integer :: i integer :: i
pm(1:Nint,1:2) = det1(1:Nint,1:2)
tmp1 = 0_8 tmp1 = 0_8
tmp2 = 0_8 tmp2 = 0_8
do i=1,Nint select case (Nint)
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 1))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 1)) BEGIN_TEMPLATE
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2)) case ($Nint)
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2)) do i=1,$Nint
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4)) pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4)) pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8)) pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8)) pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16)) pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16)) pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32)) pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32)) pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
pm(i,1) = ieor(pm(i,1), tmp1) pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
pm(i,2) = ieor(pm(i,2), tmp2) pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1) pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2) pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
end do pm(i,1) = ieor(pm(i,1), tmp1)
pm(i,2) = ieor(pm(i,2), tmp2)
if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
end do
SUBST [ Nint ]
1;;
2;;
3;;
4;;
END_TEMPLATE
case default
do i=1,Nint
pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
pm(i,1) = ieor(pm(i,1), tmp1)
pm(i,2) = ieor(pm(i,2), tmp2)
if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
end do
end select
end subroutine end subroutine
@ -445,11 +474,17 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
endif endif
do i=1,fullinteresting(0) do i=1,fullinteresting(0)
fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i)) do k=1,N_int
fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
enddo
enddo enddo
do i=1,interesting(0) do i=1,interesting(0)
minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i)) do k=1,N_int
minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
enddo
enddo enddo
do s2=s1,2 do s2=s1,2
@ -668,10 +703,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
w = 0d0 w = 0d0
! integer(bit_kind) :: occ(N_int,2), n
! call configuration_of_det(det,occ,N_int)
! call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
e_pert = 0.d0 e_pert = 0.d0
coef = 0.d0 coef = 0.d0
logical :: do_diag logical :: do_diag
@ -699,7 +730,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision :: eigvalues(N_states+1) double precision :: eigvalues(N_states+1)
double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2) double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
integer :: iwork(3+5*(N_states+1)), info, k ,n integer :: iwork(3+5*(N_states+1)), info, k
if (do_diag) then if (do_diag) then
double precision :: pt2_matrix(N_states+1,N_states+1) double precision :: pt2_matrix(N_states+1,N_states+1)
@ -765,36 +796,43 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case(5) case(5)
! Variance selection ! Variance selection
! w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate) if (h0_type == 'CFG') then
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
! do jstate=1,N_states / c0_weight(istate)
! if (istate == jstate) cycle else
! w = w + dabs(alpha_h_psi*mat(jstate,p1,p2)) * s_weight(istate,jstate) w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
! enddo endif
case(6) case(6)
! w = w - coef(istate) * coef(istate) * s_weight(istate,istate) if (h0_type == 'CFG') then
w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) &
! do jstate=1,N_states / c0_weight(istate)
! if (istate == jstate) cycle else
! w = w + dabs(coef(istate)*coef(jstate)) * s_weight(istate,jstate) w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
! enddo endif
case default case default
! Energy selection ! Energy selection
! w = w + e_pert(istate) * s_weight(istate,istate) if (h0_type == 'CFG') then
w = min(w, e_pert(istate) * s_weight(istate,istate)) w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
! do jstate=1,N_states else
! if (istate == jstate) cycle w = min(w, e_pert(istate) * s_weight(istate,istate))
! w = w + dabs(X(istate)*X(jstate)) * s_weight(istate,jstate) endif
! enddo
end select end select
end do end do
! w = dble(n) * w integer(bit_kind) :: occ(N_int,2), n
if (h0_type == 'CFG') then
do k=1,N_int
occ(k,1) = ieor(det(k,1),det(k,2))
occ(k,2) = iand(det(k,1),det(k,2))
enddo
call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
n = max(n,1)
w *= dble(n)
endif
if(w <= buf%mini) then if(w <= buf%mini) then
call add_to_selection_buffer(buf, det, w) call add_to_selection_buffer(buf, det, w)

6
src/davidson/davidson_parallel.irp.f
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@ -438,7 +438,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
ipos=1 ipos=1
do imin=1,N_det,tasksize do imin=1,N_det,tasksize
imax = min(N_det,imin-1+tasksize) imax = min(N_det,imin-1+tasksize)
if (imin==1) then if (imin<=N_det/2) then
istep = 2 istep = 2
else else
istep = 1 istep = 1
@ -505,7 +505,9 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
print *, irp_here, ': Failed in zmq_set_running' print *, irp_here, ': Failed in zmq_set_running'
endif endif
call omp_set_max_active_levels(4)
call omp_set_max_active_levels(5)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread) !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num() ithread = omp_get_thread_num()
if (ithread == 0 ) then if (ithread == 0 ) then

74
src/determinants/spindeterminants.irp.f
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@ -1075,19 +1075,17 @@ subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer,
integer :: i integer :: i
include 'utils/constants.include.F' include 'utils/constants.include.F'
integer :: degree integer :: degree
integer :: add_double(0:64) = (/ 0, 0, 0, 0, 1, (0, i=1,60) /)
integer :: add_single(0:64) = (/ 0, 0, 1, 0, 0, (0, i=1,60) /)
n_singles = 1 n_singles = 1
n_doubles = 1 n_doubles = 1
do i=1,size_buffer do i=1,size_buffer
degree = popcnt( xor( spindet, buffer(i) ) ) degree = popcnt( xor( spindet, buffer(i) ) )
if ( degree == 4 ) then doubles(n_doubles) = idx(i)
doubles(n_doubles) = idx(i) singles(n_singles) = idx(i)
n_doubles = n_doubles+1 n_doubles = n_doubles+add_double(degree)
else if ( degree == 2 ) then n_singles = n_singles+add_single(degree)
singles(n_singles) = idx(i)
n_singles = n_singles+1
endif
enddo enddo
n_singles = n_singles-1 n_singles = n_singles-1
n_doubles = n_doubles-1 n_doubles = n_doubles-1
@ -1113,15 +1111,14 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
integer :: i integer :: i
integer(bit_kind) :: v integer(bit_kind) :: v
integer :: degree integer :: degree
integer :: add_single(0:64) = (/ 0, 0, 1, 0, 0, (0, i=1,60) /)
include 'utils/constants.include.F' include 'utils/constants.include.F'
n_singles = 1 n_singles = 1
do i=1,size_buffer do i=1,size_buffer
degree = popcnt(xor( spindet, buffer(i) )) degree = popcnt(xor( spindet, buffer(i) ))
if (degree == 2) then singles(n_singles) = idx(i)
singles(n_singles) = idx(i) n_singles = n_singles+add_single(degree)
n_singles = n_singles+1
endif
enddo enddo
n_singles = n_singles-1 n_singles = n_singles-1
@ -1145,14 +1142,13 @@ subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_
integer :: i integer :: i
include 'utils/constants.include.F' include 'utils/constants.include.F'
integer :: degree integer :: degree
integer :: add_double(0:64) = (/ 0, 0, 0, 0, 1, (0, i=1,60) /)
n_doubles = 1 n_doubles = 1
do i=1,size_buffer do i=1,size_buffer
degree = popcnt(xor( spindet, buffer(i) )) degree = popcnt(xor( spindet, buffer(i) ))
if ( degree == 4 ) then doubles(n_doubles) = idx(i)
doubles(n_doubles) = idx(i) n_doubles = n_doubles+add_double(degree)
n_doubles = n_doubles+1
endif
enddo enddo
n_doubles = n_doubles-1 n_doubles = n_doubles-1
@ -1193,16 +1189,10 @@ subroutine get_all_spin_singles_and_doubles_$N_int(buffer, idx, spindet, size_bu
xorvec(k) = xor( spindet(k), buffer(k,i) ) xorvec(k) = xor( spindet(k), buffer(k,i) )
enddo enddo
if (xorvec(1) /= 0_8) then degree = 0
degree = popcnt(xorvec(1))
else
degree = 0
endif
do k=2,$N_int do k=1,$N_int
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
degree = degree + popcnt(xorvec(k)) degree = degree + popcnt(xorvec(k))
endif
enddo enddo
if ( degree == 4 ) then if ( degree == 4 ) then
@ -1247,23 +1237,19 @@ subroutine get_all_spin_singles_$N_int(buffer, idx, spindet, size_buffer, single
xorvec(k) = xor( spindet(k), buffer(k,i) ) xorvec(k) = xor( spindet(k), buffer(k,i) )
enddo enddo
if (xorvec(1) /= 0_8) then degree = 0
degree = popcnt(xorvec(1))
else
degree = 0
endif
do k=2,$N_int do k=1,$N_int
if ( (degree <= 2).and.(xorvec(k) /= 0_8) ) then
degree = degree + popcnt(xorvec(k)) degree = degree + popcnt(xorvec(k))
endif
enddo enddo
if ( degree == 2 ) then if ( degree /= 2 ) then
singles(n_singles) = idx(i) cycle
n_singles = n_singles+1
endif endif
singles(n_singles) = idx(i)
n_singles = n_singles+1
enddo enddo
n_singles = n_singles-1 n_singles = n_singles-1
@ -1296,23 +1282,19 @@ subroutine get_all_spin_doubles_$N_int(buffer, idx, spindet, size_buffer, double
xorvec(k) = xor( spindet(k), buffer(k,i) ) xorvec(k) = xor( spindet(k), buffer(k,i) )
enddo enddo
if (xorvec(1) /= 0_8) then degree = 0
degree = popcnt(xorvec(1))
else
degree = 0
endif
do k=2,$N_int do k=1,$N_int
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
degree = degree + popcnt(xorvec(k)) degree = degree + popcnt(xorvec(k))
endif
enddo enddo
if ( degree == 4 ) then if ( degree /= 4 ) then
doubles(n_doubles) = idx(i) cycle
n_doubles = n_doubles+1
endif endif
doubles(n_doubles) = idx(i)
n_doubles = n_doubles+1
enddo enddo
n_doubles = n_doubles-1 n_doubles = n_doubles-1

24
src/tools/print_energy.irp.f
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@ -14,27 +14,5 @@ end
subroutine run subroutine run
implicit none implicit none
BEGIN_DOC print *, psi_energy + nuclear_repulsion
! E = \sum_{ij} c_i c_j H_{ij} / \sum{i} c_i^2
END_DOC
integer :: i,j
double precision :: i_H_psi_array(N_states)
double precision :: E(N_states)
double precision :: norm(N_states)
E(1:N_states) = nuclear_repulsion
norm(1:N_states) = 0.d0
do i=1,N_det
call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
size(psi_coef,1), N_states, i_H_psi_array)
do j=1,N_states
norm(j) += psi_coef(i,j)*psi_coef(i,j)
E(j) += i_H_psi_array(j) * psi_coef(i,j)
enddo
enddo
print *, 'Energy:'
do i=1,N_states
print *, E(i)/norm(i)
enddo
end end

1
src/two_body_rdm/two_e_dm_mo.irp.f
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@ -34,6 +34,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num,1)]
enddo enddo
enddo enddo
enddo enddo
two_e_dm_mo(:,:,:,:,:) = two_e_dm_mo(:,:,:,:,:) * 2.d0
END_PROVIDER END_PROVIDER

34
src/utils/c_funcs.c
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@ -1,6 +1,40 @@
#include <unistd.h> #include <unistd.h>
#include <stdio.h>
#include <string.h>
void usleep_c(int s) void usleep_c(int s)
{ {
usleep((useconds_t) s); usleep((useconds_t) s);
} }
void sscanf_ssds_c(const char* str, char* s1, char* s2, int* i, char* s3)
{
sscanf(str, "%s %s %d %s", s1, s2, i, s3);
s1[strlen(s1)] = ' ';
s2[strlen(s2)] = ' ';
s3[strlen(s3)] = ' ';
}
void sscanf_dd_c(const char* str, int* i1, int* i2)
{
sscanf(str, "%d %d", i1, i2);
}
void sscanf_ddd_c(const char* str, int* i1, int* i2, int* i3)
{
sscanf(str, "%d %d %d", i1, i2, i3);
}
void sscanf_ss_c(const char* str, char* s1, char* s2)
{
sscanf(str, "%s %s", s1, s2);
s1[strlen(s1)] = ' ';
s2[strlen(s2)] = ' ';
}
void sscanf_sd_c(const char* str, char* s1, int* i)
{
sscanf(str, "%s %d", s1, i);
s1[strlen(s1)] = ' ';
}

127
src/utils/c_functions.f90
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@ -2,20 +2,133 @@ module c_functions
use iso_c_binding use iso_c_binding
interface interface
subroutine usleep_c(us) bind (C,name="usleep_c") subroutine usleep_c(us) bind (C,name="usleep_c")
use iso_c_binding use iso_c_binding
integer(c_int), value :: us integer(c_int), value :: us
end subroutine usleep_c end subroutine usleep_c
end interface end interface
end module interface
integer(c_int) function atoi_c(a) bind (C,name="atoi")
use iso_c_binding
character(kind=c_char), intent(in) :: a(*)
end function atoi_c
end interface
subroutine usleep(us) interface
subroutine sscanf_ss_c(str,s1, s2) bind (C)
use iso_c_binding
character(kind=c_char), intent(in ) :: str(*)
character(kind=c_char), intent(out) :: s1(*),s2(*)
end subroutine sscanf_ss_c
end interface
interface
subroutine sscanf_ssds_c(str, s1, s2, i, s3) bind (C)
use iso_c_binding
character(kind=c_char), intent(in ) :: str(*)
character(kind=c_char), intent(out) :: s1(*),s2(*),s3(*)
integer(kind=c_int) , intent(out) :: i
end subroutine sscanf_ssds_c
end interface
interface
subroutine sscanf_dd_c(str, i1, i2) bind (C)
use iso_c_binding
character(kind=c_char), intent(in ) :: str(*)
integer(kind=c_int) , intent(out) :: i1, i2
end subroutine sscanf_dd_c
end interface
interface
subroutine sscanf_ddd_c(str, i1, i2, i3) bind (C)
use iso_c_binding
character(kind=c_char), intent(in ) :: str(*)
integer(kind=c_int) , intent(out) :: i1, i2, i3
end subroutine sscanf_ddd_c
end interface
interface
subroutine sscanf_sd_c(str,s1, i) bind (C)
use iso_c_binding
character(kind=c_char), intent(in ) :: str(*)
character(kind=c_char), intent(out) :: s1(*)
integer(kind=c_int) , intent(out) :: i
end subroutine sscanf_sd_c
end interface
contains
integer function atoi(a)
implicit none
character(len=*), intent(in) :: a
atoi = atoi_c(trim(a)//c_null_char)
end function atoi
end module c_functions
subroutine sscanf_ss(str, s1,s2)
use c_functions use c_functions
use iso_c_binding use iso_c_binding
implicit none implicit none
character(*), intent(in) :: str
character(*), intent(out) :: s1,s2
s1 = ' '
s2 = ' '
call sscanf_ss_c(trim(str)//c_null_char, s1, s2)
end subroutine sscanf_ss
subroutine sscanf_sd(str, s1,i)
use c_functions
use iso_c_binding
implicit none
character(*), intent(in) :: str
character(*), intent(out) :: s1
integer, intent(out) :: i
s1 = ' '
call sscanf_sd_c(trim(str)//c_null_char, s1, i)
end subroutine sscanf_sd
subroutine sscanf_ssds(str, s1,s2,i,s3)
use c_functions
use iso_c_binding
implicit none
character(*), intent(in) :: str
character(*), intent(out) :: s1,s2,s3
integer, intent(out) :: i
s1 = ' '
s2 = ' '
s3 = ' '
call sscanf_ssds_c(trim(str)//c_null_char, s1, s2, i, s3)
end subroutine sscanf_ssds
subroutine sscanf_dd(str, i1,i2)
use c_functions
use iso_c_binding
implicit none
character(*), intent(in) :: str
integer, intent(out) :: i1, i2
call sscanf_dd_c(trim(str)//c_null_char, i1, i2)
end subroutine sscanf_dd
subroutine sscanf_ddd(str, i1,i2,i3)
use c_functions
use iso_c_binding
implicit none
character(*), intent(in) :: str
integer, intent(out) :: i1, i2, i3
call sscanf_ddd_c(trim(str)//c_null_char, i1, i2, i3)
end subroutine sscanf_ddd
subroutine usleep(us)
use iso_c_binding
use c_functions
implicit none
integer, intent(in) :: us integer, intent(in) :: us
integer(c_int) :: u integer(c_int) :: u
u = us u = us
call usleep_c(u) call usleep_c(u)
end end subroutine usleep

80
src/zmq/utils.irp.f
View File

@ -16,6 +16,7 @@ END_PROVIDER
BEGIN_PROVIDER [ character*(128), qp_run_address ] BEGIN_PROVIDER [ character*(128), qp_run_address ]
&BEGIN_PROVIDER [ integer, zmq_port_start ] &BEGIN_PROVIDER [ integer, zmq_port_start ]
use f77_zmq use f77_zmq
use c_functions
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Address of the qp_run socket ! Address of the qp_run socket
@ -32,14 +33,15 @@ END_PROVIDER
do i=len(buffer),1,-1 do i=len(buffer),1,-1
if ( buffer(i:i) == ':') then if ( buffer(i:i) == ':') then
qp_run_address = trim(buffer(1:i-1)) qp_run_address = trim(buffer(1:i-1))
read(buffer(i+1:), *, err=10,end=10) zmq_port_start zmq_port_start = atoi(buffer(i+1:))
exit exit
endif endif
enddo enddo
return
10 continue if (zmq_port_start == 0) then
print *, irp_here, ': Error in read' print *, irp_here, ': zmq_port_start is 0'
stop -1 stop -1
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ] BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ]
@ -84,6 +86,7 @@ end
subroutine switch_qp_run_to_master subroutine switch_qp_run_to_master
use f77_zmq use f77_zmq
use c_functions
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Address of the master qp_run socket ! Address of the master qp_run socket
@ -102,16 +105,17 @@ subroutine switch_qp_run_to_master
do i=len(buffer),1,-1 do i=len(buffer),1,-1
if ( buffer(i:i) == ':') then if ( buffer(i:i) == ':') then
qp_run_address = trim(buffer(1:i-1)) qp_run_address = trim(buffer(1:i-1))
read(buffer(i+1:), *, end=10, err=10) zmq_port_start zmq_port_start = atoi(buffer(i+1:))
exit exit
endif endif
enddo enddo
call reset_zmq_addresses call reset_zmq_addresses
return return
10 continue if (zmq_port_start == 0) then
print *, irp_here, ': Error in read' print *, irp_here, ': zmq_port_start is 0'
stop -1 stop -1
endif
end end
@ -650,12 +654,17 @@ integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
message = trim(message(1:rc)) message = trim(message(1:rc))
if(message(1:5) == "error") then if(message(1:5) == "error") then
go to 10 connect_to_taskserver = -1
return
end if end if
read(message,*, end=10, err=10) reply, state, worker_id, address
call sscanf_ssds(message, reply, state, worker_id, address)
if (trim(reply) /= 'connect_reply') then if (trim(reply) /= 'connect_reply') then
go to 10 connect_to_taskserver = -1
return
endif endif
if (trim(state) /= zmq_state) then if (trim(state) /= zmq_state) then
integer, external :: disconnect_from_taskserver_state integer, external :: disconnect_from_taskserver_state
if (disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state) == -1) then if (disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state) == -1) then
@ -663,13 +672,8 @@ integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
continue continue
endif endif
connect_to_taskserver = -1 connect_to_taskserver = -1
return
endif endif
return
10 continue
! print *, irp_here//': '//trim(message)
connect_to_taskserver = -1
end end
integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id) integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
@ -698,7 +702,7 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
character*(512) :: message, reply character*(512) :: message, reply
character*(128) :: state_tmp character*(128) :: state_tmp
disconnect_from_taskserver_state = 0 disconnect_from_taskserver_state = -1
write(message,*) 'disconnect '//trim(state), worker_id write(message,*) 'disconnect '//trim(state), worker_id
@ -718,21 +722,15 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
rc = min(510,rc) rc = min(510,rc)
message = trim(message(1:rc)) message = trim(message(1:rc))
read(message,*, end=10, err=10) reply, state_tmp call sscanf_ss(message, reply, state_tmp)
if ((trim(reply) == 'disconnect_reply').and.(trim(state_tmp) == trim(state))) then
return if (trim(state_tmp) /= trim(state)) then
endif
if (trim(message) == 'error Wrong state') then
disconnect_from_taskserver_state = -1
return
else if (trim(message) == 'error No job is running') then
disconnect_from_taskserver_state = -1
return return
endif endif
return if ((trim(reply) == 'disconnect_reply')) then
10 continue disconnect_from_taskserver_state = 0
disconnect_from_taskserver_state = -1 endif
end end
integer function add_task_to_taskserver(zmq_to_qp_run_socket,task) integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
@ -898,7 +896,7 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
character*(1024) :: message character*(1024) :: message
character*(64) :: reply character*(64) :: reply
integer :: rc, sze integer :: rc, sze, i
get_task_from_taskserver = 0 get_task_from_taskserver = 0
@ -912,12 +910,15 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
endif endif
task_id = 0 task_id = 0
message = repeat(' ',1024) message = ' '
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0)
rc = min(64,rc) i = 1
read(message(1:rc),*, end=10, err=10) reply do while (message(i:i) /= ' ')
if (trim(reply) == 'get_task_reply') then i = i+1
read(message(1:rc),*, end=10, err=10) reply, task_id enddo
reply = message(1:i-1)
if (reply == 'get_task_reply') then
call sscanf_sd(message, reply, task_id)
rc = 15 rc = 15
do while (rc < 1024 .and. message(rc:rc) == ' ') do while (rc < 1024 .and. message(rc:rc) == ' ')
rc += 1 rc += 1
@ -937,15 +938,12 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
get_task_from_taskserver = -1 get_task_from_taskserver = -1
return return
endif endif
return
10 continue
get_task_from_taskserver = -1
end end
integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks) integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks)
use c_functions
use f77_zmq use f77_zmq
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -1000,7 +998,7 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
return return
endif endif
rc = min(1024,rc) rc = min(1024,rc)
read(message(1:rc),*, end=10, err=10) task_id(i) task_id(i) = atoi(message(1:rc))
if (task_id(i) == 0) then if (task_id(i) == 0) then
task(i) = 'terminate' task(i) = 'terminate'
n_tasks = i n_tasks = i