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https://github.com/QuantumPackage/qp2.git
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Fixed get_phase_qp_to_cfg
This commit is contained in:
commit
7d39c58ea9
63
config/ifort_xHost.cfg
Normal file
63
config/ifort_xHost.cfg
Normal file
@ -0,0 +1,63 @@
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# Common flags
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##############
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#
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# -mkl=[parallel|sequential] : Use the MKL library
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# --ninja : Allow the utilisation of ninja. It is mandatory !
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=64
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -xHost : Compile a binary optimized for the current architecture
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# -O2 : O3 not better than O2.
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# -ip : Inter-procedural optimizations
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -xHost -O2 -ip -ftz -g
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# Debugging flags
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#################
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#
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# -traceback : Activate backtrace on runtime
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# -fpe0 : All floating point exaceptions
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# -C : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -qopenmp
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IRPF90_FLAGS : --openmp
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2
configure
vendored
2
configure
vendored
@ -238,7 +238,7 @@ EOF
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tar --gunzip --extract --file libcap.tar.gz
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rm libcap.tar.gz
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cd libcap-*/libcap
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prefix=$QP_ROOT make install
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prefix=$QP_ROOT make BUILD_GPERF=no install
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EOF
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elif [[ ${PACKAGE} = bwrap ]] ; then
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@ -116,7 +116,7 @@ subroutine ao_two_e_integrals_in_map_slave(thread,iproc)
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exit
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endif
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if (task_id == 0) exit
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read(task,*) j, l
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call sscanf_dd(task, j, l)
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integer, external :: task_done_to_taskserver
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call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
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if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
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@ -187,7 +187,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
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stop 'Unable to put pt2_stoch_istate on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
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stop 'Unable to put threshold_generators on ZMQ server'
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endif
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@ -52,7 +52,7 @@ subroutine run_selection_slave(thread,iproc,energy)
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ctask = ctask - 1
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else
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integer :: i_generator, N, subset, bsize
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read(task,*) subset, i_generator, N
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call sscanf_ddd(task, subset, i_generator, N)
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if(buf%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, buf)
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@ -8,12 +8,15 @@ subroutine get_mask_phase(det1, pm, Nint)
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integer(bit_kind), intent(out) :: pm(Nint,2)
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integer(bit_kind) :: tmp1, tmp2
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integer :: i
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pm(1:Nint,1:2) = det1(1:Nint,1:2)
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tmp1 = 0_8
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tmp2 = 0_8
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do i=1,Nint
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 1))
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pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 1))
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select case (Nint)
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BEGIN_TEMPLATE
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case ($Nint)
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do i=1,$Nint
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pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
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pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
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pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
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@ -29,6 +32,32 @@ subroutine get_mask_phase(det1, pm, Nint)
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if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
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if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
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end do
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SUBST [ Nint ]
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1;;
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2;;
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3;;
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4;;
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END_TEMPLATE
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case default
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do i=1,Nint
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pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
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pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
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pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
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pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
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pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
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pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
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pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
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pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
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pm(i,1) = ieor(pm(i,1), tmp1)
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pm(i,2) = ieor(pm(i,2), tmp2)
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if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
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if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
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end do
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end select
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end subroutine
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@ -450,11 +479,17 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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endif
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do i=1,fullinteresting(0)
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fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i))
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do k=1,N_int
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fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
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fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
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enddo
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enddo
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do i=1,interesting(0)
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minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i))
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do k=1,N_int
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minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
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minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
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enddo
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enddo
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do s2=s1,2
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@ -673,10 +708,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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w = 0d0
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! integer(bit_kind) :: occ(N_int,2), n
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! call configuration_of_det(det,occ,N_int)
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! call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
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e_pert = 0.d0
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coef = 0.d0
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logical :: do_diag
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@ -704,7 +735,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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double precision :: eigvalues(N_states+1)
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double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
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integer :: iwork(3+5*(N_states+1)), info, k ,n
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integer :: iwork(3+5*(N_states+1)), info, k
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if (do_diag) then
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double precision :: pt2_matrix(N_states+1,N_states+1)
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@ -770,36 +801,43 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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case(5)
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! Variance selection
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! w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)
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if (h0_type == 'CFG') then
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
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/ c0_weight(istate)
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else
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
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! do jstate=1,N_states
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! if (istate == jstate) cycle
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! w = w + dabs(alpha_h_psi*mat(jstate,p1,p2)) * s_weight(istate,jstate)
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! enddo
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endif
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case(6)
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! w = w - coef(istate) * coef(istate) * s_weight(istate,istate)
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if (h0_type == 'CFG') then
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w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) &
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/ c0_weight(istate)
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else
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w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
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! do jstate=1,N_states
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! if (istate == jstate) cycle
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! w = w + dabs(coef(istate)*coef(jstate)) * s_weight(istate,jstate)
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! enddo
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endif
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case default
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! Energy selection
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! w = w + e_pert(istate) * s_weight(istate,istate)
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if (h0_type == 'CFG') then
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w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
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else
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w = min(w, e_pert(istate) * s_weight(istate,istate))
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! do jstate=1,N_states
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! if (istate == jstate) cycle
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! w = w + dabs(X(istate)*X(jstate)) * s_weight(istate,jstate)
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! enddo
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endif
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end select
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end do
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! w = dble(n) * w
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integer(bit_kind) :: occ(N_int,2), n
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if (h0_type == 'CFG') then
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do k=1,N_int
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occ(k,1) = ieor(det(k,1),det(k,2))
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occ(k,2) = iand(det(k,1),det(k,2))
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enddo
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call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
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n = max(n,1)
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w *= dble(n)
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endif
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if(w <= buf%mini) then
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call add_to_selection_buffer(buf, det, w)
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@ -38,7 +38,7 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
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avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
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dt = 2.d0 !* selection_factor
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dt = 8.d0 !* selection_factor
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do k=1,N_st
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element = exp(dt*(pt2(k)/avg - 1.d0))
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element = min(2.0d0 , element)
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@ -62,41 +62,43 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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integer(bit_kind),intent(in) :: Ialpha(N_int)
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integer(bit_kind),intent(in) :: Ibeta(N_int)
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real*8,intent(out) :: phaseout
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integer(bit_kind) :: mask(N_int), deta(N_int), detb(N_int)
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integer(bit_kind) :: mask, deta(N_int), detb(N_int)
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integer :: nbetas
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integer :: count, k
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if (N_int >1 ) then
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stop 'TODO: get_phase_qp_to_cfg '
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endif
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integer :: k
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nbetas = 0
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mask = 0_bit_kind
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count = 0
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! Initliaze deta and detb
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deta = Ialpha
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detb = Ibeta
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! remove the domos
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mask = IAND(deta,detb)
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deta = IEOR(deta,mask)
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detb = IEOR(detb,mask)
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mask = 0
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phaseout = 1.0
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k = 1
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do while((deta(k)).GT.0_8)
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mask(k) = ISHFT(1_8,count)
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if(POPCNT(IAND(deta(k),mask(k))).EQ.1)then
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if(IAND(nbetas,1).EQ.0) then
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phaseout *= 1.0d0
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else
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phaseout *= -1.0d0
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! Find how many alpha electrons there are in all the N_ints
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integer :: Na(N_int)
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do k=1,N_int
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Na(k) = popcnt(deta(k))
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enddo
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integer :: shift, ipos, nperm
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phaseout = 1.d0
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do k=1,N_int
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do while(detb(k) /= 0_bit_kind)
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! Find the lowest beta electron and clear it
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ipos = trailz(detb(k))
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detb(k) = ibclr(detb(k),ipos)
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! Create a mask will all MOs higher than the beta electron
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mask = not(shiftl(1_bit_kind,ipos + 1) - 1_bit_kind)
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! Apply the mask to the alpha string to count how many electrons to cross
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nperm = popcnt( iand(mask, deta(k)) )
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! Count how many alpha electrons are above the beta electron in the other integers
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nperm = nperm + sum(Na(k+1:N_int))
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if (iand(nperm,1) == 1) then
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phaseout = -phaseout
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endif
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deta(k) = IEOR(deta(k),mask(k))
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else
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if(POPCNT(IAND(detb(k),mask(k))).EQ.1) then
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nbetas += 1
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detb(k) = IEOR(detb(k),mask(k))
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endif
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endif
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count += 1
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enddo
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enddo
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end subroutine get_phase_qp_to_cfg
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@ -440,7 +440,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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ipos=1
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do imin=1,N_det,tasksize
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imax = min(N_det,imin-1+tasksize)
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if (imin==1) then
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if (imin<=N_det/2) then
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istep = 2
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else
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istep = 1
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@ -507,7 +507,9 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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|
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call omp_set_max_active_levels(4)
|
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call omp_set_max_active_levels(5)
|
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|
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
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ithread = omp_get_thread_num()
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if (ithread == 0 ) then
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@ -57,7 +57,8 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
|
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if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
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if (s2_eig.and.only_expected_s2) then
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! if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
|
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
|
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@ -78,6 +79,7 @@ END_PROVIDER
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TOUCH N_states_diag
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if (s2_eig.and.only_expected_s2) then
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! if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
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allocate (CI_electronic_energy_tmp (N_states_diag) )
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allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
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@ -674,6 +674,19 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
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! of $\alpha$ and $\beta$ determinants
|
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END_DOC
|
||||
logical, intent(in) :: truncate
|
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|
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call generate_all_alpha_beta_det_products
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call update_wf_of_psi_bilinear_matrix(truncate)
|
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|
||||
end
|
||||
|
||||
subroutine update_wf_of_psi_bilinear_matrix(truncate)
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use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Updates a wave function when psi_bilinear_matrix was modified
|
||||
END_DOC
|
||||
logical, intent(in) :: truncate
|
||||
integer :: i,j,k
|
||||
integer(bit_kind) :: tmp_det(N_int,2)
|
||||
integer :: idx
|
||||
@ -681,7 +694,6 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
|
||||
double precision :: norm(N_states)
|
||||
PROVIDE psi_bilinear_matrix
|
||||
|
||||
call generate_all_alpha_beta_det_products
|
||||
norm = 0.d0
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,k,idx,tmp_det) &
|
||||
@ -717,7 +729,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
|
||||
enddo
|
||||
psi_det = psi_det_sorted_bit
|
||||
psi_coef = psi_coef_sorted_bit
|
||||
TOUCH psi_det psi_coef
|
||||
TOUCH psi_det psi_coef N_det_beta_unique N_det_alpha_unique psi_det_beta_unique psi_det_alpha_unique
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
norm(1) = 0.d0
|
||||
@ -733,7 +745,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
|
||||
endif
|
||||
enddo
|
||||
N_det = min(i,N_det)
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
SOFT_TOUCH psi_det psi_coef N_det N_det_beta_unique N_det_alpha_unique psi_det_beta_unique psi_det_alpha_unique
|
||||
|
||||
end
|
||||
|
||||
@ -773,7 +785,7 @@ subroutine generate_all_alpha_beta_det_products
|
||||
deallocate(tmp_det)
|
||||
!$OMP END PARALLEL
|
||||
call copy_H_apply_buffer_to_wf
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
SOFT_TOUCH psi_det psi_coef N_det N_det_beta_unique N_det_alpha_unique psi_det_alpha_unique psi_det_beta_unique
|
||||
end
|
||||
|
||||
|
||||
@ -1063,19 +1075,17 @@ subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer,
|
||||
integer :: i
|
||||
include 'utils/constants.include.F'
|
||||
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_doubles = 1
|
||||
do i=1,size_buffer
|
||||
degree = popcnt( xor( spindet, buffer(i) ) )
|
||||
if ( degree == 4 ) then
|
||||
doubles(n_doubles) = idx(i)
|
||||
n_doubles = n_doubles+1
|
||||
else if ( degree == 2 ) then
|
||||
singles(n_singles) = idx(i)
|
||||
n_singles = n_singles+1
|
||||
endif
|
||||
n_doubles = n_doubles+add_double(degree)
|
||||
n_singles = n_singles+add_single(degree)
|
||||
enddo
|
||||
n_singles = n_singles-1
|
||||
n_doubles = n_doubles-1
|
||||
@ -1101,15 +1111,14 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
|
||||
integer :: i
|
||||
integer(bit_kind) :: v
|
||||
integer :: degree
|
||||
integer :: add_single(0:64) = (/ 0, 0, 1, 0, 0, (0, i=1,60) /)
|
||||
include 'utils/constants.include.F'
|
||||
|
||||
n_singles = 1
|
||||
do i=1,size_buffer
|
||||
degree = popcnt(xor( spindet, buffer(i) ))
|
||||
if (degree == 2) then
|
||||
singles(n_singles) = idx(i)
|
||||
n_singles = n_singles+1
|
||||
endif
|
||||
n_singles = n_singles+add_single(degree)
|
||||
enddo
|
||||
n_singles = n_singles-1
|
||||
|
||||
@ -1133,14 +1142,13 @@ subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_
|
||||
integer :: i
|
||||
include 'utils/constants.include.F'
|
||||
integer :: degree
|
||||
integer :: add_double(0:64) = (/ 0, 0, 0, 0, 1, (0, i=1,60) /)
|
||||
|
||||
n_doubles = 1
|
||||
do i=1,size_buffer
|
||||
degree = popcnt(xor( spindet, buffer(i) ))
|
||||
if ( degree == 4 ) then
|
||||
doubles(n_doubles) = idx(i)
|
||||
n_doubles = n_doubles+1
|
||||
endif
|
||||
n_doubles = n_doubles+add_double(degree)
|
||||
enddo
|
||||
n_doubles = n_doubles-1
|
||||
|
||||
@ -1181,16 +1189,10 @@ subroutine get_all_spin_singles_and_doubles_$N_int(buffer, idx, spindet, size_bu
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
else
|
||||
degree = 0
|
||||
endif
|
||||
|
||||
do k=2,$N_int
|
||||
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
|
||||
do k=1,$N_int
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 4 ) then
|
||||
@ -1235,22 +1237,18 @@ subroutine get_all_spin_singles_$N_int(buffer, idx, spindet, size_buffer, single
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
else
|
||||
degree = 0
|
||||
endif
|
||||
|
||||
do k=2,$N_int
|
||||
if ( (degree <= 2).and.(xorvec(k) /= 0_8) ) then
|
||||
do k=1,$N_int
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 2 ) then
|
||||
if ( degree /= 2 ) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
singles(n_singles) = idx(i)
|
||||
n_singles = n_singles+1
|
||||
endif
|
||||
|
||||
enddo
|
||||
n_singles = n_singles-1
|
||||
@ -1284,22 +1282,18 @@ subroutine get_all_spin_doubles_$N_int(buffer, idx, spindet, size_buffer, double
|
||||
xorvec(k) = xor( spindet(k), buffer(k,i) )
|
||||
enddo
|
||||
|
||||
if (xorvec(1) /= 0_8) then
|
||||
degree = popcnt(xorvec(1))
|
||||
else
|
||||
degree = 0
|
||||
endif
|
||||
|
||||
do k=2,$N_int
|
||||
if ( (degree <= 4).and.(xorvec(k) /= 0_8) ) then
|
||||
do k=1,$N_int
|
||||
degree = degree + popcnt(xorvec(k))
|
||||
endif
|
||||
enddo
|
||||
|
||||
if ( degree == 4 ) then
|
||||
if ( degree /= 4 ) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
doubles(n_doubles) = idx(i)
|
||||
n_doubles = n_doubles+1
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
@ -23,6 +23,10 @@ END_DOC
|
||||
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
|
||||
)
|
||||
|
||||
Fock_matrix_DIIS = 0.d0
|
||||
error_matrix_DIIS = 0.d0
|
||||
mo_coef_save = 0.d0
|
||||
|
||||
call write_time(6)
|
||||
|
||||
print*,'Energy of the guess = ',SCF_energy
|
||||
@ -198,7 +202,7 @@ END_DOC
|
||||
double precision,allocatable :: C_vector_DIIS(:)
|
||||
|
||||
double precision,allocatable :: scratch(:,:)
|
||||
integer :: i,j,k,i_DIIS,j_DIIS
|
||||
integer :: i,j,k,l,i_DIIS,j_DIIS
|
||||
double precision :: rcond, ferr, berr
|
||||
integer, allocatable :: iwork(:)
|
||||
integer :: lwork
|
||||
@ -218,25 +222,19 @@ END_DOC
|
||||
B_matrix_DIIS(:,:) = 0.d0
|
||||
do j=1,dim_DIIS
|
||||
j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1)
|
||||
do i=1,dim_DIIS
|
||||
|
||||
do i=1,dim_DIIS
|
||||
i_DIIS = min(dim_DIIS,mod(iteration_SCF-i,max_dim_DIIS)+1)
|
||||
|
||||
! Compute product of two errors vectors
|
||||
|
||||
call dgemm('N','N',ao_num,ao_num,ao_num, &
|
||||
1.d0, &
|
||||
error_matrix_DIIS(1,1,i_DIIS),size(error_matrix_DIIS,1), &
|
||||
error_matrix_DIIS(1,1,j_DIIS),size(error_matrix_DIIS,1), &
|
||||
0.d0, &
|
||||
scratch,size(scratch,1))
|
||||
|
||||
! Compute Trace
|
||||
|
||||
do l=1,ao_num
|
||||
do k=1,ao_num
|
||||
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + scratch(k,k)
|
||||
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + &
|
||||
error_matrix_DIIS(k,l,i_DIIS) * error_matrix_DIIS(k,l,j_DIIS)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Pad B matrix and build the X matrix
|
||||
@ -308,6 +306,7 @@ END_DOC
|
||||
do k=1,dim_DIIS
|
||||
if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
|
||||
do i=1,ao_num
|
||||
! FPE here
|
||||
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
|
||||
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
|
||||
enddo
|
||||
|
||||
@ -14,24 +14,5 @@ end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
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
|
||||
print *, psi_energy + nuclear_repulsion
|
||||
end
|
||||
|
||||
40
src/two_body_rdm/two_e_dm_mo.irp.f
Normal file
40
src/two_body_rdm/two_e_dm_mo.irp.f
Normal file
@ -0,0 +1,40 @@
|
||||
BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num,1)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! two_e_dm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
|
||||
!
|
||||
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
|
||||
!
|
||||
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||
!
|
||||
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
|
||||
!
|
||||
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
||||
!
|
||||
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
||||
! The two-electron energy of each state can be computed as:
|
||||
!
|
||||
! \sum_{i,j,k,l = 1, n_core_inact_act_orb} two_e_dm_mo(i,j,k,l,istate) * < ii jj | kk ll >
|
||||
!
|
||||
! with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l)
|
||||
END_DOC
|
||||
two_e_dm_mo = 0.d0
|
||||
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
|
||||
|
||||
do l=1,mo_num
|
||||
lorb = list_core_inact_act(l)
|
||||
do k=1,mo_num
|
||||
korb = list_core_inact_act(k)
|
||||
do j=1,mo_num
|
||||
jorb = list_core_inact_act(j)
|
||||
do i=1,mo_num
|
||||
iorb = list_core_inact_act(i)
|
||||
two_e_dm_mo(iorb,jorb,korb,lorb,1) = state_av_full_occ_2_rdm_spin_trace_mo(i,j,k,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
two_e_dm_mo(:,:,:,:,:) = two_e_dm_mo(:,:,:,:,:) * 2.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,6 +1,40 @@
|
||||
#include <unistd.h>
|
||||
#include <stdio.h>
|
||||
#include <string.h>
|
||||
|
||||
void usleep_c(int 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)] = ' ';
|
||||
}
|
||||
|
||||
|
||||
@ -8,14 +8,127 @@ module c_functions
|
||||
end subroutine usleep_c
|
||||
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 iso_c_binding
|
||||
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(c_int) :: u
|
||||
u = us
|
||||
call usleep_c(u)
|
||||
end
|
||||
end subroutine usleep
|
||||
|
||||
|
||||
|
||||
@ -447,7 +447,7 @@ double precision function rint(n,rho)
|
||||
else
|
||||
u_inv=1.d0/dsqrt(rho)
|
||||
u=rho*u_inv
|
||||
rint=0.5d0*u_inv*sqpi*erf(u)
|
||||
rint=0.5d0*u_inv*sqpi*derf(u)
|
||||
endif
|
||||
return
|
||||
endif
|
||||
@ -463,7 +463,7 @@ double precision function rint(n,rho)
|
||||
endif
|
||||
u=rho*u_inv
|
||||
two_rho_inv = 0.5d0*u_inv*u_inv
|
||||
val0=0.5d0*u_inv*sqpi*erf(u)
|
||||
val0=0.5d0*u_inv*sqpi*derf(u)
|
||||
rint=(val0-v)*two_rho_inv
|
||||
do k=2,n
|
||||
rint=(rint*dfloat(k+k-1)-v)*two_rho_inv
|
||||
@ -496,7 +496,7 @@ double precision function rint_sum(n_pt_out,rho,d1)
|
||||
else
|
||||
u_inv=1.d0/dsqrt(rho)
|
||||
u=rho*u_inv
|
||||
rint_sum=0.5d0*u_inv*sqpi*erf(u) *d1(0)
|
||||
rint_sum=0.5d0*u_inv*sqpi*derf(u) *d1(0)
|
||||
endif
|
||||
|
||||
do i=2,n_pt_out,2
|
||||
@ -515,7 +515,7 @@ double precision function rint_sum(n_pt_out,rho,d1)
|
||||
u_inv=1.d0/dsqrt(rho)
|
||||
u=rho*u_inv
|
||||
two_rho_inv = 0.5d0*u_inv*u_inv
|
||||
val0=0.5d0*u_inv*sqpi*erf(u)
|
||||
val0=0.5d0*u_inv*sqpi*derf(u)
|
||||
rint_sum=val0*d1(0)
|
||||
rint_tmp=(val0-v)*two_rho_inv
|
||||
di = 3.d0
|
||||
|
||||
@ -16,6 +16,7 @@ END_PROVIDER
|
||||
BEGIN_PROVIDER [ character*(128), qp_run_address ]
|
||||
&BEGIN_PROVIDER [ integer, zmq_port_start ]
|
||||
use f77_zmq
|
||||
use c_functions
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Address of the qp_run socket
|
||||
@ -32,14 +33,15 @@ END_PROVIDER
|
||||
do i=len(buffer),1,-1
|
||||
if ( buffer(i:i) == ':') then
|
||||
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
|
||||
endif
|
||||
enddo
|
||||
return
|
||||
10 continue
|
||||
print *, irp_here, ': Error in read'
|
||||
|
||||
if (zmq_port_start == 0) then
|
||||
print *, irp_here, ': zmq_port_start is 0'
|
||||
stop -1
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ]
|
||||
@ -84,6 +86,7 @@ end
|
||||
|
||||
subroutine switch_qp_run_to_master
|
||||
use f77_zmq
|
||||
use c_functions
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Address of the master qp_run socket
|
||||
@ -102,16 +105,17 @@ subroutine switch_qp_run_to_master
|
||||
do i=len(buffer),1,-1
|
||||
if ( buffer(i:i) == ':') then
|
||||
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
|
||||
endif
|
||||
enddo
|
||||
call reset_zmq_addresses
|
||||
|
||||
return
|
||||
10 continue
|
||||
print *, irp_here, ': Error in read'
|
||||
if (zmq_port_start == 0) then
|
||||
print *, irp_here, ': zmq_port_start is 0'
|
||||
stop -1
|
||||
endif
|
||||
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)
|
||||
message = trim(message(1:rc))
|
||||
if(message(1:5) == "error") then
|
||||
go to 10
|
||||
connect_to_taskserver = -1
|
||||
return
|
||||
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
|
||||
go to 10
|
||||
connect_to_taskserver = -1
|
||||
return
|
||||
endif
|
||||
|
||||
if (trim(state) /= zmq_state) then
|
||||
integer, external :: disconnect_from_taskserver_state
|
||||
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
|
||||
endif
|
||||
connect_to_taskserver = -1
|
||||
return
|
||||
endif
|
||||
|
||||
return
|
||||
10 continue
|
||||
! print *, irp_here//': '//trim(message)
|
||||
connect_to_taskserver = -1
|
||||
end
|
||||
|
||||
integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
|
||||
@ -698,11 +702,11 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
|
||||
character*(512) :: message, reply
|
||||
character*(128) :: state_tmp
|
||||
|
||||
disconnect_from_taskserver_state = 0
|
||||
disconnect_from_taskserver_state = -1
|
||||
|
||||
write(message,*) 'disconnect '//trim(state), worker_id
|
||||
|
||||
sze = len(trim(message))
|
||||
sze = min(510,len(trim(message)))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
|
||||
if (rc /= sze) then
|
||||
@ -711,23 +715,22 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
if (rc <= 0) then
|
||||
disconnect_from_taskserver_state = -3
|
||||
return
|
||||
endif
|
||||
rc = min(510,rc)
|
||||
message = trim(message(1:rc))
|
||||
|
||||
read(message,*, end=10, err=10) reply, state_tmp
|
||||
if ((trim(reply) == 'disconnect_reply').and.(trim(state_tmp) == trim(state))) then
|
||||
return
|
||||
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
|
||||
call sscanf_ss(message, reply, state_tmp)
|
||||
|
||||
if (trim(state_tmp) /= trim(state)) then
|
||||
return
|
||||
endif
|
||||
|
||||
return
|
||||
10 continue
|
||||
disconnect_from_taskserver_state = -1
|
||||
if ((trim(reply) == 'disconnect_reply')) then
|
||||
disconnect_from_taskserver_state = 0
|
||||
endif
|
||||
end
|
||||
|
||||
integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
@ -893,7 +896,7 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
|
||||
|
||||
character*(1024) :: message
|
||||
character*(64) :: reply
|
||||
integer :: rc, sze
|
||||
integer :: rc, sze, i
|
||||
|
||||
get_task_from_taskserver = 0
|
||||
|
||||
@ -906,16 +909,16 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
|
||||
return
|
||||
endif
|
||||
|
||||
message = repeat(' ',1024)
|
||||
task_id = 0
|
||||
message = ' '
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0)
|
||||
if (rc <= 0) then
|
||||
print *, rc
|
||||
stop "rc"
|
||||
end if
|
||||
rc = min(1024,rc)
|
||||
read(message(1:rc),*, end=10, err=10) reply
|
||||
if (trim(reply) == 'get_task_reply') then
|
||||
read(message(1:rc),*, end=10, err=10) reply, task_id
|
||||
i = 1
|
||||
do while (message(i:i) /= ' ')
|
||||
i = i+1
|
||||
enddo
|
||||
reply = message(1:i-1)
|
||||
if (reply == 'get_task_reply') then
|
||||
call sscanf_sd(message, reply, task_id)
|
||||
rc = 15
|
||||
do while (rc < 1024 .and. message(rc:rc) == ' ')
|
||||
rc += 1
|
||||
@ -926,27 +929,21 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
|
||||
rc += 1
|
||||
task = message(rc:)
|
||||
else if (trim(reply) == 'terminate') then
|
||||
task_id = 0
|
||||
task = 'terminate'
|
||||
else if (trim(message) == 'error No job is running') then
|
||||
task_id = 0
|
||||
task = 'terminate'
|
||||
else if (trim(message) == 'error Wrong state') then
|
||||
task_id = 0
|
||||
task = 'terminate'
|
||||
else
|
||||
get_task_from_taskserver = -1
|
||||
return
|
||||
endif
|
||||
return
|
||||
|
||||
10 continue
|
||||
get_task_from_taskserver = -1
|
||||
|
||||
end
|
||||
|
||||
|
||||
integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks)
|
||||
use c_functions
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -964,7 +961,7 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
|
||||
|
||||
get_tasks_from_taskserver = 0
|
||||
|
||||
write(message,*) 'get_tasks '//trim(zmq_state), worker_id, n_tasks
|
||||
write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
|
||||
@ -975,8 +972,10 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
|
||||
|
||||
message = repeat(' ',1024)
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0)
|
||||
rc = min(1024,rc)
|
||||
read(message(1:rc),*, end=10, err=10) reply
|
||||
if (rc <= 0) then
|
||||
get_tasks_from_taskserver = -1
|
||||
return
|
||||
endif
|
||||
if (trim(message) == 'get_tasks_reply ok') then
|
||||
continue
|
||||
else if (trim(message) == 'terminate') then
|
||||
@ -994,18 +993,22 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
|
||||
do i=1,n_tasks
|
||||
message = repeat(' ',512)
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0)
|
||||
if (rc <= 0) then
|
||||
get_tasks_from_taskserver = -1
|
||||
return
|
||||
endif
|
||||
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
|
||||
task(i) = 'terminate'
|
||||
n_tasks = i
|
||||
exit
|
||||
endif
|
||||
rc = 1
|
||||
do while (message(rc:rc) == ' ')
|
||||
do while (rc < 1024 .and. message(rc:rc) == ' ')
|
||||
rc += 1
|
||||
enddo
|
||||
do while (message(rc:rc) /= ' ')
|
||||
do while (rc < 1024 .and. message(rc:rc) /= ' ')
|
||||
rc += 1
|
||||
enddo
|
||||
rc += 1
|
||||
|
||||
Loading…
Reference in New Issue
Block a user