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Introduced CASSD ZMQ

This commit is contained in:
Anthony Scemama 2016-11-14 15:50:28 +01:00
parent b51cfbcfbe
commit 8ef4332406
16 changed files with 1794 additions and 16 deletions
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2
.travis.yml
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@ -26,7 +26,7 @@ python:
script:
- ./configure --production ./config/gfortran.cfg
- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD mrcepa0 All_singles
- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
- source ./quantum_package.rc ; ninja
- source ./quantum_package.rc ; cd ocaml ; make ; cd -
- source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v

14
plugins/CAS_SD_ZMQ/README.rst Normal file
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@ -0,0 +1,14 @@
==========
CAS_SD_ZMQ
==========
Selected CAS+SD module with Zero-MQ parallelization.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

234
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f Normal file
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program fci_zmq
implicit none
integer :: i,j,k
logical, external :: detEq
double precision, allocatable :: pt2(:)
integer :: degree
allocate (pt2(N_states))
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
print *, '-----'
enddo
endif
double precision :: E_CI_before(N_states)
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before(1:N_states) = CI_energy(1:N_states)
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
n_det_before = N_det
call ZMQ_selection(max(256-N_det, N_det), pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
call save_wavefunction
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
if(N_states.gt.1)then
print*,'Variational Energy difference'
do i = 2, N_states
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
enddo
endif
if(N_states.gt.1)then
print*,'Variational + perturbative Energy difference'
do i = 2, N_states
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
enddo
endif
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
enddo
integer :: exc_max, degree_min
exc_max = 0
print *, 'CAS determinants : ', N_det_cas
do i=1,min(N_det_cas,10)
do k=i,N_det_cas
call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
exc_max = max(exc_max,degree)
enddo
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
print *, ''
enddo
print *, 'Max excitation degree in the CAS :', exc_max
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
TOUCH threshold_selectors threshold_generators
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(0, pt2)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print *, 'State', k
print *, 'PT2 = ', pt2
print *, 'E = ', E_CI_before
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
enddo
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
endif
call save_wavefunction
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
end
subroutine ZMQ_selection(N_in, pt2)
use f77_zmq
use selection_types
implicit none
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, intent(in) :: N_in
type(selection_buffer) :: b
integer :: i, N
integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states)
if (.True.) then
PROVIDE pt2_e0_denominator
N = max(N_in,1)
provide nproc
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
endif
integer :: i_generator, i_generator_start, i_generator_max, step
! step = int(max(1.,10*elec_num/mo_tot_num)
step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1)
i_generator_max = i
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b, pt2)
else
call selection_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
if (N_in > 0) then
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf()
if (s2_eig) then
call make_s2_eigenfunction
endif
endif
end subroutine
subroutine selection_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_selection_slave(1,i,pt2_e0_denominator)
end
subroutine selection_collector(b, pt2)
use f77_zmq
use selection_types
use bitmasks
implicit none
type(selection_buffer), intent(inout) :: b
double precision, intent(out) :: pt2(N_states)
double precision :: pt2_mwen(N_states)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
integer :: msg_size, rc, more
integer :: acc, i, j, robin, N, ntask
double precision, allocatable :: val(:)
integer(bit_kind), allocatable :: det(:,:,:)
integer, allocatable :: task_id(:)
integer :: done
real :: time, time0
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
done = 0
more = 1
pt2(:) = 0d0
call CPU_TIME(time0)
do while (more == 1)
call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
pt2 += pt2_mwen
do i=1, N
call add_to_selection_buffer(b, det(1,1,i), val(i))
end do
do i=1, ntask
if(task_id(i) == 0) then
print *, "Error in collector"
endif
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
end do
done += ntask
call CPU_TIME(time)
! print *, "DONE" , done, time - time0
end do
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
call sort_selection_buffer(b)
end subroutine

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plugins/CAS_SD_ZMQ/e_corr_selectors.irp.f Normal file
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@ -0,0 +1,79 @@
use bitmasks
BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)]
&BEGIN_PROVIDER [integer, n_double_selectors]
implicit none
BEGIN_DOC
! degree of excitation respect to Hartree Fock for the wave function
!
! for the all the selectors determinants
!
! double_index_selectors = list of the index of the double excitations
!
! n_double_selectors = number of double excitations in the selectors determinants
END_DOC
integer :: i,degree
n_double_selectors = 0
do i = 1, N_det_selectors
call get_excitation_degree(psi_selectors(1,1,i),ref_bitmask,degree,N_int)
exc_degree_per_selectors(i) = degree
if(degree==2)then
n_double_selectors += 1
double_index_selectors(n_double_selectors) =i
endif
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, coef_hf_selector]
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
&BEGIN_PROVIDER[double precision, E_corr_double_only ]
&BEGIN_PROVIDER[double precision, E_corr_second_order ]
implicit none
BEGIN_DOC
! energy of correlation per determinant respect to the Hartree Fock determinant
!
! for the all the double excitations in the selectors determinants
!
! E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
!
! E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
!
! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
END_DOC
PROVIDE ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors
integer :: i,degree
double precision :: hij,diag_H_mat_elem
E_corr_double_only = 0.d0
E_corr_second_order = 0.d0
do i = 1, N_det_selectors
if(exc_degree_per_selectors(i)==2)then
call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
i_H_HF_per_selectors(i) = hij
E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
E_corr_double_only += E_corr_per_selectors(i)
! E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
elseif(exc_degree_per_selectors(i) == 0)then
coef_hf_selector = psi_selectors_coef(i,1)
E_corr_per_selectors(i) = -1000.d0
Delta_E_per_selector(i) = 0.d0
else
E_corr_per_selectors(i) = -1000.d0
endif
enddo
if (dabs(coef_hf_selector) > 1.d-8) then
inv_selectors_coef_hf = 1.d0/coef_hf_selector
inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
else
inv_selectors_coef_hf = 0.d0
inv_selectors_coef_hf_squared = 0.d0
endif
do i = 1,n_double_selectors
E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
enddo
E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
END_PROVIDER

11
plugins/CAS_SD_ZMQ/energy.irp.f Normal file
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@ -0,0 +1,11 @@
BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
implicit none
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
pt2_E0_denominator(:) = CI_electronic_energy(:)
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
END_PROVIDER

4
plugins/CAS_SD_ZMQ/ezfio_interface.irp.f Normal file
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@ -0,0 +1,4 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/scemama/quantum_package/src/CAS_SD_ZMQ/EZFIO.cfg

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plugins/CAS_SD_ZMQ/run_selection_slave.irp.f Normal file
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@ -0,0 +1,156 @@
subroutine run_selection_slave(thread,iproc,energy)
use f77_zmq
use selection_types
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
integer :: rc, i
integer :: worker_id, task_id(1), ctask, ltask
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: buf, buf2
logical :: done
double precision :: pt2(N_states)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_push = new_zmq_push_socket(thread)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
if(worker_id == -1) then
print *, "WORKER -1"
!call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
return
end if
buf%N = 0
ctask = 1
pt2 = 0d0
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
done = task_id(ctask) == 0
if (done) then
ctask = ctask - 1
else
integer :: i_generator, i_generator_start, i_generator_max, step, N
read (task,*) i_generator_start, i_generator_max, step, N
if(buf%N == 0) then
! Only first time
call create_selection_buffer(N, N*2, buf)
call create_selection_buffer(N, N*3, buf2)
else
if(N /= buf%N) stop "N changed... wtf man??"
end if
!print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
!call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
do i_generator=i_generator_start,i_generator_max,step
call select_connected(i_generator,energy,pt2,buf)
enddo
endif
if(done .or. ctask == size(task_id)) then
if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
do i=1, ctask
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
end do
if(ctask > 0) then
call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
do i=1,buf%cur
call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
enddo
call sort_selection_buffer(buf2)
buf%mini = buf2%mini
pt2 = 0d0
buf%cur = 0
end if
ctask = 0
end if
if(done) exit
ctask = ctask + 1
end do
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
end subroutine
subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: pt2(N_states)
type(selection_buffer), intent(inout) :: b
integer, intent(in) :: ntask, task_id(*)
integer :: rc
call sort_selection_buffer(b)
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) stop "push"
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
if(rc /= 8*b%cur) stop "push"
rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
if(rc /= bit_kind*N_int*2*b%cur) stop "push"
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "push"
! Activate is zmq_socket_push is a REQ
! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
end subroutine
subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(inout) :: pt2(N_states)
double precision, intent(out) :: val(*)
integer(bit_kind), intent(out) :: det(N_int, 2, *)
integer, intent(out) :: N, ntask, task_id(*)
integer :: rc, rn, i
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
if(rc /= 8*N_states) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
if(rc /= 8*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
if(rc /= bit_kind*N_int*2*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "pull"
! Activate is zmq_socket_pull is a REP
! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
end subroutine

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plugins/CAS_SD_ZMQ/selection.irp.f Normal file
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70
plugins/CAS_SD_ZMQ/selection_buffer.irp.f Normal file
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subroutine create_selection_buffer(N, siz, res)
use selection_types
implicit none
integer, intent(in) :: N, siz
type(selection_buffer), intent(out) :: res
allocate(res%det(N_int, 2, siz), res%val(siz))
res%val = 0d0
res%det = 0_8
res%N = N
res%mini = 0d0
res%cur = 0
end subroutine
subroutine add_to_selection_buffer(b, det, val)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
integer(bit_kind), intent(in) :: det(N_int, 2)
double precision, intent(in) :: val
integer :: i
if(dabs(val) >= b%mini) then
b%cur += 1
b%det(:,:,b%cur) = det(:,:)
b%val(b%cur) = val
if(b%cur == size(b%val)) then
call sort_selection_buffer(b)
end if
end if
end subroutine
subroutine sort_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
double precision, allocatable :: vals(:), absval(:)
integer, allocatable :: iorder(:)
integer(bit_kind), allocatable :: detmp(:,:,:)
integer :: i, nmwen
logical, external :: detEq
nmwen = min(b%N, b%cur)
allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
absval = -dabs(b%val(:b%cur))
do i=1,b%cur
iorder(i) = i
end do
call dsort(absval, iorder, b%cur)
do i=1, nmwen
detmp(:,:,i) = b%det(:,:,iorder(i))
vals(i) = b%val(iorder(i))
end do
b%det(:,:,:nmwen) = detmp(:,:,:)
b%det(:,:,nmwen+1:) = 0_bit_kind
b%val(:nmwen) = vals(:)
b%val(nmwen+1:) = 0d0
b%mini = max(b%mini,dabs(b%val(b%N)))
b%cur = nmwen
end subroutine

9
plugins/CAS_SD_ZMQ/selection_types.f90 Normal file
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@ -0,0 +1,9 @@
module selection_types
type selection_buffer
integer :: N, cur
integer(8), allocatable :: det(:,:,:)
double precision, allocatable :: val(:)
double precision :: mini
endtype
end module

2
plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Perturbation Selectors_full Generators_full ZMQ Full_CI
Perturbation Selectors_full Generators_full ZMQ

4
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -79,7 +79,7 @@ program fci_zmq
enddo
endif
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_energy(CI_energy)
call ezfio_set_full_ci_zmq_energy(CI_energy)
enddo
if(do_pt2_end)then
@ -99,7 +99,7 @@ program fci_zmq
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
enddo
call ezfio_set_full_ci_energy_pt2(E_CI_before+pt2)
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2)
endif
call save_wavefunction
end

3
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -350,8 +350,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integral = ao_bielec_integral(1,1,1,1)
real :: map_mb
print*, 'read_ao_integrals',read_ao_integrals
print*, 'disk_access_ao_integrals',disk_access_ao_integrals
PROVIDE read_ao_integrals disk_access_ao_integrals
if (read_ao_integrals) then
print*,'Reading the AO integrals'
call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)

8
tests/bats/cassd.bats
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@ -3,15 +3,15 @@
source $QP_ROOT/tests/bats/common.bats.sh
@test "CAS_SD H2O cc-pVDZ" {
test_exe cas_sd_selected || skip
test_exe cassd_zmq || skip
INPUT=h2o.ezfio
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 1000
ezfio set determinants n_det_max 2000
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cas_sd_selected $INPUT
energy="$(ezfio get cas_sd energy)"
qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy)"
eq $energy -76.2221842108163 1.E-5
}

6
tests/bats/fci.bats
View File

@ -20,7 +20,7 @@ function run_FCI() {
function run_FCI_ZMQ() {
thresh=5.e-5
test_exe full_ci || skip
test_exe fci_zmq || skip
qp_edit -c $1
ezfio set_file $1
ezfio set perturbation do_pt2_end True
@ -28,9 +28,9 @@ function run_FCI_ZMQ() {
ezfio set davidson threshold_davidson 1.e-10
qp_run fci_zmq $1
energy="$(ezfio get full_ci energy)"
energy="$(ezfio get full_ci_zmq energy)"
eq $energy $3 $thresh
energy_pt2="$(ezfio get full_ci energy_pt2)"
energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
eq $energy_pt2 $4 $thresh
}

6
tests/bats/pseudo.bats
View File

@ -23,7 +23,7 @@ function run_HF() {
function run_FCI_ZMQ() {
thresh=5.e-5
test_exe full_ci || skip
test_exe fci_zmq|| skip
qp_edit -c $1
ezfio set_file $1
ezfio set perturbation do_pt2_end True
@ -31,9 +31,9 @@ function run_FCI_ZMQ() {
ezfio set davidson threshold_davidson 1.e-10
qp_run fci_zmq $1
energy="$(ezfio get full_ci energy)"
energy="$(ezfio get full_ci_zmq energy)"
eq $energy $3 $thresh
energy_pt2="$(ezfio get full_ci energy_pt2)"
energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
eq $energy_pt2 $4 $thresh
}