mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
merged
This commit is contained in:
commit
cde6fd07e3
@ -24,7 +24,7 @@ python:
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|
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script:
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script:
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- ./configure --production ./config/gfortran.cfg
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- ./configure --production ./config/gfortran.cfg
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- source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD All_singles
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- source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD mrcepa0 All_singles
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; ninja
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd ocaml ; make ; cd -
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- source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
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- source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
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@ -7,11 +7,14 @@ Set of quantum chemistry programs and libraries.
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|
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
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Demo
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Demo
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====
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====
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[![Full-CI energy of C2 in 2 minutes](https://i.vimeocdn.com/video/555047954_295x166.jpg)](https://vimeo.com/scemama/quantum_package_demo "Quantum Package Demo")
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[![Full-CI energy of C2 in 2 minutes](https://i.vimeocdn.com/video/555047954_295x166.jpg)](https://vimeo.com/scemama/quantum_package_demo "Quantum Package Demo")
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[![Frozen-core Full-CI energy of Ti](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/Titanium.png)](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/Titanium.png "Convergence of Ti in cc-pv{DTQ}Z")
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# Installation
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# Installation
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@ -155,7 +158,7 @@ Program exited with code 139.
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|
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#### Why ?
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#### Why ?
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|
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It's caused when we call the DGEM routine of LAPACK.
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It's caused when we call the DGEMM routine of LAPACK.
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##### Fix
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##### Fix
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|
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|
BIN
data/Titanium.png
Normal file
BIN
data/Titanium.png
Normal file
Binary file not shown.
After Width: | Height: | Size: 54 KiB |
@ -273,7 +273,7 @@ subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,ipr
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integer,parameter :: size_max = 3072
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integer,parameter :: size_max = 3072
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integer, intent(in) :: Ndet_generators
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integer, intent(in) :: Ndet_generators
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double precision, intent(in) :: E_ref
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double precision, intent(inout) :: E_ref
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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@ -438,7 +438,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g
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integer, intent(in) :: Ndet_generators
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integer, intent(in) :: Ndet_generators
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double precision, intent(in) :: E_ref
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double precision, intent(inout) :: E_ref
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
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double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
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@ -1 +1 @@
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Perturbation Selectors_no_sorted Hartree_Fock Davidson
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Perturbation Selectors_no_sorted Hartree_Fock Davidson CISD
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@ -15,11 +15,10 @@ subroutine routine
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call diagonalize_CI
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call diagonalize_CI
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call test_hcc
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call test_hcc
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call test_mulliken
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call test_mulliken
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! call SC2_1h1p(psi_det,psi_coef,energies, &
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! diag_H_elements,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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allocate(H_matrix(N_det,N_det))
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allocate(H_matrix(N_det,N_det))
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call SC2_1h1p_full(psi_det,psi_coef,energies, &
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stop 'SC2_1h1p_full is not in the git!'
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H_matrix,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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! call SC2_1h1p_full(psi_det,psi_coef,energies, &
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||||||
|
! H_matrix,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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deallocate(H_matrix)
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deallocate(H_matrix)
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integer :: i,j
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integer :: i,j
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double precision :: accu,coef_hf
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double precision :: accu,coef_hf
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@ -46,14 +46,16 @@ program fci_zmq
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PROVIDE psi_det_sorted
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PROVIDE psi_det_sorted
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call diagonalize_CI
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call diagonalize_CI
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|
call save_wavefunction
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if (N_det > N_det_max) then
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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endif
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endif
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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@ -79,17 +81,13 @@ program fci_zmq
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_full_ci_energy(CI_energy)
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call ezfio_set_full_ci_energy(CI_energy)
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enddo
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enddo
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if (N_det > N_det_max) then
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N_det = N_det_max
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touch N_det psi_det psi_coef
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call diagonalize_CI
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endif
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if(do_pt2_end)then
|
if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_selectors = 1.d0
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threshold_generators = 0.9999d0
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threshold_generators = 0.9999d0
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(1, pt2)
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call ZMQ_selection(0, pt2)
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print *, 'Final step'
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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@ -108,7 +106,7 @@ end
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subroutine ZMQ_selection(N, pt2)
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subroutine ZMQ_selection(N_in, pt2)
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use f77_zmq
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use f77_zmq
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use selection_types
|
use selection_types
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@ -116,13 +114,14 @@ subroutine ZMQ_selection(N, pt2)
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character*(512) :: task
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character*(512) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer, intent(in) :: N
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integer, intent(in) :: N_in
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type(selection_buffer) :: b
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type(selection_buffer) :: b
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integer :: i
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integer :: i, N
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integer, external :: omp_get_thread_num
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integer, external :: omp_get_thread_num
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double precision, intent(out) :: pt2(N_states)
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double precision, intent(out) :: pt2(N_states)
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|
N = max(N_in,1)
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provide nproc
|
provide nproc
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provide ci_electronic_energy
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provide ci_electronic_energy
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call new_parallel_job(zmq_to_qp_run_socket,"selection")
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call new_parallel_job(zmq_to_qp_run_socket,"selection")
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@ -147,16 +146,18 @@ subroutine ZMQ_selection(N, pt2)
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if (i==0) then
|
if (i==0) then
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call selection_collector(b, pt2)
|
call selection_collector(b, pt2)
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else
|
else
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call selection_dressing_slave_inproc(i)
|
call selection_slave_inproc(i)
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endif
|
endif
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
|
if (N_in > 0) then
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call copy_H_apply_buffer_to_wf()
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
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|
call copy_H_apply_buffer_to_wf()
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|
endif
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end subroutine
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end subroutine
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|
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subroutine selection_dressing_slave_inproc(i)
|
subroutine selection_slave_inproc(i)
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implicit none
|
implicit none
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integer, intent(in) :: i
|
integer, intent(in) :: i
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|
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|
107
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
Normal file
107
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
Normal file
@ -0,0 +1,107 @@
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|
program selection_slave
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|
implicit none
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|
BEGIN_DOC
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|
! Helper program to compute the PT2 in distributed mode.
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|
END_DOC
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|
|
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|
read_wf = .False.
|
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|
SOFT_TOUCH read_wf
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|
call provide_everything
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|
call switch_qp_run_to_master
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|
call run_wf
|
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|
end
|
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|
|
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|
subroutine provide_everything
|
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|
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
|
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|
! PROVIDE ci_electronic_energy mo_tot_num N_int
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine run_wf
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
double precision :: energy(N_states_diag)
|
||||||
|
character*(64) :: states(2)
|
||||||
|
integer :: rc, i
|
||||||
|
|
||||||
|
call provide_everything
|
||||||
|
|
||||||
|
zmq_context = f77_zmq_ctx_new ()
|
||||||
|
states(1) = 'selection'
|
||||||
|
states(2) = 'davidson'
|
||||||
|
|
||||||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
|
||||||
|
do
|
||||||
|
|
||||||
|
call wait_for_states(states,zmq_state,2)
|
||||||
|
|
||||||
|
if(trim(zmq_state) == 'Stopped') then
|
||||||
|
|
||||||
|
exit
|
||||||
|
|
||||||
|
else if (trim(zmq_state) == 'selection') then
|
||||||
|
|
||||||
|
! Selection
|
||||||
|
! ---------
|
||||||
|
|
||||||
|
print *, 'Selection'
|
||||||
|
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
|
||||||
|
|
||||||
|
!$OMP PARALLEL PRIVATE(i)
|
||||||
|
i = omp_get_thread_num()
|
||||||
|
call selection_slave_tcp(i, energy)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
print *, 'Selection done'
|
||||||
|
|
||||||
|
else if (trim(zmq_state) == 'davidson') then
|
||||||
|
|
||||||
|
! Davidson
|
||||||
|
! --------
|
||||||
|
|
||||||
|
print *, 'Davidson'
|
||||||
|
call davidson_miniserver_get()
|
||||||
|
!$OMP PARALLEL PRIVATE(i)
|
||||||
|
i = omp_get_thread_num()
|
||||||
|
call davidson_slave_tcp(i)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
print *, 'Davidson done'
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end do
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine update_energy(energy)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
|
BEGIN_DOC
|
||||||
|
! Update energy when it is received from ZMQ
|
||||||
|
END_DOC
|
||||||
|
integer :: j,k
|
||||||
|
do j=1,N_states
|
||||||
|
do k=1,N_det
|
||||||
|
CI_eigenvectors(k,j) = psi_coef(k,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
||||||
|
if (.True.) then
|
||||||
|
do k=1,size(ci_electronic_energy)
|
||||||
|
ci_electronic_energy(k) = energy(k)
|
||||||
|
enddo
|
||||||
|
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
||||||
|
endif
|
||||||
|
|
||||||
|
call write_double(6,ci_energy,'Energy')
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine selection_slave_tcp(i,energy)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
|
integer, intent(in) :: i
|
||||||
|
|
||||||
|
call run_selection_slave(0,i,energy)
|
||||||
|
end
|
||||||
|
|
@ -23,20 +23,19 @@ subroutine run_wf
|
|||||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
double precision :: energy(N_states_diag)
|
double precision :: energy(N_states_diag)
|
||||||
character*(64) :: states(2)
|
character*(64) :: states(1)
|
||||||
integer :: rc, i
|
integer :: rc, i
|
||||||
|
|
||||||
call provide_everything
|
call provide_everything
|
||||||
|
|
||||||
zmq_context = f77_zmq_ctx_new ()
|
zmq_context = f77_zmq_ctx_new ()
|
||||||
states(1) = 'selection'
|
states(1) = 'selection'
|
||||||
states(2) = 'davidson'
|
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
|
||||||
do
|
do
|
||||||
|
|
||||||
call wait_for_states(states,zmq_state,2)
|
call wait_for_states(states,zmq_state,1)
|
||||||
|
|
||||||
if(trim(zmq_state) == 'Stopped') then
|
if(trim(zmq_state) == 'Stopped') then
|
||||||
|
|
||||||
@ -52,24 +51,10 @@ subroutine run_wf
|
|||||||
|
|
||||||
!$OMP PARALLEL PRIVATE(i)
|
!$OMP PARALLEL PRIVATE(i)
|
||||||
i = omp_get_thread_num()
|
i = omp_get_thread_num()
|
||||||
call selection_dressing_slave_tcp(i, energy)
|
call selection_slave_tcp(i, energy)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
print *, 'Selection done'
|
print *, 'Selection done'
|
||||||
|
|
||||||
else if (trim(zmq_state) == 'davidson') then
|
|
||||||
|
|
||||||
! Davidson
|
|
||||||
! --------
|
|
||||||
|
|
||||||
print *, 'Davidson'
|
|
||||||
call davidson_miniserver_get()
|
|
||||||
|
|
||||||
!!$OMP PARALLEL PRIVATE(i)
|
|
||||||
!i = omp_get_thread_num()
|
|
||||||
call davidson_slave_tcp(0)
|
|
||||||
!!$OMP END PARALLEL
|
|
||||||
print *, 'Davidson done'
|
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
end do
|
end do
|
||||||
@ -98,7 +83,7 @@ subroutine update_energy(energy)
|
|||||||
call write_double(6,ci_energy,'Energy')
|
call write_double(6,ci_energy,'Energy')
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine selection_dressing_slave_tcp(i,energy)
|
subroutine selection_slave_tcp(i,energy)
|
||||||
implicit none
|
implicit none
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
integer, intent(in) :: i
|
integer, intent(in) :: i
|
||||||
|
34
plugins/MRCC_CASSD/.gitignore
vendored
34
plugins/MRCC_CASSD/.gitignore
vendored
@ -1,34 +0,0 @@
|
|||||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
|
||||||
.ninja_deps
|
|
||||||
.ninja_log
|
|
||||||
AO_Basis
|
|
||||||
Bitmask
|
|
||||||
Determinants
|
|
||||||
Electrons
|
|
||||||
Ezfio_files
|
|
||||||
Generators_full
|
|
||||||
Hartree_Fock
|
|
||||||
IRPF90_man
|
|
||||||
IRPF90_temp
|
|
||||||
Integrals_Bielec
|
|
||||||
Integrals_Monoelec
|
|
||||||
MOGuess
|
|
||||||
MO_Basis
|
|
||||||
MRCC_Utils
|
|
||||||
Makefile
|
|
||||||
Makefile.depend
|
|
||||||
Nuclei
|
|
||||||
Perturbation
|
|
||||||
Properties
|
|
||||||
Pseudo
|
|
||||||
Psiref_CAS
|
|
||||||
Psiref_Utils
|
|
||||||
Selectors_full
|
|
||||||
Utils
|
|
||||||
ZMQ
|
|
||||||
ezfio_interface.irp.f
|
|
||||||
irpf90.make
|
|
||||||
irpf90_entities
|
|
||||||
mrcc_cassd
|
|
||||||
mrcc_noiter
|
|
||||||
tags
|
|
@ -1,17 +0,0 @@
|
|||||||
[energy]
|
|
||||||
type: double precision
|
|
||||||
doc: Calculated energy
|
|
||||||
interface: ezfio
|
|
||||||
|
|
||||||
[thresh_mrcc]
|
|
||||||
type: Threshold
|
|
||||||
doc: Threshold on the convergence of the MRCC energy
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
default: 1.e-5
|
|
||||||
|
|
||||||
[n_it_mrcc_max]
|
|
||||||
type: Strictly_positive_int
|
|
||||||
doc: Maximum number of MRCC iterations
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
default: 10
|
|
||||||
|
|
@ -1 +0,0 @@
|
|||||||
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils
|
|
@ -1,80 +0,0 @@
|
|||||||
===========
|
|
||||||
MRCC Module
|
|
||||||
===========
|
|
||||||
|
|
||||||
MRCC as a coupled cluster on a CAS+SD wave function.
|
|
||||||
|
|
||||||
Needed Modules
|
|
||||||
==============
|
|
||||||
|
|
||||||
.. Do not edit this section. It was auto-generated from the
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
.. image:: tree_dependency.png
|
|
||||||
|
|
||||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
|
||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
|
||||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
|
||||||
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS>`_
|
|
||||||
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils>`_
|
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section. It was auto-generated from the
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
Needed Modules
|
|
||||||
==============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
|
|
||||||
.. image:: tree_dependency.png
|
|
||||||
|
|
||||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
|
||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
|
||||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
|
||||||
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
|
|
||||||
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
|
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
|
|
||||||
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mrcc_noiter <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`n_it_mrcc_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L6>`_
|
|
||||||
Maximum number of MRCC iterations
|
|
||||||
|
|
||||||
|
|
||||||
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L78>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L17>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L36>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`thresh_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L25>`_
|
|
||||||
Threshold on the convergence of the MRCC energy
|
|
||||||
|
|
@ -1,120 +0,0 @@
|
|||||||
program mrcc
|
|
||||||
implicit none
|
|
||||||
double precision, allocatable :: energy(:)
|
|
||||||
allocate (energy(N_states))
|
|
||||||
|
|
||||||
read_wf = .True.
|
|
||||||
SOFT_TOUCH read_wf
|
|
||||||
call print_cas_coefs
|
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
|
||||||
call run(N_states,energy)
|
|
||||||
if(do_pt2_end)then
|
|
||||||
call run_pt2(N_states,energy)
|
|
||||||
endif
|
|
||||||
deallocate(energy)
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine run(N_st,energy)
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(out) :: energy(N_st)
|
|
||||||
|
|
||||||
integer :: i
|
|
||||||
|
|
||||||
double precision :: E_new, E_old, delta_e
|
|
||||||
integer :: iteration
|
|
||||||
double precision :: E_past(4), lambda
|
|
||||||
E_new = 0.d0
|
|
||||||
delta_E = 1.d0
|
|
||||||
iteration = 0
|
|
||||||
lambda = 1.d0
|
|
||||||
do while (delta_E > thresh_mrcc)
|
|
||||||
iteration += 1
|
|
||||||
print *, '==========================='
|
|
||||||
print *, 'MRCC Iteration', iteration
|
|
||||||
print *, '==========================='
|
|
||||||
print *, ''
|
|
||||||
E_old = sum(ci_energy_dressed(1:N_st))
|
|
||||||
call write_double(6,ci_energy_dressed(1),"MRCC energy")
|
|
||||||
call diagonalize_ci_dressed(lambda)
|
|
||||||
E_new = sum(ci_energy_dressed(1:N_st))
|
|
||||||
delta_E = dabs(E_new - E_old)
|
|
||||||
call save_wavefunction
|
|
||||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
|
||||||
if (iteration > n_it_mrcc_max) then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
|
||||||
energy(1:N_st) = ci_energy_dressed(1:N_st)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine run_pt2(N_st,energy)
|
|
||||||
implicit none
|
|
||||||
integer :: i,j,k
|
|
||||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(in) :: energy(N_st)
|
|
||||||
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
|
||||||
pt2 = 0.d0
|
|
||||||
|
|
||||||
print*,'Last iteration only to compute the PT2'
|
|
||||||
threshold_selectors = 1.d0
|
|
||||||
threshold_generators = 0.999d0
|
|
||||||
|
|
||||||
N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
|
|
||||||
do i=1,N_det_cas
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_generators(k,1,i) = psi_ref(k,1,i)
|
|
||||||
psi_det_generators(k,2,i) = psi_ref(k,2,i)
|
|
||||||
enddo
|
|
||||||
do k=1,N_st
|
|
||||||
psi_coef_generators(i,k) = psi_ref_coef(i,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do i=N_det_cas+1,N_det_generators
|
|
||||||
j = lambda_mrcc_pt2(i)
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
||||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
||||||
enddo
|
|
||||||
do k=1,N_st
|
|
||||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
||||||
|
|
||||||
|
|
||||||
call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
||||||
print *, 'Final step'
|
|
||||||
print *, 'N_det = ', N_det
|
|
||||||
print *, 'N_states = ', N_states
|
|
||||||
print *, 'PT2 = ', pt2
|
|
||||||
print *, 'E = ', energy
|
|
||||||
print *, 'E+PT2 = ', energy+pt2
|
|
||||||
print *, '-----'
|
|
||||||
|
|
||||||
|
|
||||||
call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
|
||||||
deallocate(pt2,norm_pert)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine print_cas_coefs
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer :: i,j
|
|
||||||
print *, 'CAS'
|
|
||||||
print *, '==='
|
|
||||||
do i=1,N_det_cas
|
|
||||||
print *, psi_cas_coef(i,:)
|
|
||||||
call debug_det(psi_cas(1,1,i),N_int)
|
|
||||||
enddo
|
|
||||||
call write_double(6,ci_energy(1),"Initial CI energy")
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
@ -1,91 +0,0 @@
|
|||||||
program mrcc_noiter
|
|
||||||
implicit none
|
|
||||||
double precision, allocatable :: energy(:)
|
|
||||||
allocate (energy(N_states))
|
|
||||||
read_wf = .True.
|
|
||||||
threshold_generators = .9999d0
|
|
||||||
SOFT_TOUCH read_wf threshold_generators
|
|
||||||
call print_cas_coefs
|
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
|
||||||
call run(N_states,energy)
|
|
||||||
if(do_pt2_end)then
|
|
||||||
call run_pt2(N_states,energy)
|
|
||||||
endif
|
|
||||||
deallocate(energy)
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine run(N_st,energy)
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(out) :: energy(N_st)
|
|
||||||
integer :: i,j
|
|
||||||
do j=1,N_states_diag
|
|
||||||
do i=1,N_det
|
|
||||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH psi_coef ci_energy_dressed
|
|
||||||
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
|
||||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
|
||||||
call save_wavefunction
|
|
||||||
energy(:) = ci_energy_dressed(:)
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine run_pt2(N_st,energy)
|
|
||||||
implicit none
|
|
||||||
integer :: i,j,k
|
|
||||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
||||||
integer, intent(in) :: N_st
|
|
||||||
double precision, intent(in) :: energy(N_st)
|
|
||||||
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
|
||||||
pt2 = 0.d0
|
|
||||||
|
|
||||||
print*,'Last iteration only to compute the PT2'
|
|
||||||
threshold_selectors = 1.d0
|
|
||||||
threshold_generators = 0.999d0
|
|
||||||
|
|
||||||
N_det_generators = lambda_mrcc_pt2(0)
|
|
||||||
do i=1,N_det_generators
|
|
||||||
j = lambda_mrcc_pt2(i)
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
||||||
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
||||||
enddo
|
|
||||||
do k=1,N_st
|
|
||||||
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
||||||
|
|
||||||
|
|
||||||
call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
||||||
print *, 'Final step'
|
|
||||||
print *, 'N_det = ', N_det
|
|
||||||
print *, 'N_states = ', N_states
|
|
||||||
print *, 'PT2 = ', pt2
|
|
||||||
print *, 'E = ', energy
|
|
||||||
print *, 'E+PT2 = ', energy+pt2
|
|
||||||
print *, '-----'
|
|
||||||
|
|
||||||
call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
|
||||||
deallocate(pt2,norm_pert)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine print_cas_coefs
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer :: i,j
|
|
||||||
print *, 'CAS'
|
|
||||||
print *, '==='
|
|
||||||
do i=1,N_det_cas
|
|
||||||
print *, psi_cas_coef(i,:)
|
|
||||||
call debug_det(psi_cas(1,1,i),N_int)
|
|
||||||
enddo
|
|
||||||
call write_double(6,ci_energy(1),"Initial CI energy")
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
Binary file not shown.
Before Width: | Height: | Size: 144 KiB |
@ -253,7 +253,7 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
|||||||
integer :: j
|
integer :: j
|
||||||
character*(8) :: st
|
character*(8) :: st
|
||||||
call write_time(output_determinants)
|
call write_time(output_determinants)
|
||||||
do j=1,min(N_det,N_states_diag)
|
do j=1,min(N_det,N_states)
|
||||||
write(st,'(I4)') j
|
write(st,'(I4)') j
|
||||||
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
||||||
call write_double(output_determinants,CI_energy_dressed(j),'Energy of state '//trim(st))
|
call write_double(output_determinants,CI_energy_dressed(j),'Energy of state '//trim(st))
|
||||||
|
@ -57,7 +57,7 @@ program dressed_dmc
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,,N_int,6)
|
call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,6)
|
||||||
|
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
call write_spindeterminants
|
call write_spindeterminants
|
||||||
|
@ -114,7 +114,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
|
|||||||
if (N_det_selectors_read > 0) then
|
if (N_det_selectors_read > 0) then
|
||||||
N_det_selectors = N_det_selectors_read
|
N_det_selectors = N_det_selectors_read
|
||||||
endif
|
endif
|
||||||
SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators
|
SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators psi_coef_generators psi_det_generators
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -3,3 +3,31 @@ type: Positive_int
|
|||||||
doc: lambda type
|
doc: lambda type
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: 0
|
default: 0
|
||||||
|
|
||||||
|
[energy]
|
||||||
|
type: double precision
|
||||||
|
doc: Calculated energy
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[energy_pt2]
|
||||||
|
type: double precision
|
||||||
|
doc: Calculated energy with PT2 contribution
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[energy]
|
||||||
|
type: double precision
|
||||||
|
doc: Calculated energy
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[thresh_dressed_ci]
|
||||||
|
type: Threshold
|
||||||
|
doc: Threshold on the convergence of the dressed CI energy
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 1.e-4
|
||||||
|
|
||||||
|
[n_it_max_dressed_ci]
|
||||||
|
type: Strictly_positive_int
|
||||||
|
doc: Maximum number of dressed CI iterations
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 10
|
||||||
|
|
||||||
|
@ -17,8 +17,8 @@ subroutine run(N_st,energy)
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
thresh_mrcc = 1d-7
|
thresh_mrcc = thresh_dressed_ci
|
||||||
n_it_mrcc_max = 10
|
n_it_mrcc_max = n_it_max_dressed_ci
|
||||||
|
|
||||||
if(n_it_mrcc_max == 1) then
|
if(n_it_mrcc_max == 1) then
|
||||||
do j=1,N_states_diag
|
do j=1,N_states_diag
|
||||||
@ -48,8 +48,8 @@ subroutine run(N_st,energy)
|
|||||||
E_new = sum(ci_energy_dressed)
|
E_new = sum(ci_energy_dressed)
|
||||||
delta_E = dabs(E_new - E_old)
|
delta_E = dabs(E_new - E_old)
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||||
if (iteration > n_it_mrcc_max) then
|
if (iteration >= n_it_mrcc_max) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -184,7 +184,7 @@ subroutine run_pt2_old(N_st,energy)
|
|||||||
print *, '-----'
|
print *, '-----'
|
||||||
|
|
||||||
|
|
||||||
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -238,5 +238,7 @@ subroutine run_pt2(N_st,energy)
|
|||||||
print *, 'E+PT2 = ', energy+pt2
|
print *, 'E+PT2 = ', energy+pt2
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
|
|
||||||
|
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -48,8 +48,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||||||
ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
|
ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
|
||||||
end do
|
end do
|
||||||
if(ext <= 4) then
|
if(ext <= 4) then
|
||||||
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
|
|
||||||
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
|
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
|
||||||
|
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
|
||||||
if(.not. wrotten(ii)) then
|
if(.not. wrotten(ii)) then
|
||||||
wrotten(ii) = .true.
|
wrotten(ii) = .true.
|
||||||
idx(ii) = org_i
|
idx(ii) = org_i
|
||||||
@ -60,6 +60,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||||||
vt (istate,ii) += hij*dav_ut(istate,org_j)
|
vt (istate,ii) += hij*dav_ut(istate,org_j)
|
||||||
st (istate,ii) += s2*dav_ut(istate,org_j)
|
st (istate,ii) += s2*dav_ut(istate,org_j)
|
||||||
enddo
|
enddo
|
||||||
|
! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
|
||||||
|
! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -68,7 +70,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||||||
|
|
||||||
|
|
||||||
do sh=blockb,min(blocke, shortcut_(0,2))
|
do sh=blockb,min(blocke, shortcut_(0,2))
|
||||||
do sh2=sh, shortcut_(0,2), shortcut_(0,1)*51
|
do sh2=sh, shortcut_(0,2), shortcut_(0,1)
|
||||||
do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
|
do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
|
||||||
ii += 1
|
ii += 1
|
||||||
org_i = sort_idx_(i,2)
|
org_i = sort_idx_(i,2)
|
||||||
@ -88,6 +90,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||||||
vt (:,ii) = 0d0
|
vt (:,ii) = 0d0
|
||||||
st (:,ii) = 0d0
|
st (:,ii) = 0d0
|
||||||
end if
|
end if
|
||||||
|
! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
|
||||||
|
! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
|
||||||
do istate=1,N_states_diag
|
do istate=1,N_states_diag
|
||||||
vt (istate,ii) += hij*dav_ut(istate,org_j)
|
vt (istate,ii) += hij*dav_ut(istate,org_j)
|
||||||
st (istate,ii) += s2*dav_ut(istate,org_j)
|
st (istate,ii) += s2*dav_ut(istate,org_j)
|
||||||
@ -107,6 +111,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||||||
st(:,N) = st(:,i)
|
st(:,N) = st(:,i)
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
@ -138,13 +143,33 @@ subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
|||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine davidson_init(zmq_to_qp_run_socket)
|
subroutine davidson_init(zmq_to_qp_run_socket,n,n_st_8,ut)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket
|
integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket
|
||||||
|
integer, intent(in) :: n, n_st_8
|
||||||
|
double precision, intent(in) :: ut(n_st_8,n)
|
||||||
|
integer :: i,k
|
||||||
|
|
||||||
|
|
||||||
touch dav_size dav_det dav_ut
|
dav_size = n
|
||||||
|
touch dav_size
|
||||||
|
|
||||||
|
do i=1,n
|
||||||
|
do k=1,N_int
|
||||||
|
dav_det(k,1,i) = psi_det(k,1,i)
|
||||||
|
dav_det(k,2,i) = psi_det(k,2,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i=1,n
|
||||||
|
do k=1,N_states_diag
|
||||||
|
dav_ut(k,i) = ut(k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
touch dav_det dav_ut
|
||||||
|
|
||||||
call new_parallel_job(zmq_to_qp_run_socket,"davidson")
|
call new_parallel_job(zmq_to_qp_run_socket,"davidson")
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
@ -260,6 +285,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
|||||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||||
call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
|
call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
@ -340,24 +366,24 @@ end subroutine
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
|
subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LDA)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
integer :: LDA
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
double precision ,intent(inout) :: v0(dav_size, N_states_diag)
|
|
||||||
double precision ,intent(inout) :: s0(dav_size, N_states_diag)
|
|
||||||
|
|
||||||
integer :: more, task_id
|
|
||||||
|
|
||||||
|
double precision ,intent(inout) :: v0(LDA, N_states_diag)
|
||||||
integer :: blockb, blocke
|
double precision ,intent(inout) :: s0(LDA, N_states_diag)
|
||||||
integer :: N
|
|
||||||
integer , allocatable :: idx(:)
|
integer :: more, task_id, taskn
|
||||||
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
|
|
||||||
double precision , allocatable :: st(:,:)
|
integer :: blockb, blocke
|
||||||
|
integer :: N
|
||||||
|
integer , allocatable :: idx(:)
|
||||||
|
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
|
||||||
|
double precision , allocatable :: st(:,:)
|
||||||
|
|
||||||
integer :: msize
|
integer :: msize
|
||||||
|
|
||||||
@ -381,27 +407,36 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
|
|||||||
end do
|
end do
|
||||||
deallocate(idx,vt,st)
|
deallocate(idx,vt,st)
|
||||||
|
|
||||||
call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
|
integer :: i,j
|
||||||
call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
|
!DIR$ IVDEP
|
||||||
|
do j=1,N_states_diag
|
||||||
|
!DIR$ IVDEP
|
||||||
|
do i=1,dav_size
|
||||||
|
v0(i,j) = v0t(j,i)
|
||||||
|
s0(i,j) = s0t(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
deallocate(v0t,s0t)
|
deallocate(v0t,s0t)
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
|
subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
integer :: LDA
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: zmq_collector
|
integer(ZMQ_PTR) :: zmq_collector
|
||||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||||
|
|
||||||
integer :: i
|
integer :: i
|
||||||
integer, external :: omp_get_thread_num
|
integer, external :: omp_get_thread_num
|
||||||
|
|
||||||
double precision , intent(inout) :: v0(dav_size, N_states_diag)
|
double precision , intent(inout) :: v0(LDA, N_states_diag)
|
||||||
double precision , intent(inout) :: s0(dav_size, N_states_diag)
|
double precision , intent(inout) :: s0(LDA, N_states_diag)
|
||||||
|
|
||||||
call zmq_set_running(zmq_to_qp_run_socket)
|
call zmq_set_running(zmq_to_qp_run_socket)
|
||||||
|
|
||||||
@ -412,19 +447,20 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
|
|||||||
|
|
||||||
PROVIDE nproc
|
PROVIDE nproc
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+2)
|
!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i)
|
||||||
i = omp_get_thread_num()
|
i = omp_get_thread_num()
|
||||||
if (i==0) then
|
if (i == 0 ) then
|
||||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
|
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA)
|
||||||
call end_zmq_to_qp_run_socket(zmq_collector)
|
call end_zmq_to_qp_run_socket(zmq_collector)
|
||||||
call end_zmq_pull_socket(zmq_socket_pull)
|
call end_zmq_pull_socket(zmq_socket_pull)
|
||||||
call davidson_miniserver_end()
|
call davidson_miniserver_end()
|
||||||
else if(i==1) then
|
else if (i == 1 ) then
|
||||||
call davidson_miniserver_run()
|
call davidson_miniserver_run ()
|
||||||
else
|
else
|
||||||
call davidson_slave_inproc(i)
|
call davidson_slave_inproc(i)
|
||||||
endif
|
endif
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
|
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
@ -505,15 +541,28 @@ end subroutine
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
|
||||||
END_PROVIDER
|
&BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
|
BEGIN_DOC
|
||||||
|
! Temporary arrays for parallel davidson
|
||||||
|
!
|
||||||
|
! Touched in davidson_miniserver_get
|
||||||
|
END_DOC
|
||||||
|
dav_det = 0_bit_kind
|
||||||
|
dav_ut = -huge(1.d0)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, dav_size ]
|
BEGIN_PROVIDER [ integer, dav_size ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Size of the arrays for Davidson
|
||||||
|
!
|
||||||
|
! Touched in davidson_miniserver_get
|
||||||
|
END_DOC
|
||||||
|
dav_size = 1
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,62 +0,0 @@
|
|||||||
BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states_diag) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! N_states_diag lowest eigenvalues of the CI matrix
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: j
|
|
||||||
character*(8) :: st
|
|
||||||
call write_time(output_determinants)
|
|
||||||
do j=1,N_states_diag
|
|
||||||
CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
|
|
||||||
write(st,'(I4)') j
|
|
||||||
call write_double(output_determinants,CI_SC2_energy(j),'Energy of state '//trim(st))
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! convergence of the correlation energy of SC2 iterations
|
|
||||||
END_DOC
|
|
||||||
threshold_convergence_SC2 = 1.d-10
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states_diag) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states_diag) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, Diag_H_elements_SC2, (N_det) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Eigenvectors/values of the CI matrix
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j
|
|
||||||
|
|
||||||
do j=1,N_states_diag
|
|
||||||
do i=1,N_det
|
|
||||||
CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
|
|
||||||
enddo
|
|
||||||
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
|
|
||||||
! size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
|
|
||||||
diag_H_elements_SC2,size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
subroutine diagonalize_CI_SC2
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Replace the coefficients of the CI states_diag by the coefficients of the
|
|
||||||
! eigenstates of the CI matrix
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j
|
|
||||||
do j=1,N_states_diag
|
|
||||||
do i=1,N_det
|
|
||||||
psi_coef(i,j) = CI_SC2_eigenvectors(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors diag_h_elements_sc2
|
|
||||||
! SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors
|
|
||||||
end
|
|
@ -24,6 +24,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
|
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
|
||||||
enddo
|
enddo
|
||||||
|
deallocate (H_jj, v_0)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
@ -56,10 +57,9 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
integer :: N_st_8
|
integer :: N_st_8
|
||||||
|
|
||||||
integer, external :: align_double
|
integer, external :: align_double
|
||||||
!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
|
||||||
|
|
||||||
if(N_st /= N_states_diag) stop "H_u_0_nstates N_st /= N_states_diag"
|
N_st_8 = align_double(N_st)
|
||||||
N_st_8 = N_states_diag ! align_double(N_st)
|
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
@ -165,7 +165,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
v_0(i,istate) += H_jj(i) * u_0(i,istate)
|
v_0(i,istate) += H_jj(i) * u_0(i,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!deallocate (shortcut, sort_idx, sorted, version, ut)
|
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||||
end
|
end
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
||||||
@ -200,8 +200,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
integer :: i,j,k,l, jj,ii
|
integer :: i,j,k,l, jj,ii
|
||||||
integer :: i0, j0
|
integer :: i0, j0
|
||||||
|
|
||||||
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
integer, allocatable :: shortcut(:,:), sort_idx(:)
|
||||||
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
|
||||||
integer(bit_kind) :: sorted_i(Nint)
|
integer(bit_kind) :: sorted_i(Nint)
|
||||||
|
|
||||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
||||||
@ -213,38 +213,31 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
integer(ZMQ_PTR) :: handler
|
integer(ZMQ_PTR) :: handler
|
||||||
|
|
||||||
if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
|
if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
|
||||||
N_st_8 = N_st !! align_double(N_st)
|
N_st_8 = N_st ! align_double(N_st)
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (n>0)
|
ASSERT (n>0)
|
||||||
PROVIDE ref_bitmask_energy
|
PROVIDE ref_bitmask_energy
|
||||||
|
|
||||||
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
allocate (shortcut(0:n+1,2), sort_idx(n), sorted(Nint,n), version(Nint,n))
|
||||||
allocate(ut(N_st_8,n))
|
allocate(ut(N_st_8,n))
|
||||||
|
|
||||||
v_0 = 0.d0
|
v_0 = 0.d0
|
||||||
s_0 = 0.d0
|
s_0 = 0.d0
|
||||||
|
|
||||||
if(n /= N_det) stop "n /= N_det"
|
|
||||||
|
|
||||||
do i=1,n
|
do i=1,n
|
||||||
do istate=1,N_st
|
do istate=1,N_st
|
||||||
ut(istate,i) = u_0(i,istate)
|
ut(istate,i) = u_0(i,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint)
|
||||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint)
|
||||||
|
|
||||||
dav_size = n
|
|
||||||
touch dav_size
|
|
||||||
dav_det = psi_det
|
|
||||||
dav_ut = ut
|
|
||||||
|
|
||||||
workload = 0
|
workload = 0
|
||||||
blockb = shortcut(0,1)
|
blockb = shortcut(0,1)
|
||||||
blocke = blockb
|
blocke = blockb
|
||||||
call davidson_init(handler)
|
call davidson_init(handler,n,N_st_8,ut)
|
||||||
do sh=shortcut(0,1),1,-1
|
do sh=shortcut(0,1),1,-1
|
||||||
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||||
if(workload > max_workload) then
|
if(workload > max_workload) then
|
||||||
@ -256,15 +249,16 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
if(blockb > 0) call davidson_add_task(handler, 1, blockb)
|
if(blockb > 0) call davidson_add_task(handler, 1, blockb)
|
||||||
call davidson_run(handler, v_0, s_0)
|
call davidson_run(handler, v_0, s_0, size(v_0,1))
|
||||||
|
|
||||||
|
|
||||||
do istate=1,N_st
|
do istate=1,N_st
|
||||||
do i=1,n
|
do i=1,n
|
||||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
deallocate(shortcut, sort_idx, sorted, version)
|
||||||
|
deallocate(ut)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
17
tests/bats/cassd.bats
Normal file
17
tests/bats/cassd.bats
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
|
@test "CAS_SD H2O cc-pVDZ" {
|
||||||
|
test_exe cas_sd_selected || 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
|
||||||
|
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)"
|
||||||
|
eq $energy -76.22213389282479 1.E-5
|
||||||
|
}
|
||||||
|
|
44
tests/bats/common.bats.sh
Normal file
44
tests/bats/common.bats.sh
Normal file
@ -0,0 +1,44 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
# floating point number comparison
|
||||||
|
# Compare two numbers ($1, $2) with a given precision ($3)
|
||||||
|
# If the numbers are not equal, the exit code is 1 else it is 0
|
||||||
|
# So we strip the "-", is the abs value of the poor
|
||||||
|
function eq() {
|
||||||
|
declare -a diff
|
||||||
|
diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
|
||||||
|
if [[ "${diff[0]}" == "0" ]]
|
||||||
|
then
|
||||||
|
return 0
|
||||||
|
else
|
||||||
|
echo "Test : " ${BATS_TEST_DESCRIPTION}
|
||||||
|
echo "Error : " ${diff[1]}
|
||||||
|
echo "Reference : " ${diff[3]}
|
||||||
|
echo "Computed : " ${diff[2]}
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
# ___
|
||||||
|
# | ._ o _|_
|
||||||
|
# _|_ | | | |_
|
||||||
|
#
|
||||||
|
source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
|
||||||
|
TEST_DIR=${QP_ROOT}/tests/work/
|
||||||
|
|
||||||
|
mkdir -p "${TEST_DIR}"
|
||||||
|
|
||||||
|
cd "${TEST_DIR}" || exit 1
|
||||||
|
|
||||||
|
function test_exe() {
|
||||||
|
l_EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
|
||||||
|
l_EXE=$(echo $l_EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
|
||||||
|
if [[ -x "$l_EXE" ]]
|
||||||
|
then
|
||||||
|
return 0
|
||||||
|
else
|
||||||
|
return 127
|
||||||
|
fi
|
||||||
|
}
|
||||||
|
|
27
tests/bats/convert.bats
Normal file
27
tests/bats/convert.bats
Normal file
@ -0,0 +1,27 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
|
#=== Convert
|
||||||
|
@test "gamess convert HBO.out" {
|
||||||
|
cp ${QP_ROOT}/tests/input/HBO.out .
|
||||||
|
qp_convert_output_to_ezfio.py HBO.out
|
||||||
|
qp_edit -c HBO.out.ezfio
|
||||||
|
ezfio set_file HBO.out.ezfio
|
||||||
|
qp_run SCF HBO.out.ezfio
|
||||||
|
# Check energy
|
||||||
|
energy="$(ezfio get hartree_fock energy)"
|
||||||
|
eq $energy -100.0185822590964 1.e-10
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "g09 convert H2O.log" {
|
||||||
|
cp ${QP_ROOT}/tests/input/h2o.log .
|
||||||
|
qp_convert_output_to_ezfio.py h2o.log
|
||||||
|
qp_edit -c h2o.log.ezfio
|
||||||
|
ezfio set_file h2o.log.ezfio
|
||||||
|
qp_run SCF h2o.log.ezfio
|
||||||
|
# Check energy
|
||||||
|
energy="$(ezfio get hartree_fock energy)"
|
||||||
|
eq $energy -76.0270218704265 1E-10
|
||||||
|
}
|
||||||
|
|
52
tests/bats/fci.bats
Normal file
52
tests/bats/fci.bats
Normal file
@ -0,0 +1,52 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
|
function run_FCI() {
|
||||||
|
thresh=5.e-5
|
||||||
|
test_exe full_ci || skip
|
||||||
|
qp_edit -c $1
|
||||||
|
ezfio set_file $1
|
||||||
|
ezfio set perturbation do_pt2_end True
|
||||||
|
ezfio set determinants n_det_max $2
|
||||||
|
ezfio set davidson threshold_davidson 1.e-10
|
||||||
|
|
||||||
|
qp_run full_ci $1
|
||||||
|
energy="$(ezfio get full_ci energy)"
|
||||||
|
eq $energy $3 $thresh
|
||||||
|
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||||||
|
eq $energy_pt2 $4 $thresh
|
||||||
|
}
|
||||||
|
|
||||||
|
function run_FCI_ZMQ() {
|
||||||
|
thresh=5.e-5
|
||||||
|
test_exe full_ci || skip
|
||||||
|
qp_edit -c $1
|
||||||
|
ezfio set_file $1
|
||||||
|
ezfio set perturbation do_pt2_end True
|
||||||
|
ezfio set determinants n_det_max $2
|
||||||
|
ezfio set davidson threshold_davidson 1.e-10
|
||||||
|
|
||||||
|
qp_run fci_zmq $1
|
||||||
|
energy="$(ezfio get full_ci energy)"
|
||||||
|
eq $energy $3 $thresh
|
||||||
|
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||||||
|
eq $energy_pt2 $4 $thresh
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#=== H2O
|
||||||
|
|
||||||
|
@test "qp_set_mo_class H2O cc-pVDZ" {
|
||||||
|
qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
|
||||||
|
}
|
||||||
|
@test "FCI H2O cc-pVDZ" {
|
||||||
|
run_FCI h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "FCI-ZMQ H2O cc-pVDZ" {
|
||||||
|
run_FCI_ZMQ h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
|
||||||
|
}
|
||||||
|
|
||||||
|
|
27
tests/bats/foboci.bats
Normal file
27
tests/bats/foboci.bats
Normal file
@ -0,0 +1,27 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
|
function run_all_1h_1p() {
|
||||||
|
thresh=1.e-6
|
||||||
|
test_exe all_1h_1p || skip
|
||||||
|
qp_edit -c $1
|
||||||
|
ezfio set_file $1
|
||||||
|
ezfio set determinants n_det_max $2
|
||||||
|
ezfio set perturbation pt2_max $3
|
||||||
|
ezfio set davidson threshold_davidson 1.e-10
|
||||||
|
|
||||||
|
qp_run all_1h_1p $1 | tee $1.F1h1p.out
|
||||||
|
energy="$(ezfio get all_singles energy)"
|
||||||
|
eq $energy $4 $thresh
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
#=== DHNO
|
||||||
|
|
||||||
|
@test "all_1h_1p DHNO chipman-dzp" {
|
||||||
|
qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
|
||||||
|
run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
|
||||||
|
}
|
||||||
|
|
||||||
|
|
52
tests/bats/hf.bats
Normal file
52
tests/bats/hf.bats
Normal file
@ -0,0 +1,52 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
|
function run_init() {
|
||||||
|
cp "${QP_ROOT}/tests/input/$1" .
|
||||||
|
qp_create_ezfio_from_xyz $1 -o $3 $2
|
||||||
|
qp_edit -c $3
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
function run_HF() {
|
||||||
|
thresh=1.e-7
|
||||||
|
test_exe SCF || skip
|
||||||
|
qp_edit -c $1
|
||||||
|
ezfio set_file $1
|
||||||
|
ezfio set hartree_fock thresh_scf 1.e-11
|
||||||
|
qp_run SCF $1
|
||||||
|
energy="$(ezfio get hartree_fock energy)"
|
||||||
|
eq $energy $2 $thresh
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#=== DHNO
|
||||||
|
@test "init DHNO chipman-dzp" {
|
||||||
|
run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "SCF DHNO chipman-dzp" {
|
||||||
|
run_HF dhno.ezfio -130.4278777822
|
||||||
|
}
|
||||||
|
|
||||||
|
#=== HBO
|
||||||
|
@test "init HBO STO-3G" {
|
||||||
|
run_init HBO.xyz "-b STO-3G" hbo.ezfio
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "SCF HBO STO-3G" {
|
||||||
|
run_HF hbo.ezfio -98.8251985678084
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
#=== H2O
|
||||||
|
@test "init H2O cc-pVDZ" {
|
||||||
|
run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "SCF H2O cc-pVDZ" {
|
||||||
|
run_HF h2o.ezfio -0.760270218692179E+02
|
||||||
|
}
|
||||||
|
|
70
tests/bats/mrcepa0.bats
Normal file
70
tests/bats/mrcepa0.bats
Normal file
@ -0,0 +1,70 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
|
#=== H2O
|
||||||
|
@test "MRCC-lambda H2O cc-pVDZ" {
|
||||||
|
INPUT=h2o.ezfio
|
||||||
|
EXE=mrcc
|
||||||
|
test_exe $EXE || skip
|
||||||
|
qp_edit -c $INPUT
|
||||||
|
ezfio set_file $INPUT
|
||||||
|
ezfio set determinants threshold_generators 1.
|
||||||
|
ezfio set determinants threshold_selectors 1.
|
||||||
|
ezfio set determinants read_wf True
|
||||||
|
ezfio set mrcepa0 lambda_type 1
|
||||||
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
|
qp_run $EXE $INPUT
|
||||||
|
energy="$(ezfio get mrcepa0 energy)"
|
||||||
|
eq $energy -76.22903276183061 1.e-4
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "MRCC H2O cc-pVDZ" {
|
||||||
|
INPUT=h2o.ezfio
|
||||||
|
EXE=mrcc
|
||||||
|
test_exe $EXE || skip
|
||||||
|
qp_edit -c $INPUT
|
||||||
|
ezfio set_file $INPUT
|
||||||
|
ezfio set determinants threshold_generators 1.
|
||||||
|
ezfio set determinants threshold_selectors 1.
|
||||||
|
ezfio set determinants read_wf True
|
||||||
|
ezfio set determinants read_wf True
|
||||||
|
ezfio set mrcepa0 lambda_type 0
|
||||||
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
|
qp_run $EXE $INPUT
|
||||||
|
energy="$(ezfio get mrcepa0 energy)"
|
||||||
|
eq $energy -76.22899302846875 1.e-4
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "MRSC2 H2O cc-pVDZ" {
|
||||||
|
INPUT=h2o.ezfio
|
||||||
|
EXE=mrsc2
|
||||||
|
test_exe $EXE || skip
|
||||||
|
qp_edit -c $INPUT
|
||||||
|
ezfio set_file $INPUT
|
||||||
|
ezfio set determinants threshold_generators 1.
|
||||||
|
ezfio set determinants threshold_selectors 1.
|
||||||
|
ezfio set determinants read_wf True
|
||||||
|
ezfio set mrcepa0 lambda_type 0
|
||||||
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
|
qp_run $EXE $INPUT
|
||||||
|
energy="$(ezfio get mrcepa0 energy)"
|
||||||
|
eq $energy -76.22647345292708 1.e-4
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "MRCEPA0 H2O cc-pVDZ" {
|
||||||
|
INPUT=h2o.ezfio
|
||||||
|
EXE=mrcepa0
|
||||||
|
test_exe $EXE || skip
|
||||||
|
qp_edit -c $INPUT
|
||||||
|
ezfio set_file $INPUT
|
||||||
|
ezfio set determinants threshold_generators 1.
|
||||||
|
ezfio set determinants threshold_selectors 1.
|
||||||
|
ezfio set determinants read_wf True
|
||||||
|
ezfio set mrcepa0 lambda_type 0
|
||||||
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
|
qp_run $EXE $INPUT
|
||||||
|
energy="$(ezfio get mrcepa0 energy)"
|
||||||
|
eq $energy -76.23199784430074 1.e-4
|
||||||
|
}
|
||||||
|
|
53
tests/bats/pseudo.bats
Normal file
53
tests/bats/pseudo.bats
Normal file
@ -0,0 +1,53 @@
|
|||||||
|
#!/usr/bin/env bats
|
||||||
|
|
||||||
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||||||
|
|
||||||
|
function run_init() {
|
||||||
|
cp "${QP_ROOT}/tests/input/$1" .
|
||||||
|
qp_create_ezfio_from_xyz $1 -o $3 $2
|
||||||
|
qp_edit -c $3
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
function run_HF() {
|
||||||
|
thresh=1.e-7
|
||||||
|
test_exe SCF || skip
|
||||||
|
qp_edit -c $1
|
||||||
|
ezfio set_file $1
|
||||||
|
ezfio set hartree_fock thresh_scf 1.e-11
|
||||||
|
qp_run SCF $1
|
||||||
|
energy="$(ezfio get hartree_fock energy)"
|
||||||
|
eq $energy $2 $thresh
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
function run_FCI_ZMQ() {
|
||||||
|
thresh=5.e-5
|
||||||
|
test_exe full_ci || skip
|
||||||
|
qp_edit -c $1
|
||||||
|
ezfio set_file $1
|
||||||
|
ezfio set perturbation do_pt2_end True
|
||||||
|
ezfio set determinants n_det_max $2
|
||||||
|
ezfio set davidson threshold_davidson 1.e-10
|
||||||
|
|
||||||
|
qp_run fci_zmq $1
|
||||||
|
energy="$(ezfio get full_ci energy)"
|
||||||
|
eq $energy $3 $thresh
|
||||||
|
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||||||
|
eq $energy_pt2 $4 $thresh
|
||||||
|
}
|
||||||
|
|
||||||
|
#=== H2O Pseudo
|
||||||
|
@test "init H2O VDZ pseudo" {
|
||||||
|
run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "SCF H2O VDZ pseudo" {
|
||||||
|
run_HF h2o_pseudo.ezfio -16.9483703905461
|
||||||
|
}
|
||||||
|
|
||||||
|
@test "FCI H2O VDZ pseudo" {
|
||||||
|
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
|
||||||
|
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -0.170399597228904E+02 -0.170400168816800E+02
|
||||||
|
}
|
||||||
|
|
@ -1,205 +0,0 @@
|
|||||||
#!/usr/bin/env bats
|
|
||||||
|
|
||||||
#
|
|
||||||
# |\/| o _ _
|
|
||||||
# | | | _> (_
|
|
||||||
#
|
|
||||||
# floating point number comparison
|
|
||||||
# Compare two numbers ($1, $2) with a given precision ($3)
|
|
||||||
# If the numbers are not equal, the exit code is 1 else it is 0
|
|
||||||
# So we strip the "-", is the abs value of the poor
|
|
||||||
function eq() {
|
|
||||||
declare -a diff
|
|
||||||
diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
|
|
||||||
if [[ "${diff[0]}" == "0" ]]
|
|
||||||
then
|
|
||||||
return 0
|
|
||||||
else
|
|
||||||
echo "Test : " ${BATS_TEST_DESCRIPTION}
|
|
||||||
echo "Error : " ${diff[1]}
|
|
||||||
echo "Reference : " ${diff[3]}
|
|
||||||
echo "Computed : " ${diff[2]}
|
|
||||||
exit 1
|
|
||||||
fi
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
# ___
|
|
||||||
# | ._ o _|_
|
|
||||||
# _|_ | | | |_
|
|
||||||
#
|
|
||||||
source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
|
|
||||||
TEST_DIR=${QP_ROOT}/tests/work/
|
|
||||||
|
|
||||||
mkdir -p "${TEST_DIR}"
|
|
||||||
|
|
||||||
cd "${TEST_DIR}" || exit 1
|
|
||||||
|
|
||||||
function run_init() {
|
|
||||||
cp "${QP_ROOT}/tests/input/$1" .
|
|
||||||
qp_create_ezfio_from_xyz $1 -o $3 $2
|
|
||||||
qp_edit -c $3
|
|
||||||
}
|
|
||||||
|
|
||||||
function test_exe() {
|
|
||||||
EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
|
|
||||||
EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
|
|
||||||
if [[ -x "$EXE" ]]
|
|
||||||
then
|
|
||||||
return 0
|
|
||||||
else
|
|
||||||
return 127
|
|
||||||
fi
|
|
||||||
}
|
|
||||||
|
|
||||||
function run_HF() {
|
|
||||||
thresh=1.e-7
|
|
||||||
test_exe SCF || skip
|
|
||||||
ezfio set_file $1
|
|
||||||
ezfio set hartree_fock thresh_scf 1.e-11
|
|
||||||
qp_run SCF $1
|
|
||||||
energy="$(ezfio get hartree_fock energy)"
|
|
||||||
eq $energy $2 $thresh
|
|
||||||
}
|
|
||||||
|
|
||||||
function run_FCI() {
|
|
||||||
thresh=5.e-5
|
|
||||||
test_exe full_ci || skip
|
|
||||||
ezfio set_file $1
|
|
||||||
ezfio set perturbation do_pt2_end True
|
|
||||||
ezfio set determinants n_det_max $2
|
|
||||||
ezfio set davidson threshold_davidson 1.e-10
|
|
||||||
|
|
||||||
qp_run full_ci $1
|
|
||||||
energy="$(ezfio get full_ci energy)"
|
|
||||||
eq $energy $3 $thresh
|
|
||||||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
|
||||||
eq $energy_pt2 $4 $thresh
|
|
||||||
}
|
|
||||||
|
|
||||||
function run_all_1h_1p() {
|
|
||||||
thresh=1.e-6
|
|
||||||
test_exe all_1h_1p || skip
|
|
||||||
ezfio set_file $1
|
|
||||||
ezfio set determinants n_det_max $2
|
|
||||||
ezfio set perturbation pt2_max $3
|
|
||||||
ezfio set davidson threshold_davidson 1.e-10
|
|
||||||
|
|
||||||
qp_run all_1h_1p $1 | tee $1.F1h1p.out
|
|
||||||
energy="$(ezfio get all_singles energy)"
|
|
||||||
eq $energy $4 $thresh
|
|
||||||
}
|
|
||||||
|
|
||||||
# ___
|
|
||||||
# | _ _ _|_
|
|
||||||
# | (/_ _> |_
|
|
||||||
#
|
|
||||||
|
|
||||||
|
|
||||||
#=== DHNO
|
|
||||||
@test "init DHNO chipman-dzp" {
|
|
||||||
run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "SCF DHNO chipman-dzp" {
|
|
||||||
run_HF dhno.ezfio -130.4278777822
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "all_1h_1p DHNO chipman-dzp" {
|
|
||||||
qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
|
|
||||||
run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
|
|
||||||
}
|
|
||||||
|
|
||||||
#=== HBO
|
|
||||||
@test "init HBO STO-3G" {
|
|
||||||
run_init HBO.xyz "-b STO-3G" hbo.ezfio
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "SCF HBO STO-3G" {
|
|
||||||
run_HF hbo.ezfio -98.8251985678084
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
#=== H2O
|
|
||||||
@test "init H2O cc-pVDZ" {
|
|
||||||
run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "SCF H2O cc-pVDZ" {
|
|
||||||
run_HF h2o.ezfio -0.760270218692179E+02
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "FCI H2O cc-pVDZ" {
|
|
||||||
qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
|
|
||||||
run_FCI h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "CAS_SD H2O cc-pVDZ" {
|
|
||||||
test_exe cas_sd_selected || skip
|
|
||||||
INPUT=h2o.ezfio
|
|
||||||
ezfio set_file $INPUT
|
|
||||||
ezfio set perturbation do_pt2_end False
|
|
||||||
ezfio set determinants n_det_max 1000
|
|
||||||
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)"
|
|
||||||
eq $energy -0.762219854008117E+02 1.E-5
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "MRCC H2O cc-pVDZ" {
|
|
||||||
test_exe mrcc_cassd || skip
|
|
||||||
INPUT=h2o.ezfio
|
|
||||||
ezfio set_file $INPUT
|
|
||||||
ezfio set determinants threshold_generators 1.
|
|
||||||
ezfio set determinants threshold_selectors 1.
|
|
||||||
ezfio set determinants read_wf True
|
|
||||||
qp_run mrcc_cassd $INPUT
|
|
||||||
energy="$(ezfio get mrcc_cassd energy)"
|
|
||||||
eq $energy -76.2288648023833 1.e-4
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
#=== H2O Pseudo
|
|
||||||
@test "init H2O VDZ pseudo" {
|
|
||||||
run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "SCF H2O VDZ pseudo" {
|
|
||||||
run_HF h2o_pseudo.ezfio -16.9483703905461
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "FCI H2O VDZ pseudo" {
|
|
||||||
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
|
|
||||||
run_FCI h2o_pseudo.ezfio 2000 -0.170399597228904E+02 -0.170400168816800E+02
|
|
||||||
}
|
|
||||||
|
|
||||||
#=== Convert
|
|
||||||
@test "gamess convert HBO.out" {
|
|
||||||
cp ${QP_ROOT}/tests/input/HBO.out .
|
|
||||||
qp_convert_output_to_ezfio.py HBO.out
|
|
||||||
ezfio set_file HBO.out.ezfio
|
|
||||||
qp_run SCF HBO.out.ezfio
|
|
||||||
# Check energy
|
|
||||||
energy="$(ezfio get hartree_fock energy)"
|
|
||||||
eq $energy -100.0185822590964 1.e-10
|
|
||||||
}
|
|
||||||
|
|
||||||
@test "g09 convert H2O.log" {
|
|
||||||
cp ${QP_ROOT}/tests/input/h2o.log .
|
|
||||||
qp_convert_output_to_ezfio.py h2o.log
|
|
||||||
ezfio set_file h2o.log.ezfio
|
|
||||||
qp_run SCF h2o.log.ezfio
|
|
||||||
# Check energy
|
|
||||||
energy="$(ezfio get hartree_fock energy)"
|
|
||||||
eq $energy -76.0270218704265 1E-10
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
# TODO N_int = 1,2,3,4,5
|
|
||||||
# TODO mod(64) MOs
|
|
||||||
# TODO All G2 SCF energies
|
|
||||||
# TODO Long and short tests
|
|
||||||
# TODO MP2
|
|
||||||
# TODO CISD_selected
|
|
||||||
|
|
@ -1,6 +1,8 @@
|
|||||||
#!/usr/bin/env python
|
#!/usr/bin/env python
|
||||||
|
|
||||||
with open('bats/qp.bats','r') as f:
|
import sys
|
||||||
|
|
||||||
|
with open(sys.argv[1],'r') as f:
|
||||||
raw_data = f.read()
|
raw_data = f.read()
|
||||||
|
|
||||||
output = []
|
output = []
|
||||||
|
@ -1,18 +1,39 @@
|
|||||||
#!/bin/bash
|
#!/bin/bash
|
||||||
|
|
||||||
|
LIST="
|
||||||
|
|
||||||
|
convert.bats
|
||||||
|
hf.bats
|
||||||
|
foboci.bats
|
||||||
|
pseudo.bats
|
||||||
|
fci.bats
|
||||||
|
cassd.bats
|
||||||
|
mrcepa0.bats
|
||||||
|
|
||||||
|
"
|
||||||
|
|
||||||
|
|
||||||
export QP_PREFIX="timeout -s 9 300"
|
export QP_PREFIX="timeout -s 9 300"
|
||||||
export QP_TASK_DEBUG=1
|
export QP_TASK_DEBUG=1
|
||||||
|
|
||||||
BATS_FILE=bats/qp.bats
|
|
||||||
|
|
||||||
rm -rf work output
|
rm -rf work output
|
||||||
|
|
||||||
if [[ "$1" == "-v" ]]
|
|
||||||
then
|
for BATS_FILE in $LIST
|
||||||
echo "Verbose mode"
|
do
|
||||||
./bats_to_sh.py $BATS_FILE | bash
|
echo
|
||||||
else
|
echo "-~-~-~-~-~-~"
|
||||||
bats $BATS_FILE
|
echo
|
||||||
fi
|
echo "Running tests for ${BATS_FILE%.bats}"
|
||||||
|
echo
|
||||||
|
BATS_FILE=bats/$BATS_FILE
|
||||||
|
if [[ "$1" == "-v" ]]
|
||||||
|
then
|
||||||
|
echo "Verbose mode"
|
||||||
|
./bats_to_sh.py $BATS_FILE | bash
|
||||||
|
else
|
||||||
|
bats $BATS_FILE
|
||||||
|
fi
|
||||||
|
done
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user