mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-08 12:25:57 +02:00
garniron
GitHub
commit
e1e896dab3
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@ -24,7 +24,7 @@ python:
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script:
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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 ; cd ocaml ; make ; cd -
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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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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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====
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[](https://vimeo.com/scemama/quantum_package_demo "Quantum Package Demo")
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[](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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@ -155,7 +158,7 @@ Program exited with code 139.
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#### Why ?
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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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BIN
data/Titanium.png
Normal file
BIN
data/Titanium.png
Normal file
Binary file not shown.
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After Width: | Height: | Size: 54 KiB |
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@ -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, 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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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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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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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 test_hcc
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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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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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stop 'SC2_1h1p_full is not in the git!'
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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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integer :: i,j
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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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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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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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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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call diagonalize_CI
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call save_wavefunction
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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_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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call ezfio_set_full_ci_energy(CI_energy)
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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
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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_generators = 0.9999d0
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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 *, 'N_det = ', N_det
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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 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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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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integer :: i
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integer :: i, N
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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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N = max(N_in,1)
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provide nproc
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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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@ -147,16 +146,18 @@ subroutine ZMQ_selection(N, pt2)
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if (i==0) then
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call selection_collector(b, pt2)
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else
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call selection_dressing_slave_inproc(i)
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call selection_slave_inproc(i)
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endif
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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 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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if (N_in > 0) then
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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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subroutine selection_dressing_slave_inproc(i)
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subroutine selection_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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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
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@ -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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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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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 mo_mono_elec_integral
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! PROVIDE ci_electronic_energy mo_tot_num N_int
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end
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subroutine run_wf
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision :: energy(N_states_diag)
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character*(64) :: states(2)
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integer :: rc, i
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'selection'
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states(2) = 'davidson'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_states(states,zmq_state,2)
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if(trim(zmq_state) == 'Stopped') then
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exit
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else if (trim(zmq_state) == 'selection') then
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! Selection
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! ---------
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print *, 'Selection'
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call selection_slave_tcp(i, energy)
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!$OMP END PARALLEL
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print *, 'Selection done'
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else if (trim(zmq_state) == 'davidson') then
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! Davidson
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! --------
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print *, 'Davidson'
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call davidson_miniserver_get()
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call davidson_slave_tcp(i)
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!$OMP END PARALLEL
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print *, 'Davidson done'
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endif
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end do
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end
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subroutine update_energy(energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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BEGIN_DOC
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! Update energy when it is received from ZMQ
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END_DOC
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integer :: j,k
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do j=1,N_states
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do k=1,N_det
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CI_eigenvectors(k,j) = psi_coef(k,j)
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enddo
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
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if (.True.) then
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do k=1,size(ci_electronic_energy)
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ci_electronic_energy(k) = energy(k)
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enddo
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TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
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endif
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call write_double(6,ci_energy,'Energy')
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end
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subroutine selection_slave_tcp(i,energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: i
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call run_selection_slave(0,i,energy)
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end
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@ -23,20 +23,19 @@ subroutine run_wf
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision :: energy(N_states_diag)
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character*(64) :: states(2)
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character*(64) :: states(1)
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integer :: rc, i
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'selection'
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states(2) = 'davidson'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_states(states,zmq_state,2)
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call wait_for_states(states,zmq_state,1)
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if(trim(zmq_state) == 'Stopped') then
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@ -52,24 +51,10 @@ subroutine run_wf
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call selection_dressing_slave_tcp(i, energy)
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call selection_slave_tcp(i, energy)
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!$OMP END PARALLEL
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print *, 'Selection done'
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else if (trim(zmq_state) == 'davidson') then
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! Davidson
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! --------
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print *, 'Davidson'
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call davidson_miniserver_get()
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!!$OMP PARALLEL PRIVATE(i)
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!i = omp_get_thread_num()
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call davidson_slave_tcp(0)
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!!$OMP END PARALLEL
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print *, 'Davidson done'
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endif
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end do
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@ -98,7 +83,7 @@ subroutine update_energy(energy)
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call write_double(6,ci_energy,'Energy')
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end
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subroutine selection_dressing_slave_tcp(i,energy)
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subroutine selection_slave_tcp(i,energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: i
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|
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34
plugins/MRCC_CASSD/.gitignore
vendored
34
plugins/MRCC_CASSD/.gitignore
vendored
|
|
@ -1,34 +0,0 @@
|
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# 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
|
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IRPF90_man
|
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IRPF90_temp
|
||||
Integrals_Bielec
|
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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
|
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irpf90_entities
|
||||
mrcc_cassd
|
||||
mrcc_noiter
|
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tags
|
||||
|
|
@ -1,17 +0,0 @@
|
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[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
|
||||
character*(8) :: st
|
||||
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
|
||||
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))
|
||||
|
|
@ -349,8 +349,9 @@ integer function searchDet(dets, det, n, Nint)
|
|||
do while(.true.)
|
||||
searchDet = (l+h)/2
|
||||
c = detCmp(dets(1,1,searchDet), det(1,1), Nint)
|
||||
if(c == 0) return
|
||||
if(c == 1) then
|
||||
if(c == 0) then
|
||||
return
|
||||
else if(c == 1) then
|
||||
h = searchDet-1
|
||||
else
|
||||
l = searchDet+1
|
||||
|
|
@ -498,12 +499,12 @@ subroutine tamise_exc(key, no, n, N_key)
|
|||
BEGIN_DOC
|
||||
! Uncodumented : TODO
|
||||
END_DOC
|
||||
integer,intent(in) :: no, n, N_key
|
||||
integer,intent(in) :: no, n, N_key
|
||||
integer*2,intent(inout) :: key(4, N_key)
|
||||
integer :: k,j
|
||||
integer*2 :: tmp(4)
|
||||
logical :: exc_inf
|
||||
integer :: ni
|
||||
integer :: k,j
|
||||
integer*2 :: tmp(4)
|
||||
logical :: exc_inf
|
||||
integer :: ni
|
||||
|
||||
k = no
|
||||
j = 2*k
|
||||
|
|
@ -633,7 +634,6 @@ END_PROVIDER
|
|||
allocate(A_ind(0:N_det_ref+1, nex), A_val(N_det_ref+1, nex))
|
||||
allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
|
||||
allocate(x(nex), AtB(nex))
|
||||
allocate(A_val_mwen(nex), A_ind_mwen(nex))
|
||||
allocate(N_col(nex), col_shortcut(nex))
|
||||
allocate(x_new(nex))
|
||||
|
||||
|
|
@ -645,7 +645,6 @@ END_PROVIDER
|
|||
AtA_val = 0d0
|
||||
x = 0d0
|
||||
A_val_mwen = 0d0
|
||||
A_ind_mwen = 0
|
||||
N_col = 0
|
||||
col_shortcut = 0
|
||||
|
||||
|
|
@ -689,7 +688,8 @@ END_PROVIDER
|
|||
end do
|
||||
!$OMP END DO
|
||||
deallocate(lref)
|
||||
!$OMP END PARALLEL
|
||||
!$OMP END PARALLEL
|
||||
print *, 'Done building A_val, A_ind'
|
||||
|
||||
AtB = 0d0
|
||||
AtA_size = 0
|
||||
|
|
@ -698,6 +698,8 @@ END_PROVIDER
|
|||
!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
|
||||
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)&
|
||||
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
|
||||
allocate(A_val_mwen(nex), A_ind_mwen(nex))
|
||||
A_ind_mwen = 0
|
||||
!$OMP DO schedule(dynamic, 100)
|
||||
do at_row = 1, nex
|
||||
wk = 0
|
||||
|
|
@ -711,10 +713,10 @@ END_PROVIDER
|
|||
r1 = 1
|
||||
r2 = 1
|
||||
do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
|
||||
if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
|
||||
r1 = r1+1
|
||||
else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
|
||||
if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
|
||||
r2 = r2+1
|
||||
else if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
|
||||
r1 = r1+1
|
||||
else
|
||||
t = t - A_val(r1, at_row) * A_val(r2, a_col)
|
||||
r1 = r1+1
|
||||
|
|
@ -748,7 +750,8 @@ END_PROVIDER
|
|||
!$OMP END CRITICAL
|
||||
end if
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END DO NOWAIT
|
||||
deallocate (A_ind_mwen, A_val_mwen)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
if(AtA_size > size(AtA_val)) stop "SIZA"
|
||||
|
|
@ -807,14 +810,18 @@ END_PROVIDER
|
|||
|
||||
if(res < 1d-8) exit
|
||||
end do
|
||||
|
||||
! rho_mrcc now contains A.X
|
||||
|
||||
norm = 0.d0
|
||||
do i=1,N_det_non_ref
|
||||
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
|
||||
enddo
|
||||
! Norm now contains the norm of A.X
|
||||
|
||||
do i=1,N_det_ref
|
||||
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
|
||||
enddo
|
||||
! Norm now contains the norm of Psi + A.X
|
||||
|
||||
print *, k, "res : ", res, "norm : ", sqrt(norm)
|
||||
|
||||
|
|
@ -826,30 +833,46 @@ END_PROVIDER
|
|||
if (rho_mrcc(i,s) == 0.d0) then
|
||||
rho_mrcc(i,s) = 1.d-32
|
||||
endif
|
||||
|
||||
! f is such that f.\tilde{c_i} = c_i
|
||||
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
|
||||
|
||||
! Avoid numerical instabilities
|
||||
f = min(f,2.d0)
|
||||
f = max(f,-2.d0)
|
||||
|
||||
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
|
||||
rho_mrcc(i,s) = f
|
||||
enddo
|
||||
! norm now contains the norm of |T.Psi_0>
|
||||
! rho_mrcc now contains the f factors
|
||||
|
||||
f = 1.d0/norm
|
||||
norm = 0.d0
|
||||
do i=1,N_det_non_ref
|
||||
norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
|
||||
enddo
|
||||
f = dsqrt(f*norm)
|
||||
! f now contains 1/ <T.Psi_0|T.Psi_0>
|
||||
|
||||
print *, 'norm of |T Psi_0> = ', norm*f*f
|
||||
norm = 1.d0
|
||||
do i=1,N_det_ref
|
||||
norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
|
||||
enddo
|
||||
! norm now contains <Psi_SD|Psi_SD>
|
||||
f = dsqrt(f*norm)
|
||||
! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
|
||||
|
||||
norm = norm*f
|
||||
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
|
||||
|
||||
do i=1,N_det_ref
|
||||
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
|
||||
enddo
|
||||
|
||||
do i=1,N_det_non_ref
|
||||
rho_mrcc(i,s) = rho_mrcc(i,s) * f
|
||||
enddo
|
||||
! rho_mrcc now contains the product of the scaling factors and the
|
||||
! normalization constant
|
||||
|
||||
end do
|
||||
|
||||
print *, "done"
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
@ -857,13 +880,17 @@ BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
|
|||
integer :: s,i,j
|
||||
double precision, external :: get_dij_index
|
||||
print *, "computing amplitudes..."
|
||||
!$OMP PARALLEL DEFAULT(shared) PRIVATE(s,i,j)
|
||||
do s=1, N_states
|
||||
!$OMP DO
|
||||
do i=1, N_det_non_ref
|
||||
do j=1, N_det_ref
|
||||
dij(j, i, s) = get_dij_index(j, i, s, N_int)
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
end do
|
||||
!$OMP END PARALLEL
|
||||
print *, "done computing amplitudes"
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -876,10 +903,9 @@ double precision function get_dij_index(II, i, s, Nint)
|
|||
double precision :: HIi, phase
|
||||
|
||||
if(lambda_type == 0) then
|
||||
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
|
||||
! get_dij_index = get_dij_index * rho_mrcc(i,s)
|
||||
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
|
||||
get_dij_index = get_dij_index * rho_mrcc(i,s) * phase
|
||||
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
|
||||
get_dij_index = get_dij_index * rho_mrcc(i,s)
|
||||
else
|
||||
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
|
||||
get_dij_index = HIi * lambda_mrcc(s, i)
|
||||
|
|
@ -1059,18 +1085,20 @@ subroutine apply_hole_local(det, exc, res, ok, Nint)
|
|||
res = det
|
||||
|
||||
if(h1 /= 0) then
|
||||
ii = (h1-1)/bit_kind_size + 1
|
||||
pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||
ii = (h1-1)/bit_kind_size + 1
|
||||
pos = iand(h1-1,bit_kind_size-1) ! mod 64
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) then
|
||||
return
|
||||
endif
|
||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||
end if
|
||||
|
||||
ii = (h2-1)/bit_kind_size + 1
|
||||
pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||
|
||||
|
||||
ii = (h2-1)/bit_kind_size + 1
|
||||
pos = iand(h2-1,bit_kind_size-1) ! mod 64
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) then
|
||||
return
|
||||
endif
|
||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
|
@ -1094,16 +1122,20 @@ subroutine apply_particle_local(det, exc, res, ok, Nint)
|
|||
res = det
|
||||
|
||||
if(p1 /= 0) then
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) then
|
||||
return
|
||||
endif
|
||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||
end if
|
||||
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) then
|
||||
return
|
||||
endif
|
||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||
|
||||
|
||||
ok = .true.
|
||||
|
|
|
|||
|
|
@ -1,3 +1,5 @@
|
|||
program overwrite_w_cas
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
call extract_ref
|
||||
end
|
||||
|
|
|
|||
|
|
@ -57,7 +57,7 @@ program dressed_dmc
|
|||
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 write_spindeterminants
|
||||
|
|
|
|||
|
|
@ -101,6 +101,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
|
|||
print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
TOUCH psi_det psi_coef
|
||||
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
|
||||
if (rc /= size_energy*8) then
|
||||
|
|
@ -110,11 +111,12 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
|
|||
|
||||
if (N_det_generators_read > 0) then
|
||||
N_det_generators = N_det_generators_read
|
||||
TOUCH N_det_generators
|
||||
endif
|
||||
if (N_det_selectors_read > 0) then
|
||||
N_det_selectors = N_det_selectors_read
|
||||
TOUCH N_det_selectors
|
||||
endif
|
||||
SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -3,3 +3,31 @@ type: Positive_int
|
|||
doc: lambda type
|
||||
interface: ezfio,provider,ocaml
|
||||
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
|
||||
n_it_mrcc_max = 10
|
||||
thresh_mrcc = thresh_dressed_ci
|
||||
n_it_mrcc_max = n_it_max_dressed_ci
|
||||
|
||||
if(n_it_mrcc_max == 1) then
|
||||
do j=1,N_states_diag
|
||||
|
|
@ -48,8 +48,8 @@ subroutine run(N_st,energy)
|
|||
E_new = sum(ci_energy_dressed)
|
||||
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
|
||||
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
|
||||
if (iteration >= n_it_mrcc_max) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
|
@ -184,7 +184,7 @@ subroutine run_pt2_old(N_st,energy)
|
|||
print *, '-----'
|
||||
|
||||
|
||||
! call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -238,5 +238,7 @@ subroutine run_pt2(N_st,energy)
|
|||
print *, 'E+PT2 = ', energy+pt2
|
||||
print *, '-----'
|
||||
|
||||
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -4,12 +4,12 @@
|
|||
use bitmasks
|
||||
use f77_zmq
|
||||
|
||||
subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
||||
subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
|
||||
|
||||
implicit none
|
||||
|
||||
|
||||
integer , intent(in) :: blockb, blocke, bs
|
||||
integer , intent(in) :: blockb, bs, blockb2, istep
|
||||
integer , intent(inout) :: N
|
||||
integer , intent(inout) :: idx(bs)
|
||||
double precision , intent(inout) :: vt(N_states_diag, bs)
|
||||
|
|
@ -20,11 +20,12 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||
double precision :: s2, hij
|
||||
logical, allocatable :: wrotten(:)
|
||||
|
||||
|
||||
allocate(wrotten(bs))
|
||||
wrotten = .false.
|
||||
PROVIDE dav_det
|
||||
|
||||
do sh = blockb, blocke
|
||||
ii=0
|
||||
sh = blockb
|
||||
do sh2=1,shortcut_(0,1)
|
||||
exa = 0
|
||||
do ni=1,N_int
|
||||
|
|
@ -32,7 +33,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||
end do
|
||||
if(exa > 2) cycle
|
||||
|
||||
do i=shortcut_(sh,1),shortcut_(sh+1,1)-1
|
||||
do i=blockb2+shortcut_(sh,1),shortcut_(sh+1,1)-1, istep
|
||||
ii = i - shortcut_(blockb,1) + 1
|
||||
|
||||
org_i = sort_idx_(i,1)
|
||||
|
|
@ -48,8 +49,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||
ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
|
||||
end do
|
||||
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 i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
|
||||
if(.not. wrotten(ii)) then
|
||||
wrotten(ii) = .true.
|
||||
idx(ii) = org_i
|
||||
|
|
@ -64,39 +65,39 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
do sh=blockb,min(blocke, shortcut_(0,2))
|
||||
do sh2=sh, shortcut_(0,2), shortcut_(0,1)*51
|
||||
do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
|
||||
ii += 1
|
||||
org_i = sort_idx_(i,2)
|
||||
do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
|
||||
if(i == j) cycle
|
||||
org_j = sort_idx_(j,2)
|
||||
ext = 0
|
||||
do ni=1,N_int
|
||||
ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
|
||||
if (blockb <= shortcut_(0,2)) then
|
||||
sh=blockb
|
||||
do sh2=sh, shortcut_(0,2), shortcut_(0,1)
|
||||
do i=blockb2+shortcut_(sh2,2),shortcut_(sh2+1,2)-1, istep
|
||||
ii += 1
|
||||
org_i = sort_idx_(i,2)
|
||||
do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
|
||||
if(i == j) cycle
|
||||
org_j = sort_idx_(j,2)
|
||||
ext = 0
|
||||
do ni=1,N_int
|
||||
ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
|
||||
end do
|
||||
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)
|
||||
if(.not. wrotten(ii)) then
|
||||
wrotten(ii) = .true.
|
||||
idx(ii) = org_i
|
||||
vt (:,ii) = 0d0
|
||||
st (:,ii) = 0d0
|
||||
end if
|
||||
do istate=1,N_states_diag
|
||||
vt (istate,ii) += hij*dav_ut(istate,org_j)
|
||||
st (istate,ii) += s2*dav_ut(istate,org_j)
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
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)
|
||||
if(.not. wrotten(ii)) then
|
||||
wrotten(ii) = .true.
|
||||
idx(ii) = org_i
|
||||
vt (:,ii) = 0d0
|
||||
st (:,ii) = 0d0
|
||||
end if
|
||||
do istate=1,N_states_diag
|
||||
vt (istate,ii) += hij*dav_ut(istate,org_j)
|
||||
st (istate,ii) += s2*dav_ut(istate,org_j)
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
N=0
|
||||
do i=1,bs
|
||||
|
|
@ -107,16 +108,17 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
|||
st(:,N) = st(:,i)
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
||||
subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
|
||||
implicit none
|
||||
|
||||
|
||||
integer , intent(in) :: blockb, blocke
|
||||
integer , intent(in) :: N
|
||||
integer , intent(in) :: idx(N)
|
||||
double precision , intent(in) :: vt(N_states_diag, N)
|
||||
|
|
@ -138,28 +140,48 @@ subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
|||
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
|
||||
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")
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blocke)
|
||||
subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blockb2, istep)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket
|
||||
integer ,intent(in) :: blockb, blocke
|
||||
integer ,intent(in) :: blockb, blockb2, istep
|
||||
character*(512) :: task
|
||||
|
||||
|
||||
write(task,*) blockb, blocke
|
||||
write(task,*) blockb, blockb2, istep
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket, task)
|
||||
end subroutine
|
||||
|
||||
|
|
@ -188,7 +210,7 @@ subroutine davidson_run_slave(thread,iproc)
|
|||
|
||||
integer, intent(in) :: thread, iproc
|
||||
|
||||
integer :: worker_id, task_id, blockb, blocke
|
||||
integer :: worker_id, task_id, blockb
|
||||
character*(512) :: task
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
|
|
@ -228,7 +250,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
|||
character*(512) :: task
|
||||
|
||||
|
||||
integer :: blockb, blocke
|
||||
integer :: blockb, blockb2, istep
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
double precision , allocatable :: vt(:,:)
|
||||
|
|
@ -241,10 +263,10 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
|||
do
|
||||
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
|
||||
if(task_id == 0) exit
|
||||
read (task,*) blockb, blocke
|
||||
bs = shortcut_(blocke+1,1) - shortcut_(blockb, 1)
|
||||
read (task,*) blockb, blockb2, istep
|
||||
bs = shortcut_(blockb+1,1) - shortcut_(blockb, 1)
|
||||
do i=blockb, shortcut_(0,2), shortcut_(0,1)
|
||||
do j=i, min(i+blocke-blockb, shortcut_(0,2))
|
||||
do j=i, min(i, shortcut_(0,2))
|
||||
bs += shortcut_(j+1,2) - shortcut_(j, 2)
|
||||
end do
|
||||
end do
|
||||
|
|
@ -255,11 +277,11 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
|||
allocate(st(N_states_diag, bs))
|
||||
end if
|
||||
|
||||
call davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
||||
|
||||
call davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
|
||||
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, blockb2, N, idx, vt, st, task_id)
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
|
@ -340,28 +362,28 @@ 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
|
||||
implicit none
|
||||
|
||||
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
|
||||
integer :: LDA
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
|
||||
|
||||
integer :: blockb, blocke
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
|
||||
double precision , allocatable :: st(:,:)
|
||||
double precision ,intent(inout) :: v0(LDA, N_states_diag)
|
||||
double precision ,intent(inout) :: s0(LDA, N_states_diag)
|
||||
|
||||
integer :: more, task_id, taskn
|
||||
|
||||
integer :: blockb, blocke
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
|
||||
double precision , allocatable :: st(:,:)
|
||||
|
||||
integer :: msize
|
||||
|
||||
msize = (max_workload + max_blocksize)*2
|
||||
msize = (1 + max_blocksize)*2
|
||||
allocate(idx(msize))
|
||||
allocate(vt(N_states_diag, msize))
|
||||
allocate(st(N_states_diag, msize))
|
||||
|
|
@ -376,32 +398,41 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
|
|||
do while (more == 1)
|
||||
call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
|
||||
!DIR$ FORCEINLINE
|
||||
call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
||||
call davidson_collect(N, idx, vt, st , v0t, s0t)
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
||||
end do
|
||||
deallocate(idx,vt,st)
|
||||
|
||||
call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
|
||||
call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
|
||||
integer :: i,j
|
||||
!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)
|
||||
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
|
||||
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) :: zmq_collector
|
||||
integer(ZMQ_PTR) :: zmq_collector
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
|
||||
integer :: i
|
||||
integer, external :: omp_get_thread_num
|
||||
|
||||
double precision , intent(inout) :: v0(dav_size, N_states_diag)
|
||||
double precision , intent(inout) :: s0(dav_size, N_states_diag)
|
||||
double precision , intent(inout) :: v0(LDA, N_states_diag)
|
||||
double precision , intent(inout) :: s0(LDA, N_states_diag)
|
||||
|
||||
call zmq_set_running(zmq_to_qp_run_socket)
|
||||
|
||||
|
|
@ -412,19 +443,20 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
|
|||
|
||||
PROVIDE nproc
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+2)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
|
||||
call end_zmq_to_qp_run_socket(zmq_collector)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
call davidson_miniserver_end()
|
||||
else if(i==1) then
|
||||
call davidson_miniserver_run()
|
||||
else
|
||||
call davidson_slave_inproc(i)
|
||||
endif
|
||||
!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
if (i == 0 ) then
|
||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA)
|
||||
call end_zmq_to_qp_run_socket(zmq_collector)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
call davidson_miniserver_end()
|
||||
else if (i == 1 ) then
|
||||
call davidson_miniserver_run ()
|
||||
else
|
||||
call davidson_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
|
||||
end subroutine
|
||||
|
||||
|
|
@ -505,15 +537,28 @@ end subroutine
|
|||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
|
||||
BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Temporary arrays for parallel davidson
|
||||
!
|
||||
! Touched in davidson_miniserver_get
|
||||
END_DOC
|
||||
dav_det = 0_bit_kind
|
||||
dav_ut = -huge(1.d0)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, dav_size ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Size of the arrays for Davidson
|
||||
!
|
||||
! Touched in davidson_miniserver_get
|
||||
END_DOC
|
||||
dav_size = 1
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -26,10 +26,10 @@ program davidson_slave
|
|||
|
||||
print *, 'Davidson slave running'
|
||||
|
||||
! !$OMP PARALLEL PRIVATE(i)
|
||||
!i = omp_get_thread_num()
|
||||
call davidson_slave_tcp(0)
|
||||
!!$OMP END PARALLEL
|
||||
!$OMP PARALLEL PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
call davidson_slave_tcp(i)
|
||||
!$OMP END PARALLEL
|
||||
end do
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine davidson_diag_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_diag,Nint,iunit)
|
||||
subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,iunit)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -22,7 +22,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_diag,Nin
|
|||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, iunit
|
||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
double precision, intent(out) :: energies(N_st), s2_out(N_st)
|
||||
double precision, allocatable :: H_jj(:), S2_jj(:)
|
||||
|
||||
double precision :: diag_h_mat_elem
|
||||
|
|
@ -46,6 +46,9 @@ subroutine davidson_diag_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_diag,Nin
|
|||
!$OMP END PARALLEL
|
||||
|
||||
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
|
||||
do i=1,N_st_diag
|
||||
s2_out(i) = S2_jj(i)
|
||||
enddo
|
||||
deallocate (H_jj,S2_jj)
|
||||
end
|
||||
|
||||
|
|
@ -79,7 +82,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
|
||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||
double precision, intent(in) :: H_jj(sze), S2_jj(sze)
|
||||
double precision, intent(in) :: H_jj(sze)
|
||||
double precision, intent(inout) :: S2_jj(sze)
|
||||
integer, intent(in) :: iunit
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||
double precision, intent(out) :: energies(N_st_diag)
|
||||
|
|
@ -200,7 +204,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
do while (.not.converged)
|
||||
|
||||
do k=1,N_st_diag
|
||||
|
|
@ -239,12 +243,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! enddo
|
||||
! enddo
|
||||
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
|
||||
0.d0, h(1,shift+1), size(h,1))
|
||||
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), S(1,shift+1), size(S,1), &
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), S(1,shift+1), size(S,1), &
|
||||
0.d0, s_(1,shift+1), size(s_,1))
|
||||
|
||||
! Diagonalize h
|
||||
|
|
@ -254,14 +258,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! Compute S2 for each eigenvector
|
||||
! -------------------------------
|
||||
|
||||
call dgemm('N','N',shift2,shift2,shift2, &
|
||||
1.d0, s_, size(s_,1), y, size(y,1), &
|
||||
call dgemm('N','N',shift2,shift2,shift2, &
|
||||
1.d0, s_, size(s_,1), y, size(y,1), &
|
||||
0.d0, s_tmp, size(s_tmp,1))
|
||||
|
||||
call dgemm('T','N',shift2,shift2,shift2, &
|
||||
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||
|
||||
call dgemm('T','N',shift2,shift2,shift2, &
|
||||
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||
0.d0, s_, size(s_,1))
|
||||
|
||||
|
||||
do k=1,shift2
|
||||
s2(k) = s_(k,k) + S_z2_Sz
|
||||
enddo
|
||||
|
|
@ -326,8 +330,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! enddo
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
|
||||
R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
|
||||
enddo
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(R(1,k),sze)
|
||||
|
|
@ -367,10 +371,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
!
|
||||
! do l=1,k-1
|
||||
! c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),sze)
|
||||
|
|
@ -379,7 +383,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
|
||||
call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
|
|
|
|||
|
|
@ -59,13 +59,13 @@ END_PROVIDER
|
|||
! size(CI_eigenvectors,1), &
|
||||
! N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
|
||||
!
|
||||
call davidson_diag_HS2(psi_det,CI_eigenvectors, &
|
||||
! call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,&
|
||||
! min(N_det,N_states_diag),size(CI_eigenvectors,1))
|
||||
|
||||
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, &
|
||||
size(CI_eigenvectors,1),CI_electronic_energy, &
|
||||
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
|
||||
|
||||
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,&
|
||||
min(N_det,N_states_diag),size(CI_eigenvectors,1))
|
||||
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
|
||||
enddo
|
||||
deallocate (H_jj, v_0)
|
||||
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, 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 = N_states_diag ! align_double(N_st)
|
||||
N_st_8 = align_double(N_st)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
!deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
||||
|
|
@ -200,76 +200,82 @@ 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 :: i0, j0
|
||||
|
||||
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
||||
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
||||
integer, allocatable :: shortcut(:,:), sort_idx(:)
|
||||
integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
|
||||
integer(bit_kind) :: sorted_i(Nint)
|
||||
|
||||
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
integer :: workload, blockb, blocke
|
||||
integer :: blockb, blockb2, istep
|
||||
double precision :: ave_workload, workload
|
||||
|
||||
integer(ZMQ_PTR) :: handler
|
||||
|
||||
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 == N_int)
|
||||
ASSERT (n>0)
|
||||
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))
|
||||
|
||||
v_0 = 0.d0
|
||||
s_0 = 0.d0
|
||||
|
||||
if(n /= N_det) stop "n /= N_det"
|
||||
|
||||
do i=1,n
|
||||
do istate=1,N_st
|
||||
ut(istate,i) = u_0(i,istate)
|
||||
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_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), 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, sort_idx, shortcut(0,2), version, n, Nint)
|
||||
|
||||
dav_size = n
|
||||
touch dav_size
|
||||
dav_det = psi_det
|
||||
dav_ut = ut
|
||||
|
||||
workload = 0
|
||||
blockb = shortcut(0,1)
|
||||
blocke = blockb
|
||||
call davidson_init(handler)
|
||||
call davidson_init(handler,n,N_st_8,ut)
|
||||
|
||||
|
||||
ave_workload = 0.d0
|
||||
do sh=1,shortcut(0,1)
|
||||
ave_workload += shortcut(0,1)
|
||||
ave_workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
do i=sh, shortcut(0,2), shortcut(0,1)
|
||||
do j=i, min(i, shortcut(0,2))
|
||||
ave_workload += (shortcut(j+1,2) - shortcut(j, 2))**2
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
ave_workload = ave_workload/dble(shortcut(0,1))
|
||||
|
||||
|
||||
do sh=shortcut(0,1),1,-1
|
||||
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
if(workload > max_workload) then
|
||||
blocke = sh
|
||||
call davidson_add_task(handler, blocke, blockb)
|
||||
blockb = sh-1
|
||||
workload = 0
|
||||
end if
|
||||
workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
do i=sh, shortcut(0,2), shortcut(0,1)
|
||||
do j=i, min(i, shortcut(0,2))
|
||||
workload += (shortcut(j+1,2) - shortcut(j, 2))**2
|
||||
end do
|
||||
end do
|
||||
istep = 1+ int(0.5d0*workload/ave_workload)
|
||||
do blockb2=0, istep-1
|
||||
call davidson_add_task(handler, sh, blockb2, istep)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
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 i=1,n
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(shortcut, sort_idx, sorted, version)
|
||||
deallocate(ut)
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, max_workload ]
|
||||
max_workload = 1000
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -364,7 +364,7 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
|
|||
integer(key_kind) :: idx
|
||||
type(map_type), intent(inout) :: map
|
||||
real(integral_kind) :: tmp
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
|
||||
if ( (i >= mo_integrals_cache_min) .and. &
|
||||
(j >= mo_integrals_cache_min) .and. &
|
||||
(k >= mo_integrals_cache_min) .and. &
|
||||
|
|
@ -393,7 +393,7 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
|
|||
integer(key_kind) :: idx
|
||||
type(map_type), intent(inout) :: map
|
||||
real(integral_kind) :: tmp
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
|
||||
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
|
||||
double precision, external :: get_mo_bielec_integral
|
||||
!DIR$ FORCEINLINE
|
||||
|
|
@ -411,7 +411,7 @@ double precision function mo_bielec_integral(i,j,k,l)
|
|||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
|
||||
!DIR$ FORCEINLINE
|
||||
mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
return
|
||||
|
|
|
|||
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
|
||||
|
||||
with open('bats/qp.bats','r') as f:
|
||||
import sys
|
||||
|
||||
with open(sys.argv[1],'r') as f:
|
||||
raw_data = f.read()
|
||||
|
||||
output = []
|
||||
|
|
|
|||
|
|
@ -1,18 +1,39 @@
|
|||
#!/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_TASK_DEBUG=1
|
||||
|
||||
BATS_FILE=bats/qp.bats
|
||||
|
||||
rm -rf work output
|
||||
|
||||
if [[ "$1" == "-v" ]]
|
||||
then
|
||||
echo "Verbose mode"
|
||||
./bats_to_sh.py $BATS_FILE | bash
|
||||
else
|
||||
bats $BATS_FILE
|
||||
fi
|
||||
|
||||
for BATS_FILE in $LIST
|
||||
do
|
||||
echo
|
||||
echo "-~-~-~-~-~-~"
|
||||
echo
|
||||
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