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:
|
||||
|
||||
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
|
||||
- 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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||||
|
||||
[![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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||||
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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.
|
||||
|
||||
##### Fix
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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, 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)
|
||||
deallocate(H_matrix)
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integer :: i,j
|
||||
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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|
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if (N_det > N_det_max) then
|
||||
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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|
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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
|
||||
if (N_det > N_det_max) then
|
||||
N_det = N_det_max
|
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touch N_det psi_det psi_coef
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call diagonalize_CI
|
||||
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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||||
|
||||
|
||||
|
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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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|
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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
|
||||
|
||||
|
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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||||
|
||||
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
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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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|
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call provide_everything
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|
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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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|
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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|
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do
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|
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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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|
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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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|
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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)
|
||||
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)
|
||||
i = omp_get_thread_num()
|
||||
call davidson_slave_tcp(i)
|
||||
!$OMP END PARALLEL
|
||||
print *, 'Davidson done'
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|
||||
endif
|
||||
|
||||
end do
|
||||
end
|
||||
|
||||
subroutine update_energy(energy)
|
||||
implicit none
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||||
double precision, intent(in) :: energy(N_states_diag)
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||||
BEGIN_DOC
|
||||
! Update energy when it is received from ZMQ
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||||
END_DOC
|
||||
integer :: j,k
|
||||
do j=1,N_states
|
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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
|
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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) :: zmq_to_qp_run_socket
|
||||
double precision :: energy(N_states_diag)
|
||||
character*(64) :: states(2)
|
||||
character*(64) :: states(1)
|
||||
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)
|
||||
call wait_for_states(states,zmq_state,1)
|
||||
|
||||
if(trim(zmq_state) == 'Stopped') then
|
||||
|
||||
@ -52,24 +51,10 @@ subroutine run_wf
|
||||
|
||||
!$OMP PARALLEL PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
call selection_dressing_slave_tcp(i, energy)
|
||||
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(0)
|
||||
!!$OMP END PARALLEL
|
||||
print *, 'Davidson done'
|
||||
|
||||
endif
|
||||
|
||||
end do
|
||||
@ -98,7 +83,7 @@ subroutine update_energy(energy)
|
||||
call write_double(6,ci_energy,'Energy')
|
||||
end
|
||||
|
||||
subroutine selection_dressing_slave_tcp(i,energy)
|
||||
subroutine selection_slave_tcp(i,energy)
|
||||
implicit none
|
||||
double precision, intent(in) :: energy(N_states_diag)
|
||||
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
|
||||
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))
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
N_det_selectors = N_det_selectors_read
|
||||
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
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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)))
|
||||
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
|
||||
@ -60,6 +60,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
||||
vt (istate,ii) += hij*dav_ut(istate,org_j)
|
||||
st (istate,ii) += s2*dav_ut(istate,org_j)
|
||||
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
|
||||
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 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
|
||||
ii += 1
|
||||
org_i = sort_idx_(i,2)
|
||||
@ -88,6 +90,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
||||
vt (:,ii) = 0d0
|
||||
st (:,ii) = 0d0
|
||||
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
|
||||
vt (istate,ii) += hij*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)
|
||||
end if
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -138,13 +143,33 @@ 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
|
||||
|
||||
|
||||
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
|
||||
|
||||
touch dav_size dav_det dav_ut
|
||||
call new_parallel_job(zmq_to_qp_run_socket,"davidson")
|
||||
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 davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
|
||||
end do
|
||||
|
||||
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
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
integer :: LDA
|
||||
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)
|
||||
double precision ,intent(inout) :: v0(LDA, N_states_diag)
|
||||
double precision ,intent(inout) :: s0(LDA, N_states_diag)
|
||||
|
||||
integer :: more, task_id
|
||||
integer :: more, task_id, taskn
|
||||
|
||||
|
||||
integer :: blockb, blocke
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
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
|
||||
|
||||
@ -381,27 +407,36 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
|
||||
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 +447,20 @@ 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 +541,28 @@ 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
|
||||
|
||||
|
||||
|
@ -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) ]
|
||||
@ -200,8 +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 :: 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
|
||||
@ -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
|
||||
|
||||
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)
|
||||
|
||||
dav_size = n
|
||||
touch dav_size
|
||||
dav_det = psi_det
|
||||
dav_ut = ut
|
||||
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)
|
||||
|
||||
workload = 0
|
||||
blockb = shortcut(0,1)
|
||||
blocke = blockb
|
||||
call davidson_init(handler)
|
||||
call davidson_init(handler,n,N_st_8,ut)
|
||||
do sh=shortcut(0,1),1,-1
|
||||
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
if(workload > max_workload) then
|
||||
@ -256,8 +249,7 @@ 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
|
||||
|
||||
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
|
||||
@ -265,6 +257,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
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
|
||||
|
||||
|
||||
|
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