LCPQ
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quantum_package
mirror of https://github.com/LCPQ/quantum_package
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Modifs Manus

This commit is contained in:
Emmanuel Giner 2017-10-27 12:20:00 +02:00
parent b0ff7d934d
commit b447da300e
34 changed files with 2354 additions and 874 deletions
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2
config/ifort.cfg
View File

@ -7,7 +7,7 @@
#
[COMMON]
FC : ifort
LAPACK_LIB : -mkl=parallel
LAPACK_LIB : -mkl=sequential
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32

16
plugins/All_singles/H_apply.irp.f
View File

@ -8,6 +8,22 @@ s.unset_skip()
s.filter_only_1h1p()
print s
s = H_apply("just_2p")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.filter_only_2p()
print s
s = H_apply("just_1p")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.filter_only_1p()
print s
s = H_apply("just_1h_1p_singles",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()

2
plugins/All_singles/all_singles.irp.f
View File

@ -15,7 +15,7 @@ subroutine routine
integer :: N_st, degree
double precision,allocatable :: E_before(:)
integer :: n_det_before
N_st = N_states_diag
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
i = 0
print*,'N_det = ',N_det

2
plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f
View File

@ -110,7 +110,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter)
call update_density_matrix_osoci
enddo
if(.True.)then
if(.False.)then
print*,''
print*,'DOING THEN THE MLCT !!'
print*,'Threshold_mlct = ',threshold_mlct

421
plugins/Full_CI_ZMQ/README.rst
View File

@ -10,7 +10,6 @@ Needed Modules
* `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>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_
Documentation
=============
@ -18,19 +17,43 @@ Documentation
.. by the `update_README.py` script.
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
`add_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L410>`_
Undocumented
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L704>`_
Get a task from the task server
`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L19>`_
`add_task_to_taskserver_recv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L761>`_
Get a task from the task server
`add_task_to_taskserver_send <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L736>`_
Get a task from the task server
`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L31>`_
Undocumented
`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L35>`_
Undocumented
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
`bitstring_to_list_in_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1150>`_
Gives the inidices(+1) of the bits set to 1 in the bit string
`comb_step <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L438>`_
Undocumented
`comb_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L322>`_
Undocumented
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L621>`_
Connect to the task server and obtain the worker ID
@ -38,241 +61,135 @@ Documentation
Undocumented
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
`delete_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L18>`_
Undocumented
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L664>`_
Disconnect from the task server
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
`do_carlo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L112>`_
Undocumented
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L583>`_
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L419>`_
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L424>`_
Terminate socket on which the results are sent.
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L437>`_
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L444>`_
Terminate socket on which the results are sent.
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L456>`_
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L470>`_
Terminate socket on which the results are sent.
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L401>`_
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L404>`_
Terminate socket on which the results are sent.
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L790>`_
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L890>`_
Terminate the socket from the application to qp_run
`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f#L1>`_
Undocumented
`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L558>`_
Undocumented
`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
`first_det_of_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L440>`_
Undocumented
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
`first_det_of_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L439>`_
Undocumented
`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
`fragment_count <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L3>`_
Number of fragments for the deterministic part
`fragment_first <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L1>`_
Undocumented
`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
`get_carlo_workbatch <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L362>`_
Undocumented
`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
`get_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L392>`_
Undocumented
`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1004>`_
Undocumented
`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L832>`_
Undocumented
`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L714>`_
Undocumented
`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
`get_first_tooth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L329>`_
Undocumented
`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L251>`_
Undocumented
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L185>`_
Undocumented
`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L126>`_
Undocumented
`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L46>`_
Undocumented
`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L104>`_
Undocumented
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L836>`_
Get a task from the task server
h_apply_fci
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`initialize_pt2_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/energy.irp.f#L1>`_
If true, initialize pt2_E0_denominator
h_apply_fci_diexc
`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L12>`_
Undocumented
h_apply_fci_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L50>`_
Merges the selection buffers b1 and b2 into b2
h_apply_fci_diexcp
Undocumented
h_apply_fci_mono
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_mono_diexc
Undocumented
h_apply_fci_mono_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_mono_diexcp
Undocumented
h_apply_fci_mono_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_no_selection
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_no_selection_diexc
Undocumented
h_apply_fci_no_selection_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_no_selection_diexcp
Undocumented
h_apply_fci_no_selection_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_no_skip
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_no_skip_diexc
Undocumented
h_apply_fci_no_skip_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_no_skip_diexcp
Undocumented
h_apply_fci_no_skip_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_pt2
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_pt2_collector
Collects results from the selection in an array of generators
h_apply_fci_pt2_diexc
Undocumented
h_apply_fci_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_pt2_diexcp
Undocumented
h_apply_fci_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_pt2_slave
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_pt2_slave_inproc
Computes a buffer using threads
h_apply_fci_pt2_slave_tcp
Computes a buffer over the network
`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
Undocumented
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L506>`_
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L164>`_
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L161>`_
Socket on which the collector and the main communicate
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L224>`_
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L221>`_
Socket on which the results are sent. If thread is 1, use inproc
@ -280,68 +197,120 @@ h_apply_fci_pt2_slave_tcp
Socket on which the results are sent. If thread is 1, use inproc
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L360>`_
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L363>`_
Socket to read the state published by the Task server
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L126>`_
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L123>`_
Socket on which the qp_run process replies
`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1064>`_
Undocumented
`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1080>`_
Undocumented
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L15>`_
Undocumented
`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
`pt2_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L147>`_
Undocumented
`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
`pt2_cweight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L436>`_
Undocumented
`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
`pt2_cweight_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L437>`_
Undocumented
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
`pt2_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/energy.irp.f#L9>`_
E0 in the denominator of the PT2
`pt2_find <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L295>`_
Undocumented
`pt2_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_slave.irp.f#L1>`_
Helper program to compute the PT2 in distributed mode.
`pt2_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L140>`_
Undocumented
`pt2_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_slave.irp.f#L68>`_
Undocumented
`pt2_stoch <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch.irp.f#L1>`_
Undocumented
`pt2_weight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L435>`_
Undocumented
`pt2_weight_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L502>`_
Inverse of pt2_weight array
`pt2_workload <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L159>`_
Undocumented
`pull_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L125>`_
Undocumented
`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L142>`_
Undocumented
`push_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L88>`_
Undocumented
`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L88>`_
Undocumented
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L16>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L67>`_
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L64>`_
Socket which pulls the results (2)
`run_pt2_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L2>`_
Undocumented
`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
Undocumented
`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L19>`_
`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L20>`_
Undocumented
`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L72>`_
Undocumented
`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
Undocumented
`select_singles_and_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L280>`_
WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
Select determinants connected to i_det by H
`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L78>`_
Undocumented
@ -349,113 +318,109 @@ h_apply_fci_pt2_slave_tcp
Helper program to compute the PT2 in distributed mode.
`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L160>`_
`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L71>`_
Undocumented
`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
`size_tbc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L354>`_
Size of the tbc array
`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L107>`_
Undocumented
`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L623>`_
Undocumented
`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1106>`_
Undocumented
`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
Undocumented
`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
Undocumented
`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
Undocumented
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L81>`_
Address of the master qp_run socket
Example : tcp://130.120.229.139:12345
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L708>`_
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L807>`_
Get a task from the task server
`update_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L63>`_
Update energy when it is received from ZMQ
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/var_pt2_ratio.irp.f#L1>`_
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L955>`_
Undocumented
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L855>`_
Undocumented
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L879>`_
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L979>`_
Wait for the ZMQ state to be ready
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L907>`_
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1007>`_
Wait for the ZMQ state to be ready
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L8>`_
`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L780>`_
Aborts a running parallel computation
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L4>`_
Context for the ZeroMQ library
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L813>`_
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L913>`_
When a task is done, it has to be removed from the list of tasks on the qp_run
queue. This guarantees that the results have been received in the pull.
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L113>`_
`zmq_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L5>`_
Context for the ZeroMQ library
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L110>`_
Return the value of the ZMQ port from the corresponding integer
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L20>`_
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L17>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L109>`_
`zmq_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L6>`_
Undocumented
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L530>`_
`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L1>`_
Undocumented
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L553>`_
Set the job to Running in QP-run
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L42>`_
Socket which pulls the results (2)
`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L47>`_
`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L44>`_
Socket which pulls the results (2)
`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L44>`_
`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L41>`_
Socket which pulls the results (2)
`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L48>`_
`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
Socket which pulls the results (2)
`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L43>`_
Socket which pulls the results (2)
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L49>`_
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
Socket which pulls the results (2)
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L482>`_
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L498>`_
Threads executing work through the ZeroMQ interface

2
plugins/Full_CI_ZMQ/energy.irp.f
View File

@ -13,6 +13,8 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
END_DOC
if (initialize_pt2_E0_denominator) then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
! pt2_E0_denominator(1) -= nuclear_repulsion
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')

35
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -10,8 +10,9 @@ program fci_zmq
double precision :: hf_energy_ref
logical :: has
double precision :: relative_error
relative_error=1.d-3
double precision :: relative_error, absolute_error
relative_error=PT2_relative_error
absolute_error=PT2_absolute_error
pt2 = -huge(1.d0)
threshold_davidson_in = threshold_davidson
@ -56,6 +57,7 @@ program fci_zmq
double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors
threshold_generators_save = threshold_generators
double precision :: error
correlation_energy_ratio = 0.d0
@ -74,7 +76,7 @@ program fci_zmq
threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_pt2(CI_energy, pt2,relative_error) ! Stochastic PT2
call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
@ -102,7 +104,11 @@ program fci_zmq
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
if (N_states==1) then
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error
else
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
endif
enddo
print *, '-----'
@ -145,6 +151,7 @@ program fci_zmq
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
endif
@ -154,7 +161,7 @@ program fci_zmq
threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_pt2(CI_energy, pt2, relative_error) ! Stochastic PT2
call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
@ -164,9 +171,27 @@ program fci_zmq
SOFT_TOUCH threshold_selectors threshold_generators
call ZMQ_selection(0, pt2) ! Deterministic PT2
endif
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
call dump_fci_iterations_value(N_det,CI_energy(1),pt2(1)) ! This call automatically appends data
endif
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
if (N_states==1) then
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error
else
print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k)
endif
print *, 'error = ',error
enddo
print *, '-----'
end

9
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
View File

@ -16,7 +16,7 @@ subroutine run
integer :: n_det_before, to_select
double precision :: threshold_davidson_in
double precision :: E_CI_before, relative_error
double precision :: E_CI_before, relative_error, absolute_error, eqt
allocate (pt2(N_states))
pt2 = 0.d0
@ -24,13 +24,14 @@ subroutine run
E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
relative_error = -1.d-3
call ZMQ_pt2(E_CI_before, pt2, relative_error)
relative_error = 1.d-9
absolute_error = 1.d-9
call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'PT2 = ', pt2
print *, 'E = ', E_CI_before
print *, 'E+PT2 = ', E_CI_before+pt2
print *, 'E+PT2 = ', E_CI_before+pt2, ' +/- ', eqt
print *, '-----'
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1))
end

19
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -3,7 +3,7 @@ BEGIN_PROVIDER [ integer, fragment_first ]
fragment_first = first_det_of_teeth(1)
END_PROVIDER
subroutine ZMQ_pt2(E, pt2,relative_error)
subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, eqt)
use f77_zmq
use selection_types
@ -13,8 +13,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
type(selection_buffer) :: b
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error, E
double precision, intent(out) :: pt2(N_states)
double precision, intent(in) :: relative_error, absolute_error, E
double precision, intent(out) :: pt2(N_states),eqt
double precision, allocatable :: pt2_detail(:,:), comb(:)
@ -93,7 +93,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
call pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,eqt)
else
call pt2_slave_inproc(i)
endif
@ -144,7 +144,7 @@ subroutine pt2_slave_inproc(i)
call run_pt2_slave(1,i,pt2_e0_denominator)
end
subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,eqt)
use f77_zmq
use selection_types
use bitmasks
@ -153,11 +153,11 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
integer, intent(in) :: Ncomb
double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
double precision, intent(in) :: comb(Ncomb), relative_error, E
double precision, intent(in) :: comb(Ncomb), relative_error, absolute_error, E
logical, intent(inout) :: computed(N_det_generators)
integer, intent(in) :: tbc(0:size_tbc)
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, intent(out) :: pt2(N_states)
double precision, intent(out) :: pt2(N_states),eqt
type(selection_buffer), intent(inout) :: b
@ -249,7 +249,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
end if
end do
double precision :: E0, avg, eqt, prop
double precision :: E0, avg, prop
call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
if(Nabove(1) < 5d0) cycle
@ -266,10 +266,11 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
eqt = 0.d0
endif
call wall_time(time)
if (dabs(eqt/avg) < relative_error) then
if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error)) then
! Termination
pt2(1) = avg
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
! print*, 'Final statistical error = ',eqt
call zmq_abort(zmq_to_qp_run_socket)
else
if (Nabove(tooth) > Nabove_old) then

98
plugins/Hartree_Fock/README.rst
View File

@ -33,16 +33,16 @@ Documentation
.. by the `update_README.py` script.
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L102>`_
Alpha Fock matrix in AO basis set
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L104>`_
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
Alpha Fock matrix in AO basis set
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L13>`_
Create an MO guess if no MOs are present in the EZFIO directory
Create a MO guess if no MOs are present in the EZFIO directory
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/damping_SCF.irp.f#L1>`_
@ -53,34 +53,38 @@ Documentation
Diagonal Fock matrix in the MO basis
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L95>`_
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L105>`_
diagonal element of the fock matrix calculated as the sum over all the interactions
with all the electrons in the RHF determinant
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
`eigenvalues_fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L73>`_
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
`eigenvectors_fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L74>`_
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
Diagonal Fock matrix in the MO basis
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
Alpha Fock matrix in AO basis set
`extrapolate_fock_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L146>`_
Compute the extrapolated Fock matrix using the DIIS procedure
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L269>`_
Fock matrix on the MO basis
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L327>`_
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L317>`_
Fock matrix in AO basis set
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L85>`_
`fock_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
Alpha Fock matrix in AO basis set
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
Fock matrix on the MO basis
`fock_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L85>`_
Alpha Fock matrix in AO basis set
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L2>`_
@ -115,10 +119,26 @@ Documentation
.br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L389>`_
`fock_matrix_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L261>`_
Fock matrix on the MO basis
`fock_matrix_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L280>`_
Fock matrix on the MO basis
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L378>`_
Undocumented
`fps_spf_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L15>`_
Commutator FPS - SPF
`fps_spf_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L63>`_
Commutator FPS - SPF in MO basis
`guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Huckel_guess.irp.f#L1>`_
Undocumented
@ -135,7 +155,7 @@ Documentation
S^-1 Beta density matrix in the AO basis x S^-1
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L308>`_
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L298>`_
Hartree-Fock energy
@ -143,23 +163,35 @@ Documentation
Build the MOs using the extended Huckel model
`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_
Energy shift on the virtual MOs to improve SCF convergence
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
`localize_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/localize_mos.irp.f#L1>`_
Undocumented
`max_dim_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
Maximum size of the DIIS extrapolation procedure
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
Initial MO guess. Can be [ Huckel | HCore ]
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L139>`_
Maximum number of SCF iterations
`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L120>`_
If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L38>`_
`roothaan_hall_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L1>`_
Roothaan-Hall algorithm for SCF Hartree-Fock calculation
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L37>`_
Run SCF calculation
@ -170,6 +202,26 @@ Documentation
optional: mo_basis.mo_coef
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_
Threshold on the convergence of the Hartree Fock energy
`scf_algorithm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L101>`_
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L158>`_
Threshold on the convergence of the Hartree Fock energy.
`threshold_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
`threshold_diis_nonzero <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L1>`_
If threshold_DIIS is zero, choose sqrt(thresh_scf)
`threshold_overlap_ao_eigenvalues <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
`x_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L140>`_
Matrix X = S^{-1/2} obtained by SVD

171
plugins/MR_wf_analysis/analyze_one_det_connections.irp.f Normal file
View File

@ -0,0 +1,171 @@
program test_wf
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
use bitmasks
implicit none
integer :: iref
print*, 'which reference slater determinant dou you want ?'
read(5,*)iref
integer :: i
double precision :: delta_e,h0i
double precision :: accu_e, hiiref,accu_coef,hij
double precision, allocatable :: contrib(:)
integer, allocatable :: iorder(:)
integer, allocatable :: idx(:)
allocate(idx(0:N_det))
print*, '***********************'
print*, '***********************'
print*, '***********************'
print*, 'You chose that SD :'
call debug_det(psi_det(1,1,iref),N_int)
call get_excitation_degree(ref_bitmask,psi_det(1,1,iref),degree,N_int)
call i_H_j(ref_bitmask,psi_det(1,1,iref),N_int,h0i)
call i_H_j(psi_ref(1,1,iref),psi_det(1,1,iref),N_int,hii)
call get_excitation(ref_bitmask,psi_det(1,1,iref),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'degree =',degree
print*,'phase =',phase
if(degree == 1)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
else if (degree ==2)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
endif
if(degree.ne.0)then
delta_e = hii - ref_bitmask_energy
if(h0i.ne.0.d0)then
if (delta_e > 0.d0) then
coef_2_2 = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * h0i * h0i ))/ h0i
else
coef_2_2 = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * h0i * h0i )) /h0i
endif
endif
endif
print*,'h0i =',h0i
print*,'delta E =',delta_e
print*,'coef 2x2 =',coef_2_2!*psi_coef(1,1)
print*,'amplitude =',psi_coef(iref,1)/psi_coef(1,1)
print*, '***********************'
print*, '***********************'
print*, '***********************'
call filter_connected_i_H_psi0(psi_det,psi_det(1,1,iref),N_int,N_det,idx)
call i_H_j(psi_det(1,1,iref),psi_det(1,1,iref),N_int,hiiref)
print*, 'passed the connection browsing'
allocate(contrib(idx(0)-1),iorder(idx(0)-1))
accu_e = 0.d0
accu_coef = 0.d0
print*, iref
print*, idx(0)
do i = 1, idx(0)
contrib(i) = 0.d0
iorder(i) = idx(i)
if(idx(i)==iref)then
cycle
else
call get_excitation_degree(psi_det(1,1,iref),psi_det(1,1,idx(i)),degree,N_int)
if(degree.gt.2)cycle
call i_H_j(psi_det(1,1,iref),psi_det(1,1,idx(i)),N_int,hij)
accu_coef += psi_coef(idx(i),1) * hij / (var_energy_mr(1) - hiiref)
contrib(i) = -dabs(psi_coef(idx(i),1) * hij / (var_energy_mr(1) - hiiref))
accu_e += psi_coef(idx(i),1) * hij
endif
enddo
print*, 'passed the contributions '
integer :: degree
integer :: exc(0:2,2,2)
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2
accu_e += psi_coef(iref,1) * hiiref
accu_e = accu_e / psi_coef(iref,1)
print*, psi_coef(iref,1),accu_coef
print*, var_energy_mr(1),accu_e
call dsort(contrib,iorder,idx(0)-1)
print*, 'passed sorting the contributions'
accu_coef = 0.d0
double precision :: accu_second_order,coef_2_2, hii
accu_second_order = 0.d0
print*, ''
do i = 1, idx(0)
if (iorder(i)==iref)cycle
call get_excitation_degree(psi_det(1,1,iref),psi_det(1,1,iorder(i)),degree,N_int)
if(degree.gt.2)cycle
print*, ''
print*, '==============================================='
print*, ' i ',i,iorder(i)
call debug_det(psi_det(1,1,iorder(i)),N_int)
call i_H_j(psi_det(1,1,iorder(i)),psi_det(1,1,iorder(i)),N_int,hii)
call i_H_j(psi_det(1,1,iref),psi_det(1,1,iorder(i)),N_int,hij)
call get_excitation(psi_det(1,1,iref),psi_det(1,1,iorder(i)),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'Info with respect to the chosen ref determinant'
print*,'degree =',degree
if(degree == 1)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
else
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
endif
print*,'coef =',psi_coef(iorder(i),1)
print*,'phase =',phase
print*,'hij =',hij
print*,'contrib =',psi_coef(iorder(i),1) * hij / (var_energy_mr(1) - hiiref)
print*,'relative contrib =',psi_coef(iorder(i),1) * hij / (var_energy_mr(1) - hiiref)/psi_coef(iref,1)
accu_coef += psi_coef(iorder(i),1) * hij / (var_energy_mr(1) - hiiref)
print*,'Info with respect to the HF-like determinant '
call get_excitation_degree(ref_bitmask,psi_det(1,1,iorder(i)),degree,N_int)
call i_H_j(ref_bitmask,psi_det(1,1,iorder(i)),N_int,h0i)
call get_excitation(ref_bitmask,psi_det(1,1,iorder(i)),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'degree =',degree
if(degree == 1)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
else if (degree ==2)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
endif
if(degree.ne.0)then
delta_e = hii - ref_bitmask_energy
if(h0i.ne.0.d0)then
if (delta_e > 0.d0) then
coef_2_2 = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * h0i * h0i ))/ h0i
else
coef_2_2 = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * h0i * h0i )) /h0i
endif
endif
print*,'h0i =',h0i
print*,'coef 2x2 =',coef_2_2*psi_coef(1,1)
print*,'delta E =',delta_e
print*,'sec order conrib =',coef_2_2 * hij/(var_energy_mr(1) - hiiref) * psi_coef(1,1)
accu_second_order += coef_2_2 * hij/(var_energy_mr(1) - hiiref) * psi_coef(1,1)
endif
enddo
print*, 'Total comparison ....'
print*, psi_coef(iref,1),accu_coef,accu_second_order
end

126
plugins/MR_wf_analysis/analyze_sr_wf.irp.f Normal file
View File

@ -0,0 +1,126 @@
program printwf
implicit none
read_wf = .True.
touch read_wf
print*,'ref_bitmask_energy = ',ref_bitmask_energy
call routine
end
subroutine routine
implicit none
integer :: i
integer :: degree
double precision :: hij,hii,coef_1,h00
integer :: exc(0:2,2,2)
double precision :: phase
integer :: h1,p1,h2,p2,s1,s2
double precision :: get_mo_bielec_integral
double precision :: norm_mono_a,norm_mono_b
double precision :: norm_mono_a_2,norm_mono_b_2
double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2
double precision :: norm_mono_a_pert,norm_mono_b_pert
double precision :: delta_e,coef_2_2
norm_mono_a = 0.d0
norm_mono_b = 0.d0
norm_mono_a_2 = 0.d0
norm_mono_b_2 = 0.d0
norm_mono_a_pert = 0.d0
norm_mono_b_pert = 0.d0
norm_mono_a_pert_2 = 0.d0
norm_mono_b_pert_2 = 0.d0
integer :: number_of_holes,nh
integer :: number_of_particles,np
double precision :: accu_e_corr(0:2,0:2)
accu_e_corr = 0.d0
do i = 1, min(10000,N_det)
print*,''
print*,'i = ',i
call debug_det(psi_det(1,1,i),N_int)
nh = number_of_holes(psi_det(1,1,i))
np = number_of_particles(psi_det(1,1,i))
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,1),degree,N_int)
print*,'degree = ',degree
if(degree == 0)then
print*,'Reference determinant '
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00)
else
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
call i_H_j(psi_det(1,1,1),psi_det(1,1,i),N_int,hij)
delta_e = hii - h00
coef_1 = hij/(h00-hii)
if(hij.ne.0.d0)then
if (delta_e > 0.d0) then
coef_2_2 = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij * hij ))/ hij
else
coef_2_2 = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * hij * hij )) /hij
endif
endif
call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'phase = ',phase
if(degree == 1)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
if(s1 == 1)then
norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
norm_mono_a_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
norm_mono_a_pert += dabs(coef_1)
norm_mono_a_pert_2 += dabs(coef_1)**2
else
norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
norm_mono_b_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
norm_mono_b_pert += dabs(coef_1)
norm_mono_b_pert_2 += dabs(coef_1)**2
endif
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map)
double precision :: hmono,hdouble
call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
print*,'hmono = ',hmono
print*,'hdouble = ',hdouble
print*,'hmono+hdouble = ',hmono+hdouble
print*,'hij = ',hij
else
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
endif
print*,'nh,np = ',nh,np
print*,'<Ref| H |D_I> = ',hij
print*,'Delta E = ',h00-hii
print*,'coef pert (1) = ',coef_1
print*,'coef 2x2 = ',coef_2_2
print*,'Delta E_corr = ',psi_coef(i,1)/psi_coef(1,1) * hij
if(nh<3.and.np<3)then
accu_e_corr(nh,np) += psi_coef(i,1)/psi_coef(1,1) * hij
endif
endif
print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1)
enddo
print*,''
print*,''
do nh = 0, 2
do np = 0,2
print*, 'e_corr = ',nh,np,accu_e_corr(nh,np)
enddo
enddo
print*,''
print*,'L1 norm of mono alpha = ',norm_mono_a
print*,'L1 norm of mono beta = ',norm_mono_b
print*, '---'
print*,'L2 norm of mono alpha = ',norm_mono_a_2
print*,'L2 norm of mono beta = ',norm_mono_b_2
print*, '-- perturbative mono'
print*,''
print*,'L1 norm of pert alpha = ',norm_mono_a_pert
print*,'L1 norm of pert beta = ',norm_mono_b_pert
print*,'L2 norm of pert alpha = ',norm_mono_a_pert_2
print*,'L2 norm of pert beta = ',norm_mono_b_pert_2
end

33
plugins/Perturbation/EZFIO.cfg
View File

@ -11,6 +11,18 @@ doc: The selection process stops when the largest PT2 (for all the state) is low
interface: ezfio,provider,ocaml
default: 0.0001
[PT2_relative_error]
type: Normalized_float
doc: Stop stochastic PT2 when the relative error is smaller than PT2_relative_error
interface: ezfio,provider,ocaml
default: 0.001
[PT2_absolute_error]
type: Threshold
doc: Stop stochastic PT2 when the statistical error is smaller than PT2_absolute_error
interface: ezfio,provider,ocaml
default: 0.00001
[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
@ -30,3 +42,24 @@ doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.
[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (E_HF) is not required.
interface: ezfio,provider,ocaml
default: 1.00
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 0.999
[threshold_selectors_pt2]
type: Threshold
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.

44
plugins/Properties/delta_rho.irp.f
View File

@ -1,14 +1,29 @@
BEGIN_PROVIDER [integer, N_z_pts]
BEGIN_PROVIDER [integer, spin_dens_coord]
implicit none
BEGIN_DOC
coordinate on which you are going to plot the spin density
and integrate over the ohters
spin_dens_coord = 1 === X
spin_dens_coord = 2 === Y
spin_dens_coord = 3 === Z
END_DOC
spin_dens_coord = 3
END_PROVIDER
BEGIN_PROVIDER [double precision, delta_z]
&BEGIN_PROVIDER [double precision, z_min]
&BEGIN_PROVIDER [double precision, z_max]
&BEGIN_PROVIDER [double precision, delta_z]
implicit none
z_min = 0.d0
z_max = 10.d0
delta_z = 0.005d0
delta_z = 0.05d0
END_PROVIDER
BEGIN_PROVIDER [integer, N_z_pts]
implicit none
N_z_pts = int( (z_max - z_min)/delta_z )
print*,'N_z_pts = ',N_z_pts
END_PROVIDER
@ -80,7 +95,7 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num_a
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_ordered_transp,ao_coef_normalized_ordered_transp, &
!$OMP ao_integrated_delta_rho_all_points,N_z_pts,dim1,i_z,z,delta_z)
!$OMP ao_integrated_delta_rho_all_points,N_z_pts,dim1,i_z,z,delta_z,spin_dens_coord)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -104,7 +119,13 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_all_points, (ao_num_a
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
if(spin_dens_coord ==1 )then
accu_z += c* overlap_y * overlap_z * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta,spin_dens_coord)
else if (spin_dens_coord ==2 )then
accu_z += c* overlap_x * overlap_z * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta,spin_dens_coord)
else if (spin_dens_coord ==3 )then
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta,spin_dens_coord)
endif
enddo
enddo
ao_integrated_delta_rho_all_points(i,j,i_z) = accu_z
@ -144,11 +165,12 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_al
double precision :: z,SABpartial,accu_z
dim1=100
z = z_one_point
provide delta_z
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,n,l,A_center,power_A,B_center,power_B,accu_z, &
!$OMP overlap_x,overlap_y,overlap_z,overlap,c,alpha,beta) &
!$OMP SHARED(ao_num,nucl_coord,ao_nucl,ao_power,ao_prim_num,ao_expo_ordered_transp,ao_coef_normalized_ordered_transp, &
!$OMP ao_integrated_delta_rho_one_point,dim1,z,delta_z)
!$OMP ao_integrated_delta_rho_one_point,dim1,z,delta_z,spin_dens_coord)
do j=1,ao_num
A_center(1) = nucl_coord( ao_nucl(j), 1 )
A_center(2) = nucl_coord( ao_nucl(j), 2 )
@ -172,7 +194,13 @@ BEGIN_PROVIDER [ double precision, ao_integrated_delta_rho_one_point, (ao_num_al
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta)
if(spin_dens_coord ==1 )then
accu_z += c* overlap_y * overlap_z * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta,spin_dens_coord)
else if (spin_dens_coord ==2 )then
accu_z += c* overlap_x * overlap_z * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta,spin_dens_coord)
else if (spin_dens_coord ==3 )then
accu_z += c* overlap_x * overlap_y * SABpartial(z,z+delta_z,A_center,B_center,power_A,power_B,alpha,beta,spin_dens_coord)
endif
enddo
enddo
ao_integrated_delta_rho_one_point(i,j) = accu_z

6
plugins/Properties/print_spin_density.irp.f
View File

@ -14,7 +14,7 @@ subroutine routine
double precision, allocatable :: aos_array(:)
allocate(aos_array(ao_num))
r = 0.d0
r(1) = z_min
r(spin_dens_coord) = z_min
do i = 1, N_z_pts
call give_all_aos_at_r(r,aos_array)
accu = 0.d0
@ -28,8 +28,8 @@ subroutine routine
accu_beta += one_body_dm_ao_beta(k,j) * tmp
enddo
enddo
r(1) += delta_z
write(33,'(100(f16.10,X))')r(1),accu,accu_alpha,accu_beta
r(spin_dens_coord) += delta_z
write(33,'(100(f16.10,X))')r(spin_dens_coord),accu,accu_alpha,accu_beta
enddo

2
plugins/loc_cele/loc.f
View File

@ -18,7 +18,7 @@ C
zprt=.true.
niter=1000000
conv=1.d-8
conv=1.d-10
C niter=1000000
C conv=1.d-6

42
plugins/loc_cele/loc_cele.irp.f
View File

@ -101,10 +101,12 @@ program loc_rasorb
cmoref = 0.d0
irot = 0
irot(1,1) = 11
irot(2,1) = 12
cmoref(15,1,1) = 1.d0 !
cmoref(14,2,1) = 1.d0 !
irot(1,1) = 48
irot(2,1) = 49
cmoref(21,1,1) = -0.7d0 !
cmoref(27,1,1) = -0.4d0 !
cmoref(22,2,1) = 0.7d0 !
cmoref(28,2,1) = 0.4d0 !
! ESATRIENE with 3 bonding and anti bonding orbitals
! First bonding orbital for esa
@ -147,22 +149,22 @@ program loc_rasorb
! cmoref(64,6,1) = 1.d0 !
! cmoref(83,6,1) =-1.d0 !
! ESATRIENE with 1 central bonding and anti bonding orbitals
! AND 4 radical orbitals
! First radical orbital
cmoref(7,1,1) = 1.d0 !
! Second radical orbital
cmoref(26,2,1) = 1.d0 !
! First bonding orbital
cmoref(45,3,1) = 1.d0 !
cmoref(64,3,1) = 1.d0 !
! Third radical orbital for esa
cmoref(83,4,1) = 1.d0 !
! Fourth radical orbital for esa
cmoref(102,5,1) = 1.d0 !
! First anti bonding orbital
cmoref(45,6,1) = 1.d0 !
cmoref(64,6,1) =-1.d0 !
!! ESATRIENE with 1 central bonding and anti bonding orbitals
!! AND 4 radical orbitals
!! First radical orbital
!cmoref(7,1,1) = 1.d0 !
!! Second radical orbital
!cmoref(26,2,1) = 1.d0 !
!! First bonding orbital
!cmoref(45,3,1) = 1.d0 !
!cmoref(64,3,1) = 1.d0 !
!! Third radical orbital for esa
!cmoref(83,4,1) = 1.d0 !
!! Fourth radical orbital for esa
!cmoref(102,5,1) = 1.d0 !
!! First anti bonding orbital
!cmoref(45,6,1) = 1.d0 !
!cmoref(64,6,1) =-1.d0 !
do i = 1, nrot(1)

24
src/AO_Basis/README.rst
View File

@ -96,19 +96,19 @@ Documentation
Transposed ao_expo_ordered
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L182>`_
`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L146>`_
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L184>`_
`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L148>`_
ao_l = l value of the AO: a+b+c in x^a y^b z^c
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L291>`_
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L282>`_
Undocumented
`ao_l_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L183>`_
`ao_l_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L147>`_
ao_l = l value of the AO: a+b+c in x^a y^b z^c
@ -157,7 +157,7 @@ Documentation
Powers of x, y and z for each AO
`ao_power_index <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L169>`_
`ao_power_index <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L171>`_
Unique index given to a triplet of powers:
.br
1/2 (l-n_x)*(l-n_x+1) + n_z + 1
@ -171,7 +171,7 @@ Documentation
Undocumented
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L159>`_
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L161>`_
Number of primitives per atomic orbital aligned
@ -223,11 +223,11 @@ Documentation
gives the values of aos at a given point r
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L197>`_
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L185>`_
character corresponding to the "L" value of an AO orbital
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L211>`_
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L202>`_
Number of AOs per atom
@ -239,21 +239,21 @@ Documentation
Undocumented
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L224>`_
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L215>`_
List of AOs attached on each atom
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L242>`_
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L233>`_
Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index
of the AO with the the corresponding power in the "X" axis
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L210>`_
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L201>`_
Number of AOs per atom
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L243>`_
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L234>`_
Index of the shell type Aos and of the corresponding Aos
Per convention, for P,D,F and G AOs, we take the index
of the AO with the the corresponding power in the "X" axis

212
src/Bitmask/README.rst
View File

@ -72,16 +72,24 @@ Documentation
Transform a bit string to a string for printing
`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L277>`_
`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L307>`_
Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
`closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L518>`_
`closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L631>`_
Undocumented
`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L452>`_
Core orbitals bitmask
`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L558>`_
Core + deleted orbitals bitmask
`core_inact_act_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L46>`_
Undocumented
`core_inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L526>`_
Reunion of the inactive and virtual bitmasks
`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
@ -94,15 +102,15 @@ Documentation
hexadecimal representation.
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L18>`_
Bitmask to include all possible MOs
`full_ijkl_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L29>`_
`full_ijkl_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L35>`_
Undocumented
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L220>`_
Bitmasks for generator determinants.
(N_int, alpha/beta, hole/particle, generator).
.br
@ -122,7 +130,7 @@ Documentation
.br
`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L131>`_
`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L161>`_
Bitmasks for generator determinants.
(N_int, alpha/beta, hole/particle, generator).
.br
@ -142,15 +150,15 @@ Documentation
.br
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L41>`_
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L71>`_
Hartree Fock bit mask
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L469>`_
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L575>`_
Current bitmask for the generators
`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L321>`_
`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L348>`_
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
n_inact_orb : Number of inactive orbitals
@ -159,7 +167,7 @@ Documentation
n_virt_orb : Number of virtual orbitals
`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L425>`_
`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L525>`_
Reunion of the inactive and virtual bitmasks
@ -175,27 +183,43 @@ Documentation
Initialization of the generators_bitmask to the restart bitmask
`is_a_1h <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L476>`_
`is_a_1h <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L499>`_
Undocumented
`is_a_1h1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L454>`_
`is_a_1h1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L466>`_
Undocumented
`is_a_1h2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L465>`_
`is_a_1h2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L477>`_
Undocumented
`is_a_1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L487>`_
`is_a_1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L510>`_
Undocumented
`is_a_2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L498>`_
`is_a_2h <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L532>`_
Undocumented
`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
`is_a_2h1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L488>`_
Undocumented
`is_a_2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L521>`_
Undocumented
`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L212>`_
logical function that returns True if the determinant 'key_in'
belongs to the 2h-2p excitation class of the DDCI space
this is calculated using the CAS_bitmask that defines the active
orbital space, the inact_bitmasl that defines the inactive oribital space
and the virt_bitmask that defines the virtual orbital space
`is_i_in_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L543>`_
Undocumented
@ -207,19 +231,70 @@ Documentation
Undocumented
`list_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L502>`_
list of active orbitals
`list_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L609>`_
list_act(i) = index of the ith active orbital
.br
list_act_reverse : reverse list of active orbitals
list_act_reverse(i) = 0 ::> not an active
list_act_reverse(i) = k ::> IS the kth active orbital
`list_core <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L437>`_
`list_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L610>`_
list_act(i) = index of the ith active orbital
.br
list_act_reverse : reverse list of active orbitals
list_act_reverse(i) = 0 ::> not an active
list_act_reverse(i) = k ::> IS the kth active orbital
`list_core <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L540>`_
List of the core orbitals that are never excited in post CAS method
`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L370>`_
`list_core_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L440>`_
Undocumented
`list_core_inact_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L495>`_
Undocumented
`list_core_inact_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L496>`_
Undocumented
`list_core_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L441>`_
Undocumented
`list_core_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L541>`_
List of the core orbitals that are never excited in post CAS method
`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L399>`_
list_inact : List of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
list_virt : List of vritual orbitals which are supposed to be recieve electrons
in post CAS methods
list_inact_reverse : reverse list of inactive orbitals
list_inact_reverse(i) = 0 ::> not an inactive
list_inact_reverse(i) = k ::> IS the kth inactive
list_virt_reverse : reverse list of virtual orbitals
list_virt_reverse(i) = 0 ::> not an virtual
list_virt_reverse(i) = k ::> IS the kth virtual
`list_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L401>`_
list_inact : List of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
list_virt : List of vritual orbitals which are supposed to be recieve electrons
in post CAS methods
list_inact_reverse : reverse list of inactive orbitals
list_inact_reverse(i) = 0 ::> not an inactive
list_inact_reverse(i) = k ::> IS the kth inactive
list_virt_reverse : reverse list of virtual orbitals
list_virt_reverse(i) = 0 ::> not an virtual
list_virt_reverse(i) = k ::> IS the kth virtual
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
@ -227,11 +302,30 @@ Documentation
occupations "list(N_int*bit_kind_size,2)
`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L371>`_
`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L400>`_
list_inact : List of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
list_virt : List of vritual orbitals which are supposed to be recieve electrons
in post CAS methods
list_inact_reverse : reverse list of inactive orbitals
list_inact_reverse(i) = 0 ::> not an inactive
list_inact_reverse(i) = k ::> IS the kth inactive
list_virt_reverse : reverse list of virtual orbitals
list_virt_reverse(i) = 0 ::> not an virtual
list_virt_reverse(i) = k ::> IS the kth virtual
`list_virt_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L402>`_
list_inact : List of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
list_virt : List of vritual orbitals which are supposed to be recieve electrons
in post CAS methods
list_inact_reverse : reverse list of inactive orbitals
list_inact_reverse(i) = 0 ::> not an inactive
list_inact_reverse(i) = k ::> IS the kth inactive
list_virt_reverse : reverse list of virtual orbitals
list_virt_reverse(i) = 0 ::> not an virtual
list_virt_reverse(i) = k ::> IS the kth virtual
`modify_bitmasks_for_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L25>`_
@ -249,27 +343,39 @@ Documentation
the electrons to the orbital i_part
`n_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L490>`_
`n_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L596>`_
number of active orbitals
`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L247>`_
`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L277>`_
Number of bitmasks for CAS
`n_core_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L453>`_
Core orbitals bitmask
`n_core_inact_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L481>`_
Reunion of the core, inactive and active bitmasks
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L67>`_
`n_core_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L458>`_
Undocumented
`n_core_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L559>`_
Core + deleted orbitals bitmask
`n_core_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L654>`_
Undocumented
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L97>`_
Number of bitmasks for generators
`n_generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L98>`_
`n_generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L128>`_
Number of bitmasks for generators
`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L323>`_
`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L350>`_
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
n_inact_orb : Number of inactive orbitals
@ -278,11 +384,15 @@ Documentation
n_virt_orb : Number of virtual orbitals
`n_inact_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L659>`_
Undocumented
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
Number of 64-bit integers needed to represent determinants as binary strings
`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L324>`_
`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L351>`_
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
n_inact_orb : Number of inactive orbitals
@ -291,20 +401,24 @@ Documentation
n_virt_orb : Number of virtual orbitals
`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
`n_virt_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L664>`_
Undocumented
`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L400>`_
Undocumented
`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L2>`_
Function that returns the number of holes in the inact space
`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_
Undocumented
`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L408>`_
function that returns the number of holes in the inact space
`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L428>`_
Undocumented
`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L107>`_
function that returns the number of particles in the virtual space
`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L438>`_
function that returns the number of particles in the inact space
`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
@ -331,20 +445,24 @@ Documentation
Subroutine to print the content of a determinant using the '+-' notation
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L59>`_
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L89>`_
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L412>`_
`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L512>`_
Reunion of the inactive, active and virtual bitmasks
`reunion_of_cas_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L528>`_
`reunion_of_cas_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L641>`_
Reunion of the inactive, active and virtual bitmasks
`reunion_of_core_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L397>`_
Reunion of the inactive, active and virtual bitmasks
`reunion_of_core_inact_act_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L480>`_
Reunion of the core, inactive and active bitmasks
`reunion_of_core_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L467>`_
Reunion of the core and inactive and virtual bitmasks
`set_bitmask_hole_as_input <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L144>`_
@ -357,11 +475,11 @@ Documentation
as the input_bimask
`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L478>`_
`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L584>`_
Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L322>`_
`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L349>`_
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
in post CAS methods
n_inact_orb : Number of inactive orbitals
@ -369,3 +487,7 @@ Documentation
in post CAS methods
n_virt_orb : Number of virtual orbitals
`virt_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L57>`_
Undocumented

12
src/Bitmask/bitmask_cas_routines.irp.f
View File

@ -13,11 +13,22 @@ integer function number_of_holes(key_in)
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )
else if(N_int == 2)then
integer(bit_kind) :: det_tmp(N_int,2)
! det_tmp(:,:) = 0_bit_kind
! det_tmp(1,1) = iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))))!, reunion_of_core_inact_bitmask(1,1)
! det_tmp(1,2) = reunion_of_core_inact_bitmask(1,1)
!iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))))!, reunion_of_core_inact_bitmask(1,1)
! call debug_det(key_in,N_int)
! call debug_det(inact_bitmask, N_int)
! call debug_det(core_bitmask, N_int)
! call debug_det(det_tmp, N_int)
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )
! print*, number_of_holes
! pause
else if(N_int == 3)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
@ -512,6 +523,7 @@ logical function is_a_1p(key_in)
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_1p = .False.
print*,number_of_holes(key_in), number_of_particles(key_in)
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.1)then
is_a_1p = .True.
endif

208
src/Davidson/README.rst
View File

@ -18,65 +18,27 @@ Documentation
Eigenvectors/values of the CI matrix
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L2>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L3>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L1>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
N_states lowest eigenvalues of the CI matrix
`dav_det <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L540>`_
Temporary arrays for parallel davidson
.br
Touched in davidson_miniserver_get
`dav_size <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L554>`_
Size of the arrays for Davidson
.br
Touched in davidson_miniserver_get
`dav_ut <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L541>`_
Temporary arrays for parallel davidson
.br
Touched in davidson_miniserver_get
`davidson_add_task <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L175>`_
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
Undocumented
`davidson_collect <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L118>`_
Undocumented
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L365>`_
Undocumented
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L27>`_
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L19>`_
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
@ -122,12 +84,12 @@ Documentation
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L56>`_
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_jj : specific diagonal S^2 matrix elements
S2_out : Output : s^2
.br
dets_in : bitmasks corresponding to determinants
.br
@ -166,43 +128,15 @@ Documentation
Initial guess vectors are not necessarily orthonormal
`davidson_init <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L143>`_
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
Undocumented
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
Max number of Davidson iterations
`davidson_miniserver_end <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L495>`_
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
Undocumented
`davidson_miniserver_get <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L514>`_
Undocumented
`davidson_miniserver_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L465>`_
Undocumented
`davidson_process <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L7>`_
Undocumented
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L327>`_
Undocumented
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L289>`_
Undocumented
`davidson_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L420>`_
Undocumented
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L207>`_
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
Undocumented
@ -210,41 +144,52 @@ Documentation
Undocumented
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L190>`_
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
Undocumented
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L198>`_
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
Undocumented
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L242>`_
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
Undocumented
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
Max number of Davidson sizes
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
Number of micro-iterations before re-contracting
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
Ordering function for determinants
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
Undocumented
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L73>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
If true, disk space is used to store the vectors
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
If true, use the distributed algorithm
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
Undocumented
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
Select all the determinants with the lowest energy as a starting point.
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L180>`_
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
@ -254,31 +199,94 @@ Documentation
S2_jj : array of <j|S^2|j>
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L31>`_
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
Assumes that the determinants are in psi_det
.br
istart, iend, ishift, istep are used in ZMQ parallelization.
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
Computes v_t = H|u_t> and s_t = S^2 |u_t>
.br
Default should be 1,N_det,0,1
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
Undocumented
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
`max_blocksize <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L569>`_
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
Number of states to consider during the Davdison diagonalization
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
Number of threads for Davdison
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
Undocumented
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
n_states_diag
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L36>`_
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
Undocumented
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L171>`_
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
Energy of the current wave function
`shortcut_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L565>`_
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
Undocumented
@ -294,29 +302,21 @@ Documentation
Uncodumented : TODO
`sort_idx_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L568>`_
Undocumented
`sorted_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L567>`_
Undocumented
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
If true, the states are re-ordered to match the input states
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
Uncodumented : TODO
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
Thresholds of Davidson's algorithm
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br
`version_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L566>`_
Undocumented

912
src/Determinants/README.rst
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1
src/Determinants/occ_pattern.irp.f
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@ -244,6 +244,7 @@ end
END_PROVIDER
subroutine make_s2_eigenfunction
return
implicit none
integer :: i,j,k
integer :: smax, s

79
src/Determinants/print_wf.irp.f
View File

@ -11,14 +11,23 @@ subroutine routine
implicit none
integer :: i
integer :: degree
double precision :: hij
double precision :: hij,hii,coef_1,h00
integer :: exc(0:2,2,2)
double precision :: phase
integer :: h1,p1,h2,p2,s1,s2
double precision :: get_mo_bielec_integral
double precision :: norm_mono_a,norm_mono_b
double precision :: norm_mono_a_2,norm_mono_b_2
double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2
double precision :: norm_mono_a_pert,norm_mono_b_pert
norm_mono_a = 0.d0
norm_mono_b = 0.d0
norm_mono_a_2 = 0.d0
norm_mono_b_2 = 0.d0
norm_mono_a_pert = 0.d0
norm_mono_b_pert = 0.d0
norm_mono_a_pert_2 = 0.d0
norm_mono_b_pert_2 = 0.d0
do i = 1, min(500,N_det)
print*,''
print*,'i = ',i
@ -27,37 +36,48 @@ subroutine routine
print*,'degree = ',degree
if(degree == 0)then
print*,'Reference determinant '
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00)
else
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij)
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
call i_H_j(psi_det(1,1,1),psi_det(1,1,i),N_int,hij)
coef_1 = hij/(h00-hii)
call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'phase = ',phase
! if(degree == 1)then
! print*,'s1',s1
! print*,'h1,p1 = ',h1,p1
! if(s1 == 1)then
! norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
! else
! norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
! endif
if(degree == 1)then
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
if(s1 == 1)then
norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
norm_mono_a_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
norm_mono_a_pert += dabs(coef_1)
norm_mono_a_pert_2 += dabs(coef_1)**2
else
norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
norm_mono_b_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
norm_mono_b_pert += dabs(coef_1)
norm_mono_b_pert_2 += dabs(coef_1)**2
endif
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map)
! double precision :: hmono,hdouble
! call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
! print*,'hmono = ',hmono
! print*,'hdouble = ',hdouble
! print*,'hmono+hdouble = ',hmono+hdouble
! print*,'hij = ',hij
! else
! print*,'s1',s1
! print*,'h1,p1 = ',h1,p1
! print*,'s2',s2
! print*,'h2,p2 = ',h2,p2
double precision :: hmono,hdouble
call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
print*,'hmono = ',hmono
print*,'hdouble = ',hdouble
print*,'hmono+hdouble = ',hmono+hdouble
print*,'hij = ',hij
else
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
! endif
endif
print*,'<Ref| H |D_I> = ',hij
print*,'Delta E = ',h00-hii
print*,'coef pert (1) = ',coef_1
endif
print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1)
print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1)
enddo
@ -65,7 +85,16 @@ subroutine routine
print*,''
print*,''
print*,''
print*,'mono alpha = ',norm_mono_a
print*,'mono beta = ',norm_mono_b
print*,'L1 norm of mono alpha = ',norm_mono_a
print*,'L1 norm of mono beta = ',norm_mono_b
print*, '---'
print*,'L2 norm of mono alpha = ',norm_mono_a_2
print*,'L2 norm of mono beta = ',norm_mono_b_2
print*, '-- perturbative mono'
print*,''
print*,'L1 norm of pert alpha = ',norm_mono_a_pert
print*,'L1 norm of pert beta = ',norm_mono_b_pert
print*,'L2 norm of pert alpha = ',norm_mono_a_pert_2
print*,'L2 norm of pert beta = ',norm_mono_b_pert_2
end

34
src/Determinants/truncate_wf.irp.f
View File

@ -5,7 +5,35 @@ program s2_eig_restart
end
subroutine routine
implicit none
call make_s2_eigenfunction
TOUCH psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted N_det
call save_wavefunction
integer :: ndet_max
print*, 'How many determinants would you like ?'
read(5,*)ndet_max
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
double precision, allocatable :: psi_coef_tmp(:,:)
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
integer :: i,j
double precision :: accu(N_states)
accu = 0.d0
do i = 1, ndet_max
do j = 1, N_int
psi_det_tmp(j,1,i) = psi_det_sorted(j,1,i)
psi_det_tmp(j,2,i) = psi_det_sorted(j,2,i)
enddo
do j = 1, N_states
psi_coef_tmp(i,j) = psi_coef_sorted(i,j)
accu(j) += psi_coef_tmp(i,j) **2
enddo
enddo
do j = 1, N_states
accu(j) = 1.d0/dsqrt(accu(j))
enddo
do j = 1, N_states
do i = 1, ndet_max
psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
enddo
enddo
call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,N_det_max,psi_coef_tmp)
end

60
src/Ezfio_files/README.rst
View File

@ -199,10 +199,6 @@ Documentation
.br
output_all_singles
Output file for All_singles
output_ao_basis
Output file for AO_Basis
@ -211,10 +207,6 @@ output_bitmask
Output file for Bitmask
output_cas_sd
Output file for CAS_SD
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
Initial CPU and wall times when printing in the output files
@ -235,26 +227,6 @@ output_ezfio_files
Output file for Ezfio_files
output_full_ci
Output file for Full_CI
output_full_ci_zmq
Output file for Full_CI_ZMQ
output_generators_cas
Output file for Generators_CAS
output_generators_full
Output file for Generators_full
output_generators_restart
Output file for Generators_restart
output_hartree_fock
Output file for Hartree_Fock
@ -275,46 +247,14 @@ output_moguess
Output file for MOGuess
output_mrcc_utils
Output file for MRCC_Utils
output_mrcepa0
Output file for mrcepa0
output_nuclei
Output file for Nuclei
output_perturbation
Output file for Perturbation
output_properties
Output file for Properties
output_pseudo
Output file for Pseudo
output_psiref_cas
Output file for Psiref_CAS
output_psiref_utils
Output file for Psiref_Utils
output_selectors_full
Output file for Selectors_full
output_selectors_no_sorted
Output file for Selectors_no_sorted
output_utils
Output file for Utils

175
src/Integrals_Bielec/README.rst
View File

@ -45,7 +45,15 @@ Documentation
.. by the `update_README.py` script.
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L40>`_
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L174>`_
Adds integrals to tha MO map according to some bitmask
`add_integrals_to_map_no_exit_34 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L795>`_
Adds integrals to tha MO map according to some bitmask
`add_integrals_to_map_three_indices <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L480>`_
Adds integrals to tha MO map according to some bitmask
@ -54,7 +62,7 @@ Documentation
i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L414>`_
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L418>`_
Needed to compute Schwartz inequalities
@ -68,11 +76,11 @@ Documentation
i(r1) j(r2) 1/r12 k(r1) l(r2)
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L123>`_
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
Collects results from the AO integral calculation
`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L72>`_
`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L74>`_
Computes a buffer of integrals
@ -100,7 +108,7 @@ Documentation
AO integrals
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
@ -120,11 +128,19 @@ Documentation
Undocumented
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L273>`_
`big_array_coulomb_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/integrals_3_index.irp.f#L1>`_
Undocumented
`big_array_exchange_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/integrals_3_index.irp.f#L2>`_
Undocumented
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L274>`_
Frees the memory of the AO map
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L514>`_
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1370>`_
Frees the memory of the MO map
@ -132,31 +148,31 @@ Documentation
Compute AO 1/r12 integrals for all i and fixed j,k,l
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1174>`_
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1178>`_
Parallel client for AO integrals
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L6>`_
Read/Write AO integrals from/to disk [ Write | Read | None ]
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
Read/Write MO integrals from/to disk [ Write | Read | None ]
`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L6>`_
`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
Compute integrals on the fly
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L3>`_
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L3>`_
Save to disk the $ao integrals
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L137>`_
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L137>`_
Save to disk the $ao integrals
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L577>`_
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L581>`_
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@ -164,6 +180,10 @@ Documentation
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
`four_idx <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/four_idx_transform.irp.f#L1>`_
4-index transformation from AO to MO integrals
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L29>`_
Gauss-Legendre
@ -178,7 +198,7 @@ Documentation
t_w(i,2,k) = t(i)
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L439>`_
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L443>`_
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
@ -186,149 +206,166 @@ Documentation
Gets one AO bi-electronic integral from the AO map
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L194>`_
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L195>`_
Gets multiple AO bi-electronic integral from the AO map .
All i are retrieved for j,k,l fixed.
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L222>`_
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
Gets multiple AO bi-electronic integral from the AO map .
All non-zero i are retrieved for j,k,l fixed.
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_
Returns the number of elements in the AO map
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L374>`_
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L375>`_
Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L405>`_
Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L438>`_
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L421>`_
Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed.
`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L469>`_
`get_mo_bielec_integrals_coulomb_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L506>`_
Returns multiple integrals <ki|li>
k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
for k,l fixed.
`get_mo_bielec_integrals_exch_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L539>`_
Returns multiple integrals <ki|il>
k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
for k,l fixed.
`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L452>`_
Returns multiple integrals <ij|kl> in the MO basis, all
i(1)j(2) 1/r12 k(1)l(2)
i, j for k,l fixed.
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L523>`_
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L573>`_
Return the number of elements in the MO map
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L791>`_
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L795>`_
subroutine that returns the explicit polynom in term of the "t"
variable of the following polynomw :
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L710>`_
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L714>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L854>`_
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L858>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L974>`_
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L978>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1028>`_
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1032>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L888>`_
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L892>`_
recursive function involved in the bielectronic integral
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L746>`_
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L750>`_
recursive function involved in the bielectronic integral
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1090>`_
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1094>`_
recursive function involved in the bielectronic integral
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L300>`_
Create new entry into AO map
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L313>`_
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L314>`_
Create new entry into MO map, or accumulate in an existing entry
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L634>`_
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L638>`_
calculate the integral of the polynom ::
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
between ( 0 ; 1)
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L89>`_
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L89>`_
Read from disk the $ao integrals
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L223>`_
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L223>`_
Read from disk the $ao integrals
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L425>`_
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L407>`_
Returns one integral <ij|kl> in the MO basis
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L445>`_
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1342>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1344>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1061>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1343>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1060>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L311>`_
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1059>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_mipi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L472>`_
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
`mo_bielec_integral_vv_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1194>`_
mo_bielec_integral_vv_from_ao(i,j) = J_ij
mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
but only for the virtual orbitals
`mo_bielec_integral_mipi_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
`mo_bielec_integral_vv_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1193>`_
mo_bielec_integral_vv_from_ao(i,j) = J_ij
mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
but only for the virtual orbitals
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L497>`_
Needed to compute Schwartz inequalities
`mo_bielec_integral_vv_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1192>`_
mo_bielec_integral_vv_from_ao(i,j) = J_ij
mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
but only for the virtual orbitals
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_
@ -339,23 +376,23 @@ Documentation
Computes an unique index for i,j,k,l integrals
`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L340>`_
`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_
Cache of MO integrals for fast access
`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L331>`_
Min and max values of the MOs for which the integrals are in the cache
`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L329>`_
`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
Min and max values of the MOs for which the integrals are in the cache
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L286>`_
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L287>`_
MO integrals
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L120>`_
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
@ -363,13 +400,25 @@ Documentation
Aligned n_pt_max_integrals
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L777>`_
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L781>`_
Returns the upper boundary of the degree of the polynomial involved in the
bielctronic integral :
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L526>`_
`no_ivvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L101>`_
Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual index and 1 belonging to the core inactive active orbitals
`no_vvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual orbitals
`no_vvvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L139>`_
If True, computes all integrals except for the integrals having 4 virtual index
`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1382>`_
Undocumented
@ -389,6 +438,14 @@ Documentation
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
`set_integrals_exchange_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L152>`_
Undocumented
`set_integrals_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L130>`_
Undocumented
`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L3>`_
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals

16
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@ -115,7 +115,7 @@ Documentation
Local pseudo-potential
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L144>`_
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L131>`_
Local pseudo-potential
@ -193,7 +193,7 @@ Documentation
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_
array of the mono electronic hamiltonian on the MOs basis :
sum of the kinetic and nuclear electronic potential
sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
@ -259,27 +259,27 @@ Documentation
Undocumented
`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L260>`_
`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L233>`_
Transposed arrays for pseudopotentials
`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L278>`_
`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L251>`_
Transposed arrays for pseudopotentials
`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L259>`_
`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L232>`_
Transposed arrays for pseudopotentials
`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L277>`_
`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L250>`_
Transposed arrays for pseudopotentials
`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L258>`_
`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
Transposed arrays for pseudopotentials
`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L276>`_
`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
Transposed arrays for pseudopotentials

2
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@ -42,7 +42,7 @@ Documentation
Undocumented
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L22>`_
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L25>`_
overlap matrix of the ao_ortho_lowdin
supposed to be the Identity

101
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@ -78,33 +78,64 @@ Documentation
AO overlap matrix in the spherical basis set
`ao_ortho_canonical_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L85>`_
`ao_ortho_cano_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L278>`_
Transform A from the AO basis to the orthogonal AO basis
.br
C^(-1).A_ao.Ct^(-1)
`ao_ortho_canonical_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L95>`_
matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos
ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
`ao_ortho_canonical_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L86>`_
`ao_ortho_canonical_coef_inv <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L86>`_
ao_ortho_canonical_coef^(-1)
`ao_ortho_canonical_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L96>`_
matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos
ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
`ao_ortho_canonical_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L130>`_
`ao_ortho_canonical_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L144>`_
overlap matrix of the ao_ortho_canonical.
Expected to be the Identity
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L144>`_
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L156>`_
Transform A from the AO basis to the MO basis
.br
C.A_ao.Ct
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L1>`_
Cholesky decomposition of AO Density matrix to
generate MOs
Cholesky decomposition of AO Density matrix
.br
n : Number of AOs
m : Number of MOs
.br
P(LDP,n) : Density matrix in AO basis
.br
C(LDC,m) : MOs
.br
tol_in : tolerance
.br
rank : Nomber of local MOs (output)
.br
`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L228>`_
`give_all_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L271>`_
Undocumented
`give_specific_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L278>`_
Undocumented
`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L244>`_
subroutine that rotates the jth MO with the kth MO
to give two new MO's that are
'+' = 1/sqrt(2) (|j> + |k>)
@ -125,31 +156,33 @@ Documentation
Undocumented
`mo_class <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ezfio_interface.irp.f#L6>`_
Core|Inactive|Active|Virtual|Deleted
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L29>`_
Molecular orbital coefficients on AO basis set
mo_coef(i,j) = coefficient of the ith ao on the jth mo
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L89>`_
`mo_coef_in_ao_ortho_basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L71>`_
MO coefficients in orthogonalized AO basis
.br
C^(-1).C_mo
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L103>`_
Molecular orbital coefficients on AO basis set
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L44>`_
Density matrix in MO basis
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L64>`_
Density matrix in MO basis (virtual MOs)
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L71>`_
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L85>`_
Molecular orbital coefficients on AO basis set
mo_coef(i,j) = coefficient of the ith ao on the jth mo
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L120>`_
`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L134>`_
MO occupation numbers
@ -161,11 +194,13 @@ Documentation
Undocumented
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L170>`_
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L184>`_
Transform A from the MO basis to the AO basis
.br
(S.C).A_mo.(S.C)t
`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L202>`_
`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L218>`_
Transform A from the MO basis to the S^-1 AO basis
@ -177,7 +212,15 @@ Documentation
Aligned variable for dimensioning of arrays
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L107>`_
`permut_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mo_permutation.irp.f#L1>`_
Undocumented
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/print_mo_in_space.irp.f#L1>`_
Undocumented
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L121>`_
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
@ -189,6 +232,22 @@ Documentation
Undocumented
`svd_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L53>`_
Singular value decomposition of the AO Density matrix
.br
n : Number of AOs
m : Number of MOs
.br
P(LDP,n) : Density matrix in AO basis
.br
C(LDC,m) : MOs
.br
tol_in : tolerance
.br
rank : Nomber of local MOs (output)
.br
`swap_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/swap_mos.irp.f#L1>`_
Undocumented

37
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@ -34,11 +34,15 @@ Documentation
.. by the `update_README.py` script.
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L172>`_
`disk_access_nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L191>`_
Array of the name of element, sorted by nuclear charge (integer)
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L26>`_
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L44>`_
Nuclear charges
@ -80,11 +84,11 @@ Documentation
nucl_dist_vec : Nucleus-nucleus distances vectors
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L64>`_
Nuclear labels
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L46>`_
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L25>`_
Number of nuclei
@ -99,3 +103,28 @@ Documentation
`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
Centroid of the positive charges
`slater_bragg_radii <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L1>`_
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
`slater_bragg_radii_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L65>`_
Undocumented
`slater_bragg_radii_per_atom_ua <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L73>`_
Undocumented
`slater_bragg_radii_ua <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L57>`_
Undocumented
`slater_bragg_type_inter_distance <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L81>`_
Undocumented
`slater_bragg_type_inter_distance_ua <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L95>`_
Undocumented

238
src/Utils/README.rst
View File

@ -28,11 +28,11 @@ Documentation
Compute 1st dimension such that it is aligned for vectorization.
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L320>`_
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L372>`_
Apply the rotation found by find_rotation
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L371>`_
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L355>`_
Undocumented
@ -75,19 +75,24 @@ Documentation
Undocumented
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L27>`_
`degree_max_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/angular_integration.irp.f#L1>`_
integrate correctly a polynom of order "degree_max_integration_lebedev"
needed for the angular integration according to LEBEDEV formulae
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_323#L27>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L94>`_
`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L90>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
This is a version for very large arrays where the indices need
to be in integer*8 format
`dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L339>`_
`dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_270#L30>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -114,7 +119,7 @@ Documentation
1/n!
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L301>`_
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L353>`_
Find A.C = B
@ -140,7 +145,11 @@ Documentation
Undocumented
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
`get_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L271>`_
Returns the inverse of the square matrix A
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L299>`_
Find C = A^-1
@ -175,13 +184,13 @@ Documentation
Undocumented
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L210>`_
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L312>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L273>`_
`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L375>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -189,13 +198,13 @@ Documentation
to be in integer*8 format
`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L744>`_
`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L1008>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L807>`_
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L1071>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -203,13 +212,13 @@ Documentation
to be in integer*8 format
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L566>`_
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L776>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L629>`_
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L839>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -217,13 +226,13 @@ Documentation
to be in integer*8 format
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L388>`_
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L544>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L451>`_
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L607>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -231,13 +240,13 @@ Documentation
to be in integer*8 format
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L32>`_
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L80>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L95>`_
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L143>`_
Sort array x(isize) using the heap sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -249,70 +258,70 @@ Documentation
Hermite polynomial
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L327>`_
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_605#L423>`_
Sort integer array x(isize) using the radix sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
iradix should be -1 in input.
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L102>`_
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_323#L102>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L271>`_
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L261>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
This is a version for very large arrays where the indices need
to be in integer*8 format
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L873>`_
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_291#L34>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L165>`_
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_605#L213>`_
Sort integer array x(isize) using the radix sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
iradix should be -1 in input.
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L651>`_
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_605#L843>`_
Sort integer array x(isize) using the radix sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
iradix should be -1 in input.
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L77>`_
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_323#L77>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L212>`_
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L204>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
This is a version for very large arrays where the indices need
to be in integer*8 format
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L695>`_
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_291#L18>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L180>`_
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L234>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L61>`_
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L59>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -320,13 +329,13 @@ Documentation
to be in integer*8 format
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L714>`_
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L930>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L238>`_
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L230>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -334,13 +343,13 @@ Documentation
to be in integer*8 format
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L536>`_
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L698>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L179>`_
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L173>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -348,13 +357,13 @@ Documentation
to be in integer*8 format
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L358>`_
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L466>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L120>`_
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L116>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -362,13 +371,13 @@ Documentation
to be in integer*8 format
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L2>`_
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L2>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L2>`_
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L2>`_
Sort array x(isize) using the insertion sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
@ -376,43 +385,43 @@ Documentation
to be in integer*8 format
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L278>`_
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L262>`_
1/i
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L3>`_
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_605#L3>`_
Sort integer array x(isize) using the radix sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
iradix should be -1 in input.
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L489>`_
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_605#L633>`_
Sort integer array x(isize) using the radix sort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
iradix should be -1 in input.
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L52>`_
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_323#L52>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L153>`_
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L147>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
This is a version for very large arrays where the indices need
to be in integer*8 format
`isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L517>`_
`isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_291#L2>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L399>`_
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L451>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -423,7 +432,7 @@ Documentation
.br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L462>`_
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L519>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -434,7 +443,7 @@ Documentation
.br
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L332>`_
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L384>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -445,7 +454,7 @@ Documentation
.br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L528>`_
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -460,11 +469,11 @@ Documentation
n!
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L395>`_
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L379>`_
Transform to lower case
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L70>`_
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L66>`_
Undocumented
@ -472,17 +481,25 @@ Documentation
Undocumented
`matrix_vector_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L666>`_
performs u1 =! performs u1 +( u0 * matrix)
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
Multiply two polynomials
D(t) =! D(t) +( B(t)*C(t))
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L348>`_
`n_points_integration_angular_lebedev <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/angular_integration.irp.f#L11>`_
Number of points needed for the angular integral
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L332>`_
Normalizes vector u
u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L288>`_
Number of current OpenMP threads
@ -504,7 +521,7 @@ Documentation
.br
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L162>`_
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L187>`_
Compute C_new=C_old.S^-1/2 orthogonalization.
.br
overlap : overlap matrix
@ -518,7 +535,7 @@ Documentation
.br
LDC : leftmost dimension of C
.br
m : Coefficients matrix is MxN, ( array is (LDC,N) )
M : Coefficients matrix is MxN, ( array is (LDC,N) )
.br
@ -535,6 +552,19 @@ Documentation
.br
`ortho_qr_unblocked <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L160>`_
Orthogonalization using Q.R factorization
.br
A : matrix to orthogonalize
.br
LDA : leftmost dimension of A
.br
n : Number of rows of A
.br
m : Number of columns of A
.br
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
Undocumented
@ -561,6 +591,12 @@ Documentation
.br
`phi_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/angular_integration.irp.f#L41>`_
Theta phi values together with the weights values for the angular integration :
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
Note that theta and phi are in DEGREES !!
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L29>`_
Current status for displaying progress bars. Global variable.
@ -581,6 +617,56 @@ Documentation
Current status for displaying progress bars. Global variable.
`quick_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L262>`_
Sort array x(isize) using the quicksort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`quick_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L958>`_
Sort array x(isize) using the quicksort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`quick_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L726>`_
Sort array x(isize) using the quicksort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`quick_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L494>`_
Sort array x(isize) using the quicksort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`quick_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L30>`_
Sort array x(isize) using the quicksort algorithm.
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`rec__quicksort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L43>`_
Undocumented
`rec_d_quicksort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L275>`_
Undocumented
`rec_i2_quicksort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L971>`_
Undocumented
`rec_i8_quicksort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L739>`_
Undocumented
`rec_i_quicksort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L507>`_
Undocumented
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L363>`_
Recenter two polynomials
@ -620,28 +706,48 @@ Documentation
Undocumented
`set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L2>`_
`set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_323#L2>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L35>`_
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_388#L33>`_
array A has already been sorted, and iorder has contains the new order of
elements of A. This subroutine changes the order of x to match the new order of A.
This is a version for very large arrays where the indices need
to be in integer*8 format
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L642>`_
Undocumented
`sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L161>`_
`sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_270#L2>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`sorted_dnumber <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L441>`_
Returns the number of sorted elements
`sorted_i2number <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L1137>`_
Returns the number of sorted elements
`sorted_i8number <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L905>`_
Returns the number of sorted elements
`sorted_inumber <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L673>`_
Returns the number of sorted elements
`sorted_number <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_238#L209>`_
Returns the number of sorted elements
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L1>`_
Starts the progress bar
@ -659,22 +765,34 @@ Documentation
.br
`theta_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/angular_integration.irp.f#L40>`_
Theta phi values together with the weights values for the angular integration :
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
Note that theta and phi are in DEGREES !!
`transpose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L2>`_
Transpose input matrix A into output matrix B
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L334>`_
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L318>`_
Compute <u|u>
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L320>`_
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
Compute <u|v>
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L289>`_
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L273>`_
The equivalent of cpu_time, but for the wall time.
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L264>`_
`weights_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/angular_integration.irp.f#L42>`_
Theta phi values together with the weights values for the angular integration :
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
Note that theta and phi are in DEGREES !!
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L248>`_
Write the last git commit in file iunit.

3
src/Utils/need.irp.f
View File

@ -1,12 +1,11 @@
double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB)
double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l)
implicit double precision(a-h,o-z)
dimension nA(3),nB(3)
dimension A(3),B(3)
gamtot=gamA+gamB
SABpartial=1.d0
l=3
u=gamA/gamtot*A(l)+gamB/gamtot*B(l)
arg=gamtot*u**2-gamA*A(l)**2-gamB*B(l)**2
alpha=dexp(arg)

84
src/ZMQ/README.rst
View File

@ -21,55 +21,63 @@ Documentation
.. by the `update_README.py` script.
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L677>`_
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L704>`_
Get a task from the task server
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L594>`_
`add_task_to_taskserver_recv <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L761>`_
Get a task from the task server
`add_task_to_taskserver_send <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L736>`_
Get a task from the task server
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L621>`_
Connect to the task server and obtain the worker ID
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L664>`_
Disconnect from the task server
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L559>`_
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L583>`_
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L419>`_
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
Terminate socket on which the results are sent.
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L437>`_
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L444>`_
Terminate socket on which the results are sent.
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L456>`_
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L470>`_
Terminate socket on which the results are sent.
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L401>`_
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L404>`_
Terminate socket on which the results are sent.
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L790>`_
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L890>`_
Terminate the socket from the application to qp_run
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L737>`_
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L836>`_
Get a task from the task server
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L490>`_
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L506>`_
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L164>`_
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L161>`_
Socket on which the collector and the main communicate
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L224>`_
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L221>`_
Socket on which the results are sent. If thread is 1, use inproc
@ -77,90 +85,98 @@ Documentation
Socket on which the results are sent. If thread is 1, use inproc
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L360>`_
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L363>`_
Socket to read the state published by the Task server
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L126>`_
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L123>`_
Socket on which the qp_run process replies
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L19>`_
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L16>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L67>`_
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L64>`_
Socket which pulls the results (2)
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L84>`_
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L81>`_
Address of the master qp_run socket
Example : tcp://130.120.229.139:12345
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L708>`_
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L807>`_
Get a task from the task server
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L855>`_
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L955>`_
Undocumented
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L879>`_
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L979>`_
Wait for the ZMQ state to be ready
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L907>`_
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1007>`_
Wait for the ZMQ state to be ready
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L780>`_
Aborts a running parallel computation
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L4>`_
Context for the ZeroMQ library
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L813>`_
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L913>`_
When a task is done, it has to be removed from the list of tasks on the qp_run
queue. This guarantees that the results have been received in the pull.
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L113>`_
`zmq_lock <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L5>`_
Context for the ZeroMQ library
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L110>`_
Return the value of the ZMQ port from the corresponding integer
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L20>`_
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L17>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L530>`_
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L553>`_
Set the job to Running in QP-run
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L42>`_
Socket which pulls the results (2)
`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L47>`_
`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L44>`_
Socket which pulls the results (2)
`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L44>`_
`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L41>`_
Socket which pulls the results (2)
`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L48>`_
`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
Socket which pulls the results (2)
`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L46>`_
`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L43>`_
Socket which pulls the results (2)
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L49>`_
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L46>`_
Socket which pulls the results (2)
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L482>`_
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L498>`_
Threads executing work through the ZeroMQ interface