LCPQ/quantum_package
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Merge lpqsv26:/home/caffarel/quantum_package

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This commit is contained in:
Anthony Scemama 2015-12-04 20:08:25 +01:00
commit 989b087f59
25 changed files with 221 additions and 166 deletions
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2
configure vendored
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@ -134,7 +134,7 @@ ezfio = Info(
default_path=join(QP_ROOT_INSTALL, "EZFIO")) default_path=join(QP_ROOT_INSTALL, "EZFIO"))
zeromq = Info( zeromq = Info(
url='http://download.zeromq.org/zeromq-4.1.3.tar.gz', url='http://download.zeromq.org/zeromq-4.0.7.tar.gz',
description=' ZeroMQ', description=' ZeroMQ',
default_path=join(QP_ROOT_LIB, "libzmq.a")) default_path=join(QP_ROOT_LIB, "libzmq.a"))

11
install/scripts/install_zeromq.sh
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@ -14,12 +14,15 @@ function _install()
cd "${BUILD}" cd "${BUILD}"
./configure --without-libsodium || exit 1 ./configure --without-libsodium || exit 1
make -j 8 || exit 1 make -j 8 || exit 1
rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
cp .libs/libzmq.a "${QP_ROOT}"/lib # cp .libs/libzmq.a "${QP_ROOT}"/lib
cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 # cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
cp src/.libs/libzmq.a "${QP_ROOT}"/lib
cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
cd "${QP_ROOT}"/lib cd "${QP_ROOT}"/lib
ln -s libzmq.so.5 libzmq.so # ln -s libzmq.so.5 libzmq.so
ln -s libzmq.so.4 libzmq.so
cd ${ORIG} cd ${ORIG}
return 0 return 0
} }

50
ocaml/qp_edit.ml
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@ -17,12 +17,12 @@ type keyword =
| Electrons | Electrons
| Mo_basis | Mo_basis
| Nuclei | Nuclei
| Determinants
| Hartree_fock
| Integrals_bielec
| Perturbation | Perturbation
| Properties | Hartree_fock
| Pseudo | Pseudo
| Integrals_bielec
| Determinants
| Properties
;; ;;
@ -32,12 +32,12 @@ let keyword_to_string = function
| Electrons -> "Electrons" | Electrons -> "Electrons"
| Mo_basis -> "MO basis" | Mo_basis -> "MO basis"
| Nuclei -> "Molecule" | Nuclei -> "Molecule"
| Determinants -> "Determinants"
| Hartree_fock -> "Hartree_fock"
| Integrals_bielec -> "Integrals_bielec"
| Perturbation -> "Perturbation" | Perturbation -> "Perturbation"
| Properties -> "Properties" | Hartree_fock -> "Hartree_fock"
| Pseudo -> "Pseudo" | Pseudo -> "Pseudo"
| Integrals_bielec -> "Integrals_bielec"
| Determinants -> "Determinants"
| Properties -> "Properties"
;; ;;
@ -86,18 +86,18 @@ let get s =
f Ao_basis.(read, to_rst) f Ao_basis.(read, to_rst)
| Determinants_by_hand -> | Determinants_by_hand ->
f Determinants_by_hand.(read, to_rst) f Determinants_by_hand.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Perturbation -> | Perturbation ->
f Perturbation.(read, to_rst) f Perturbation.(read, to_rst)
| Properties -> | Hartree_fock ->
f Properties.(read, to_rst) f Hartree_fock.(read, to_rst)
| Pseudo -> | Pseudo ->
f Pseudo.(read, to_rst) f Pseudo.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
end end
with with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@ -135,12 +135,12 @@ let set str s =
in in
let open Input in let open Input in
match s with match s with
| Determinants -> write Determinants.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s | Perturbation -> write Perturbation.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s | Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s | Pseudo -> write Pseudo.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s | Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s | Nuclei -> write Nuclei.(of_rst, write) s
@ -188,12 +188,12 @@ let run check_only ezfio_filename =
Nuclei ; Nuclei ;
Ao_basis; Ao_basis;
Electrons ; Electrons ;
Determinants ;
Hartree_fock ;
Integrals_bielec ;
Perturbation ; Perturbation ;
Properties ; Hartree_fock ;
Pseudo ; Pseudo ;
Integrals_bielec ;
Determinants ;
Properties ;
Mo_basis; Mo_basis;
Determinants_by_hand ; Determinants_by_hand ;
] ]
@ -212,7 +212,7 @@ let run check_only ezfio_filename =
match check_only with match check_only with
| true -> () | true -> ()
| false -> | false ->
Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename Printf.sprintf "%s %s" editor temp_filename
|> Sys.command_exn |> Sys.command_exn
; ;

1
plugins/CISD/.gitignore vendored
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@ -20,6 +20,7 @@ Pseudo
Selectors_full Selectors_full
SingleRefMethod SingleRefMethod
Utils Utils
ZMQ
cisd cisd
cisd_lapack cisd_lapack
ezfio_interface.irp.f ezfio_interface.irp.f

1
plugins/CISD_selected/.gitignore vendored
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@ -23,6 +23,7 @@ Pseudo
Selectors_full Selectors_full
SingleRefMethod SingleRefMethod
Utils Utils
ZMQ
cisd_selection cisd_selection
ezfio_interface.irp.f ezfio_interface.irp.f
irpf90.make irpf90.make

4
plugins/CISD_selected/README.rst
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@ -196,6 +196,10 @@ Documentation
.. by the `update_README.py` script. .. by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
Undocumented
h_apply_cisd h_apply_cisd
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.

1
plugins/FCIdump/.gitignore vendored
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@ -16,6 +16,7 @@ Makefile.depend
Nuclei Nuclei
Pseudo Pseudo
Utils Utils
ZMQ
ezfio_interface.irp.f ezfio_interface.irp.f
fcidump fcidump
irpf90.make irpf90.make

1
plugins/Full_CI/.gitignore vendored
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@ -22,6 +22,7 @@ Properties
Pseudo Pseudo
Selectors_full Selectors_full
Utils Utils
ZMQ
ezfio_interface.irp.f ezfio_interface.irp.f
full_ci full_ci
full_ci_no_skip full_ci_no_skip

1
plugins/Hartree_Fock/.gitignore vendored
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@ -18,6 +18,7 @@ Nuclei
Pseudo Pseudo
SCF SCF
Utils Utils
ZMQ
ezfio_interface.irp.f ezfio_interface.irp.f
irpf90.make irpf90.make
irpf90_entities irpf90_entities

4
plugins/Hartree_Fock/README.rst
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@ -52,7 +52,7 @@ Documentation
Diagonal Fock matrix in the MO basis 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#L67>`_ `diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L112>`_
diagonal element of the fock matrix calculated as the sum over all the interactions diagonal element of the fock matrix calculated as the sum over all the interactions
with all the electrons in the RHF determinant with all the electrons in the RHF determinant
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
@ -114,7 +114,7 @@ Documentation
.br .br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L375>`_ `fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L392>`_
Undocumented Undocumented

2
plugins/MP2/.gitignore vendored
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@ -22,8 +22,10 @@ Pseudo
Selectors_full Selectors_full
SingleRefMethod SingleRefMethod
Utils Utils
ZMQ
ezfio_interface.irp.f ezfio_interface.irp.f
irpf90.make irpf90.make
irpf90_entities irpf90_entities
mp2 mp2
mp2_wf
tags tags

29
plugins/MP2/README.rst
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@ -83,6 +83,35 @@ h_apply_mp2_monoexc
Assume N_int is already provided. Assume N_int is already provided.
h_apply_mp2_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_mp2_selection_diexc
Undocumented
h_apply_mp2_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_mp2_selection_diexcp
Undocumented
h_apply_mp2_selection_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2.irp.f#L1>`_ `mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2.irp.f#L1>`_
Undocumented Undocumented
`mp2_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2_wf.irp.f#L1>`_
Save the MP2 wave function

63
plugins/MRCC_Utils/mrcc_dress.irp.f
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@ -14,54 +14,6 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
END_PROVIDER END_PROVIDER
! subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
! use bitmasks
! implicit none
!
! integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
! integer, intent(in) :: N_fullList
! integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
! integer,intent(out) :: idx_miniList(N_fullList), N_miniList
! integer, intent(in) :: Nint
! integer(bit_kind) :: key_mask(Nint, 2)
! integer :: ni, i, n_a, n_b, e_a, e_b
!
!
! n_a = 0
! n_b = 0
! do ni=1,nint
! n_a = n_a + popcnt(key_mask(ni,1))
! n_b = n_b + popcnt(key_mask(ni,2))
! end do
!
! if(n_a == 0) then
! N_miniList = N_fullList
! miniList(:,:,:) = fullList(:,:,:)
! do i=1,N_fullList
! idx_miniList(i) = i
! end do
! return
! end if
!
! N_miniList = 0
!
! do i=1,N_fullList
! e_a = n_a
! e_b = n_b
! do ni=1,nint
! e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
! e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
! end do
!
! if(e_a + e_b <= 2) then
! N_miniList = N_miniList + 1
! miniList(:,:,N_miniList) = fullList(:,:,i)
! idx_miniList(N_miniList) = i
! end if
! end do
! end subroutine
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask) subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
use bitmasks use bitmasks
implicit none implicit none
@ -273,22 +225,9 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
i_loop : do i=1,N_selected i_loop : do i=1,N_selected
if(is_connected_to(det_buffer(ni,1,i), miniList, Nint, N_miniList)) then if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
cycle cycle
end if end if
! do j=1,N_miniList
! nt = 0
! do ni=1,Nint
! nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
! end do
! if(nt <= 4) then
! cycle i_loop
! end if
! end do
! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
! i_generator,N_det_generators) /= 0) then
! cycle i_loop
! end if
! Select determinants that are triple or quadruple excitations ! Select determinants that are triple or quadruple excitations
! from the ref ! from the ref

1
plugins/QmcChem/.gitignore vendored
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@ -16,6 +16,7 @@ Makefile.depend
Nuclei Nuclei
Pseudo Pseudo
Utils Utils
ZMQ
ezfio_interface.irp.f ezfio_interface.irp.f
irpf90.make irpf90.make
irpf90_entities irpf90_entities

2
src/AO_Basis/README.rst
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@ -117,7 +117,7 @@ Documentation
:math:`\int \chi_i(r) \chi_j(r) dr)` :math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L65>`_ `ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_
Overlap between absolute value of atomic basis functions: Overlap between absolute value of atomic basis functions:
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)` :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`

14
src/Bitmask/README.rst
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@ -80,7 +80,7 @@ Documentation
Bitmask to include all possible single excitations from Hartree-Fock Bitmask to include all possible single excitations from Hartree-Fock
`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L350>`_ `core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L344>`_
Reunion of the inactive, active and virtual bitmasks Reunion of the inactive, active and virtual bitmasks
@ -142,7 +142,7 @@ Documentation
Hartree Fock bit mask Hartree Fock bit mask
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L364>`_ `i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L358>`_
Current bitmask for the generators Current bitmask for the generators
@ -150,7 +150,7 @@ Documentation
Bitmasks for the inactive orbitals that are excited in post CAS method Bitmasks for the inactive orbitals that are excited in post CAS method
`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L338>`_ `inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L332>`_
Reunion of the inactive and virtual bitmasks Reunion of the inactive and virtual bitmasks
@ -158,7 +158,7 @@ Documentation
Undocumented Undocumented
`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L304>`_ `list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L298>`_
Undocumented Undocumented
@ -167,7 +167,7 @@ Documentation
occupations "list(N_int*bit_kind_size,2) occupations "list(N_int*bit_kind_size,2)
`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L305>`_ `list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L299>`_
Undocumented Undocumented
@ -219,11 +219,11 @@ Documentation
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask 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#L325>`_ `reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L319>`_
Reunion of the inactive, active and virtual bitmasks Reunion of the inactive, active and virtual bitmasks
`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L373>`_ `unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L367>`_
Bitmask reprenting the unpaired alpha electrons in the HF_bitmask Bitmask reprenting the unpaired alpha electrons in the HF_bitmask

2
src/Determinants/README.rst
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@ -316,7 +316,7 @@ Documentation
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L205>`_ `filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L197>`_
standard filter_connected_i_H_psi but returns in addition standard filter_connected_i_H_psi but returns in addition
.br .br
the array of the index of the non connected determinants to key1 the array of the index of the non connected determinants to key1

36
src/Ezfio_files/README.rst
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@ -203,6 +203,14 @@ output_bitmask
Output file for Bitmask Output file for Bitmask
output_cisd
Output file for CISD
output_cisd_selected
Output file for CISD_selected
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_ `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 Initial CPU and wall times when printing in the output files
@ -219,6 +227,10 @@ output_ezfio_files
Output file for Ezfio_files Output file for Ezfio_files
output_fcidump
Output file for FCIdump
output_full_ci output_full_ci
Output file for Full_CI Output file for Full_CI
@ -247,12 +259,8 @@ output_moguess
Output file for MOGuess Output file for MOGuess
output_mrcc_cassd output_mp2
Output file for MRCC_CASSD Output file for MP2
output_mrcc_utils
Output file for MRCC_Utils
output_nuclei output_nuclei
@ -271,18 +279,14 @@ output_pseudo
Output file for 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_selectors_full
Output file for Selectors_full Output file for Selectors_full
output_singlerefmethod
Output file for SingleRefMethod
output_utils output_utils
Output file for Utils Output file for Utils
@ -291,6 +295,10 @@ output_utils
Initial CPU and wall times when printing in the output files Initial CPU and wall times when printing in the output files
output_zmq
Output file for ZMQ
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_ `write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
Write an logical value in output Write an logical value in output

1
src/Integrals_Bielec/.gitignore vendored
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@ -13,6 +13,7 @@ Makefile.depend
Nuclei Nuclei
Pseudo Pseudo
Utils Utils
ZMQ
ezfio_interface.irp.f ezfio_interface.irp.f
irpf90.make irpf90.make
irpf90_entities irpf90_entities

77
src/Integrals_Bielec/README.rst
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@ -31,6 +31,7 @@ Needed Modules
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_ * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
Documentation Documentation
============= =============
@ -47,7 +48,7 @@ Documentation
i(r1) j(r1) 1/r12 k(r2) l(r2) 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#L501>`_ `ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L442>`_
Needed to compute Schwartz inequalities Needed to compute Schwartz inequalities
@ -61,6 +62,14 @@ Documentation
i(r1) j(r2) 1/r12 k(r1) l(r2) 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#L57>`_
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#L1>`_
Computes a buffer of integrals
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_ `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
AO integrals AO integrals
@ -89,7 +98,7 @@ Documentation
Frees the memory of the AO map Frees the memory of the AO map
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L422>`_ `clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L508>`_
Frees the memory of the MO map Frees the memory of the MO map
@ -97,6 +106,10 @@ Documentation
Compute AO 1/r12 integrals for all i and fixed j,k,l 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#L1202>`_
Parallel client for AO integrals
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_ `disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
Read/Write AO integrals from/to disk [ Write | Read | None ] Read/Write AO integrals from/to disk [ Write | Read | None ]
@ -109,15 +122,15 @@ Documentation
Compute integrals on the fly Compute integrals on the fly
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L3>`_ `dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L3>`_
Save to disk the $ao integrals 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_567#L137>`_ `dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L137>`_
Save to disk the $ao integrals Save to disk the $ao integrals
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L664>`_ `eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L605>`_
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) 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) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@ -139,7 +152,7 @@ Documentation
t_w(i,2,k) = t(i) 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#L526>`_ `general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L467>`_
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
@ -161,11 +174,11 @@ Documentation
Returns the number of elements in the AO map 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#L281>`_ `get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L280>`_
Returns one integral <ij|kl> in the MO basis 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#L299>`_ `get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
Returns one integral <ij|kl> in the MO basis Returns one integral <ij|kl> in the MO basis
@ -174,47 +187,47 @@ Documentation
i for j,k,l fixed. i for j,k,l fixed.
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_ `get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
Returns multiple integrals <ij|kl> in the MO basis, all Returns multiple integrals <ij|kl> in the MO basis, all
i(1)j(1) 1/r12 k(2)l(2) i(1)j(2) 1/r12 k(1)l(2)
i for j,k,l fixed. 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#L414>`_ `get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L418>`_
Return the number of elements in the MO map 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#L874>`_ `give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L819>`_
subroutine that returns the explicit polynom in term of the "t" subroutine that returns the explicit polynom in term of the "t"
variable of the following polynomw : 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(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#L795>`_ `i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L738>`_
recursive function involved in the bielectronic integral 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#L937>`_ `i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L882>`_
recursive function involved in the bielectronic integral 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#L1057>`_ `i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1002>`_
recursive function involved in the bielectronic integral 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#L1111>`_ `i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1056>`_
recursive function involved in the bielectronic integral 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#L971>`_ `i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L916>`_
recursive function involved in the bielectronic integral 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#L830>`_ `i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
recursive function involved in the bielectronic integral 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#L1173>`_ `i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1118>`_
recursive function involved in the bielectronic integral recursive function involved in the bielectronic integral
@ -222,21 +235,21 @@ Documentation
Create new entry into AO map 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#L265>`_ `insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
Create new entry into MO map, or accumulate in an existing entry 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#L721>`_ `integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L662>`_
calculate the integral of the polynom :: 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) 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) between ( 0 ; 1)
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L89>`_ `load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L89>`_
Read from disk the $ao integrals 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_567#L223>`_ `load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L223>`_
Read from disk the $ao integrals Read from disk the $ao integrals
@ -244,43 +257,43 @@ Documentation
Returns one integral <ij|kl> in the MO basis 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#L465>`_ `mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L464>`_
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_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(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#L467>`_ `mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_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(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#L327>`_ `mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij 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_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_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#L466>`_ `mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_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(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#L326>`_ `mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij 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_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_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#L325>`_ `mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L324>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij 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_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L492>`_ `mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L491>`_
Needed to compute Schwartz inequalities Needed to compute Schwartz inequalities
@ -304,7 +317,7 @@ Documentation
Aligned n_pt_max_integrals Aligned n_pt_max_integrals
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L860>`_ `n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L805>`_
Returns the upper boundary of the degree of the polynomial involved in the Returns the upper boundary of the degree of the polynomial involved in the
bielctronic integral : 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) 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)

2
src/MOGuess/.gitignore vendored
View File

@ -15,6 +15,8 @@ Nuclei
Pseudo Pseudo
Utils Utils
ezfio_interface.irp.f ezfio_interface.irp.f
guess_overlap
irpf90.make irpf90.make
irpf90_entities irpf90_entities
tags tags
truncate_mos

8
src/MOGuess/README.rst
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@ -43,6 +43,10 @@ Documentation
supposed to be the Identity supposed to be the Identity
`guess_mimi <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/guess_overlap.irp.f#L1>`_
Produce `H_core` MO orbital
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_ `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
Produce `H_core` MO orbital Produce `H_core` MO orbital
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
@ -51,3 +55,7 @@ Documentation
`hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_ `hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
Produce `H_core` MO orbital Produce `H_core` MO orbital
`prog_truncate_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/truncate_mos.irp.f#L1>`_
Truncate MO set

10
src/MO_Basis/README.rst
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@ -76,11 +76,11 @@ Documentation
by convention, the '-' MO is in the greater index (max(j,k)) by convention, the '-' MO is in the greater index (max(j,k))
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_ `mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L47>`_
Undocumented Undocumented
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L62>`_ `mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
Undocumented Undocumented
@ -116,7 +116,7 @@ Documentation
Undocumented Undocumented
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L144>`_ `mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L185>`_
Undocumented Undocumented
@ -143,3 +143,7 @@ Documentation
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L1>`_ `save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L1>`_
Undocumented Undocumented
`save_mos_truncated <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
Undocumented

27
src/Utils/README.rst
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@ -36,7 +36,7 @@ Documentation
Compute 1st dimension such that it is aligned for vectorization. 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#L168>`_ `apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L196>`_
Apply the rotation found by find_rotation Apply the rotation found by find_rotation
@ -122,7 +122,7 @@ Documentation
1/n! 1/n!
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_ `find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L177>`_
Find A.C = B Find A.C = B
@ -148,7 +148,7 @@ Documentation
Undocumented Undocumented
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_ `get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L123>`_
Find C = A^-1 Find C = A^-1
@ -420,7 +420,7 @@ Documentation
contains the new order of the elements. contains the new order of the elements.
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_ `lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L275>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -431,7 +431,7 @@ Documentation
.br .br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_ `lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L338>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -442,7 +442,7 @@ Documentation
.br .br
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L180>`_ `lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L208>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -453,7 +453,7 @@ Documentation
.br .br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_ `lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L404>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -482,7 +482,7 @@ Documentation
Number of current OpenMP threads Number of current OpenMP threads
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_ `ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L46>`_
Compute C_new=C_old.S^-1/2 canonical orthogonalization. Compute C_new=C_old.S^-1/2 canonical orthogonalization.
.br .br
overlap : overlap matrix overlap : overlap matrix
@ -597,7 +597,7 @@ Documentation
to be in integer*8 format to be in integer*8 format
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_ `set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L461>`_
Undocumented Undocumented
@ -615,6 +615,15 @@ Documentation
Stop the progress bar Stop the progress bar
`svd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
Compute A = U.D.Vt
.br
LDx : leftmost dimension of x
.br
Dimsneion of A is m x n
.br
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_ `trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine. What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.

35
src/ZMQ/README.rst
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@ -5,11 +5,38 @@ ZMQ
Socket address : defined as an environment variable : QP_RUN_ADDRESS Socket address : defined as an environment variable : QP_RUN_ADDRESS
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation Documentation
============= =============
.. Do not edit this section It was auto-generated .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L13>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L4>`_
Context for the ZeroMQ library
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L38>`_
Undocumented
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L14>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`zmq_socket_pull <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L87>`_
Socket which pulls the results (2)
`zmq_socket_push <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L70>`_
Socket on which to push the results (1)
`zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L47>`_
Socket on which the qp_run process replies