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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

Merge lpqsv26:/home/caffarel/quantum_package

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

2
configure vendored
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@ -134,7 +134,7 @@ ezfio = Info(
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
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',
default_path=join(QP_ROOT_LIB, "libzmq.a"))

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@ -14,12 +14,15 @@ function _install()
cd "${BUILD}"
./configure --without-libsodium || exit 1
make -j 8 || exit 1
rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
cp .libs/libzmq.a "${QP_ROOT}"/lib
cp .libs/libzmq.so "${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.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
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}
return 0
}

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

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@ -20,6 +20,7 @@ Pseudo
Selectors_full
SingleRefMethod
Utils
ZMQ
cisd
cisd_lapack
ezfio_interface.irp.f

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@ -23,6 +23,7 @@ Pseudo
Selectors_full
SingleRefMethod
Utils
ZMQ
cisd_selection
ezfio_interface.irp.f
irpf90.make

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@ -196,6 +196,10 @@ Documentation
.. 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
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.

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@ -16,6 +16,7 @@ Makefile.depend
Nuclei
Pseudo
Utils
ZMQ
ezfio_interface.irp.f
fcidump
irpf90.make

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@ -22,6 +22,7 @@ Properties
Pseudo
Selectors_full
Utils
ZMQ
ezfio_interface.irp.f
full_ci
full_ci_no_skip

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@ -18,6 +18,7 @@ Nuclei
Pseudo
SCF
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities

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@ -52,7 +52,7 @@ 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#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
with all the electrons in the RHF determinant
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
@ -114,7 +114,7 @@ Documentation
.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

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@ -22,8 +22,10 @@ Pseudo
Selectors_full
SingleRefMethod
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities
mp2
mp2_wf
tags

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@ -83,6 +83,35 @@ h_apply_mp2_monoexc
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>`_
Undocumented
`mp2_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2_wf.irp.f#L1>`_
Save the MP2 wave function

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@ -14,54 +14,6 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
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)
use bitmasks
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
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
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
! from the ref

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@ -16,6 +16,7 @@ Makefile.depend
Nuclei
Pseudo
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities

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@ -117,7 +117,7 @@ Documentation
: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:
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`

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@ -80,7 +80,7 @@ Documentation
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
@ -142,7 +142,7 @@ Documentation
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
@ -150,7 +150,7 @@ Documentation
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
@ -158,7 +158,7 @@ Documentation
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
@ -167,7 +167,7 @@ Documentation
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
@ -219,11 +219,11 @@ Documentation
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
`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

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@ -316,7 +316,7 @@ Documentation
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
.br
the array of the index of the non connected determinants to key1

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@ -203,6 +203,14 @@ output_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>`_
Initial CPU and wall times when printing in the output files
@ -219,6 +227,10 @@ output_ezfio_files
Output file for Ezfio_files
output_fcidump
Output file for FCIdump
output_full_ci
Output file for Full_CI
@ -247,12 +259,8 @@ output_moguess
Output file for MOGuess
output_mrcc_cassd
Output file for MRCC_CASSD
output_mrcc_utils
Output file for MRCC_Utils
output_mp2
Output file for MP2
output_nuclei
@ -271,18 +279,14 @@ 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_singlerefmethod
Output file for SingleRefMethod
output_utils
Output file for Utils
@ -291,6 +295,10 @@ output_utils
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 an logical value in output

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@ -13,6 +13,7 @@ Makefile.depend
Nuclei
Pseudo
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities

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@ -31,6 +31,7 @@ Needed Modules
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
Documentation
=============
@ -47,7 +48,7 @@ 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#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
@ -61,6 +62,14 @@ 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#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
@ -89,7 +98,7 @@ Documentation
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
@ -97,6 +106,10 @@ 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#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>`_
Read/Write AO integrals from/to disk [ Write | Read | None ]
@ -109,15 +122,15 @@ Documentation
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
`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
`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 ::
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)
@ -139,7 +152,7 @@ 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#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
@ -161,11 +174,11 @@ Documentation
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
`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
@ -174,47 +187,47 @@ Documentation
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
i(1)j(1) 1/r12 k(2)l(2)
i for j,k,l fixed.
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#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
`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"
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#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
`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
`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
`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
`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
`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
`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
@ -222,21 +235,21 @@ Documentation
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
`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 ::
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_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
`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
@ -244,43 +257,43 @@ Documentation
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_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#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_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#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_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#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_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#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_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#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_exchange_from_ao(i,j) = J_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
@ -304,7 +317,7 @@ 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#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
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)

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

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@ -43,6 +43,10 @@ Documentation
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>`_
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
@ -51,3 +55,7 @@ Documentation
`hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
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

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@ -76,11 +76,11 @@ Documentation
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
`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
@ -116,7 +116,7 @@ Documentation
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
@ -143,3 +143,7 @@ Documentation
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L1>`_
Undocumented
`save_mos_truncated <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
Undocumented

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@ -36,7 +36,7 @@ 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#L168>`_
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L196>`_
Apply the rotation found by find_rotation
@ -122,7 +122,7 @@ Documentation
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
@ -148,7 +148,7 @@ Documentation
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
@ -420,7 +420,7 @@ Documentation
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
.br
H is untouched between input and ouptut
@ -431,7 +431,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -442,7 +442,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -453,7 +453,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -482,7 +482,7 @@ Documentation
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.
.br
overlap : overlap matrix
@ -597,7 +597,7 @@ Documentation
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
@ -615,6 +615,15 @@ Documentation
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>`_
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.

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@ -5,11 +5,38 @@ ZMQ
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
=============
.. Do not edit this section It was auto-generated
.. 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