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qp2
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eginer 2019-02-06 15:29:28 +01:00
parent 2a98bc5d39 2016edd734
commit 977ccbad29
148 changed files with 1843 additions and 1020 deletions
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13
INSTALL.rst
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@ -210,6 +210,12 @@ Zlib
make
make install
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install zlib1g-dev
OCaml
@ -217,6 +223,13 @@ OCaml
*OCaml* is a general purpose programming language with an emphasis on expressiveness and safety.
* The following packages are required (Debian or Ubuntu):
.. code:: bash
sudo apt install libncurses5-dev pkg-config libgmp3-dev m4
* Download the installer of the OPAM package manager here :
`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
and move it in the :file:`${QP_ROOT}/external` directory

14
REPLACE
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@ -183,3 +183,17 @@ qp_name save_one_body_dm -r save_one_e_dm
qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
qp_name two_electron_energy -r two_e_energy
qp_name do_mono_excitation -r do_single_excitation
qp_name get_mono_excitation -r get_single_excitation
qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
qp_name is_connected_to_by_mono -r is_connected_to_by_single
qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
qp_name mono_excitation_wee -r single_excitation_wee
qp_name get_mono_excitation_spin
qp_name get_mono_excitation_spin -r get_single_excitation_spin
qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
qp_name i_h_j_mono_spin -r i_h_j_single_spin
qp_name i_Wee_j_mono -r i_Wee_j_single

4
TODO
View File

@ -49,8 +49,6 @@ Refaire les benchmarks
# Documentation de qpsh
# Documentation de /etc
# Extrapolation qui prend aussi en compe la variance? a tester
Parler dans le papier de rPT2
# Toto
Re-design de qp command
@ -58,3 +56,5 @@ Re-design de qp command
Doc: plugins et qp_plugins
Ajouter les symetries dans devel
Compiler ezfio avec openmp

4
bin/qp_export_as_tgz
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@ -154,7 +154,7 @@ for i in ${FORTRAN_EXEC} ; do
done > ${QPACKAGE_STATIC}/data/executables
mkdir --parents -- ${QPACKAGE_STATIC}/src/bitmask
cp ${QP_ROOT}/src/Bitmask/bitmasks_module.f90 ${QPACKAGE_STATIC}/src/bitmask
cp ${QP_ROOT}/src/bitmask/bitmasks_module.f90 ${QPACKAGE_STATIC}/src/bitmask
echo "Copying dynamic libraries"
@ -179,7 +179,7 @@ if [[ $? -ne 0 ]] ; then
exit 1
fi
cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} \
cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*,gfortran*,quad*} \
${QPACKAGE_STATIC}/lib/
#

2
config/gfortran.cfg
View File

@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -msse4.2
FCFLAGS : -Ofast -march=native
# Profiling flags
#################

19
configure vendored
View File

@ -353,23 +353,24 @@ EOF
done
source quantum_package.rc
NINJA=$(find_exe ninja)
if [[ ${NINJA} = $(not_found) ]] ; then
error "Ninja is not installed."
error "Ninja (ninja) is not installed."
fail
fi
IRPF90=$(find_exe irpf90)
if [[ ${IRPF90} = $(not_found) ]] ; then
error "IRPf90 is not installed."
error "IRPf90 (irpf90) is not installed."
fail
fi
ZEROMQ=$(find_lib -lzmq)
if [[ ${ZEROMQ} = $(not_found) ]] ; then
error "ZeroMQ is not installed."
error "ZeroMQ (zeromq) is not installed."
fail
fi
@ -387,31 +388,31 @@ fi
OCAML=$(find_exe ocaml)
if [[ ${OCAML} = $(not_found) ]] ; then
error "OCaml compiler is not installed."
error "OCaml (ocaml) compiler is not installed."
fail
fi
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
if [[ ${EZFIO} = $(not_found) ]] ; then
error "EZFIO is not installed."
error "EZFIO (ezfio) is not installed."
fail
fi
ZLIB=$(find_lib -lz)
if [[ ${ZLIB} = $(not_found) ]] ; then
error "Zlib is not installed."
error "Zlib (zlib) is not installed."
fail
fi
DOCOPT=$(find_python_lib docopt)
if [[ ${DOCOPT} = $(not_found) ]] ; then
error "docopt is not installed."
error "docopt (docopt) is not installed."
fail
fi
RESULTSFILE=$(find_python_lib resultsFile)
if [[ ${RESULTSFILE} = $(not_found) ]] ; then
error "resultsFile is not installed."
error "resultsFile (resultsFile) is not installed."
fail
fi

14
docs/source/_static/links.rst
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@ -12,7 +12,6 @@
.. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm
.. _IRPF90: http://irpf90.ups-tlse.fr
.. _LAPACK: http://www.netlib.org/lapack/
.. _Molden: http://cheminf.cmbi.ru.nl/molden/
.. _NECI: https://github.com/ghb24/NECI_STABLE
.. _Ninja: https://ninja-build.org/
.. _NWChem: http://www.nwchem-sw.org/
@ -53,12 +52,15 @@
.. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)`
.. |CI| replace:: :abbr:`CI (Configuration Interaction)`
.. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)`
.. |CASSCF| replace:: |CAS| - |SCF|
.. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)`
.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)`
.. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)`
.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)`
.. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)`
.. |FCIQMC| replace:: |FCI| - |QMC|
.. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)`
.. |HF| replace:: :abbr:`HF (Hartree-Fock)`
.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)`
.. |MO| replace:: :abbr:`MO (Molecular Orbital)`
.. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)`
.. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)`
@ -67,15 +69,13 @@
.. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)`
.. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)`
.. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)`
.. |ROHF| replace:: :abbr:`ROHF (Restricted Open-Shell Hartree-Fock)`
.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)`
.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)`
.. |rst| replace:: :abbr:`RST (ReStructured Text)`
.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)`
.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)`
.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)`
.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)`
.. |sCI| replace:: :abbr:`sCI (Selected-CI)`
.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)`
.. |CASSCF| replace:: |CAS| - |SCF|
.. |FCIQMC| replace:: |FCI| - |QMC|
.. |kalpha| replace:: :math:`|\alpha \rangle`
.. |H| replace:: :math:`\hat H`

2
docs/source/conf.py
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@ -171,7 +171,7 @@ for f in os.listdir("users_guide"):
for f in os.listdir("programs"):
name = f.split('.')[0]
if name not in []:
if name not in [""]:
filename = os.path.join("programs",name)
man_pages.append( (filename, name, qpdoc, [author], 1) )

2
docs/source/intro/selected_ci.rst
View File

@ -55,8 +55,6 @@ Simple Algorithm
.. |SetDI| replace:: `\{|D_I\rangle\}^{(n)}`
.. |Psi_n| replace:: `|\Psi^{(n)}\rangle`
.. |H| replace:: `\hat H`
.. |kalpha| replace:: `|\alpha\rangle`
.. |kalpha_star| replace:: `\{ |\alpha \rangle \}_\star ^{(n)}`
.. |ealpha| replace:: `e_\alpha`
.. |EPT| replace:: `E_\text{PT2}`

41
docs/source/modules/ao_basis.rst
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@ -23,9 +23,13 @@ The |AO| coefficients are normalized as:
{\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr}
Warning: `ao_coef` contains the |AO| coefficients given in input. These do not
include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes
this normalization factor.
.. warning::
`ao_coef` contains the |AO| coefficients given in input. These do not
include the normalization constant of the |AO|. The `ao_coef_normalized`
provider includes this normalization factor.
The |AOs| are also sorted by increasing exponent to accelerate the calculation of
the two electron integrals.
@ -1076,7 +1080,7 @@ Subroutines / functions
double precision function ao_value(i,r)
return the value of the ith ao at point r
Returns the value of the i-th ao at point $\textbf{r}$
Needs:
@ -1101,9 +1105,12 @@ Subroutines / functions
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : aos_array(i) = ao(i) evaluated at r
: aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
output :
* aos_array(i) = ao(i) evaluated at $\textbf{r}$
* aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
Needs:
@ -1138,9 +1145,13 @@ Subroutines / functions
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : aos_array(i) = ao(i) evaluated at r
: aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
output :
* aos_array(i) = ao(i) evaluated at ro
* aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
Needs:
@ -1175,8 +1186,9 @@ Subroutines / functions
subroutine give_all_aos_at_r(r,aos_array)
input : r == r(1) = x and so on
aos_array(i) = aos(i) evaluated in r
input : r == r(1) = x and so on
output : aos_array(i) = aos(i) evaluated in $\textbf{r}$
Needs:
@ -1211,7 +1223,7 @@ Subroutines / functions
subroutine give_all_aos_at_r_old(r,aos_array)
gives the values of aos at a given point r
Gives the values of |AOs| at a given point $\textbf{r}$
Needs:
@ -1231,7 +1243,8 @@ Subroutines / functions
double precision function primitive_value(i,j,r)
return the value of the jth primitive of ith ao at point r WITHOUT THE COEF
Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
**without the coefficient**
Needs:

39
docs/source/modules/ao_one_e_ints.rst
View File

@ -232,8 +232,10 @@ Providers
Second derivative matrix elements in the |AO| basis.
:math:`{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
.. math::
{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
Needs:
@ -271,8 +273,10 @@ Providers
Second derivative matrix elements in the |AO| basis.
:math:`{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
.. math::
{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
Needs:
@ -310,8 +314,10 @@ Providers
Second derivative matrix elements in the |AO| basis.
:math:`{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
.. math::
{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
Needs:
@ -642,7 +648,8 @@ Providers
Kinetic energy integrals in the |AO| basis.
:math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
:math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
Needs:
@ -1331,7 +1338,8 @@ Providers
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
Returns the explicit polynomial in terms of the $t$ variable of the
following polynomial:
$I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
@ -1355,7 +1363,8 @@ Providers
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
Returns the explicit polynomial in terms of the $t$ variable of the
following polynomial:
$I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
@ -1724,7 +1733,7 @@ Subroutines / functions
Subroutine that returns all integrals over $r$ of type
$\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }$
$\frac{ \erf(\mu * | r - R_C | ) }{ | r - R_C | }$
Needs:
@ -1812,8 +1821,12 @@ Subroutines / functions
Computes the following integral :
$\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )
\frac{\erf(\mu |r-R_C|)}{|r-R_c|}$.
.. math::
\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )
\frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
Calls:
@ -1834,7 +1847,7 @@ Subroutines / functions
Computes the following integral :
$\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}$.
$\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
Needs:

20
docs/source/modules/ao_two_e_erf_ints.rst
View File

@ -587,11 +587,13 @@ Subroutines / functions
double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
ATOMIC PRIMTIVE two-electron 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)
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
Atomic primtive two-electron integral between the 4 primitives :
* primitive 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
* primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
* primitive 3 : $x_2^{c_x} y_2^{c_y} z_2^{c_z} \exp(-\delta * r2^2)$
* primitive 4 : $x_2^{d_x} y_2^{d_y} z_2^{d_z} \exp(-\gamma * r2^2)$
Needs:
@ -776,9 +778,11 @@ Subroutines / functions
subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
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)
Calculate the integral of the polynomial :
$I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
between $( 0 ; 1)$
Needs:

25
docs/source/modules/ao_two_e_ints.rst
View File

@ -362,7 +362,7 @@ Providers
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
recursive function involved in the two-electron integral
Recursive function involved in the two-electron integral
Called by:
@ -392,7 +392,7 @@ Providers
recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
recursive function involved in the two-electron integral
Recursive function involved in the two-electron integral
Called by:
@ -422,7 +422,7 @@ Providers
recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
recursive function involved in the two-electron integral
Recursive function involved in the two-electron integral
Called by:
@ -487,7 +487,7 @@ Providers
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
recursive function involved in the two-electron integral
Recursive function involved in the two-electron integral
Called by:
@ -1027,7 +1027,8 @@ Subroutines / functions
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)
$I_{x_1}(a_x,d_x,p,q) \, I_{x_1}(a_y,d_y,p,q) \ I_{x_1}(a_z,d_z,p,q)$
Called by:
@ -1055,7 +1056,7 @@ Subroutines / functions
subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
recursive function involved in the two-electron integral
Recursive function involved in the two-electron integral
Called by:
@ -1119,9 +1120,10 @@ Subroutines / functions
subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
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)
Calculates the integral of the polynomial :
$I_{x_1}(a_x+b_x,c_x+d_x,p,q) \, I_{x_1}(a_y+b_y,c_y+d_y,p,q) \, I_{x_1}(a_z+b_z,c_z+d_z,p,q)$
in $( 0 ; 1)$
Needs:
@ -1186,8 +1188,9 @@ Subroutines / functions
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)
two-electron integral :
$I_x(a_x,b_x,c_x,d_x) \, I_y(a_y,b_y,c_y,d_y) \, I_z(a_z,b_z,c_z,d_z)$
.. c:function:: push_integrals:

15
docs/source/modules/aux_quantities.rst
View File

@ -10,21 +10,22 @@ aux_quantities
This module contains some global variables (such as densities and energies)
which are stored in the EZFIO folder in a different place than determinants.
which are stored in the |EZFIO| directory in a different place than determinants.
This is used in practice to store density matrices which can be obtained from
any methods, as long as they are stored in the same MO basis which is used for
any method, as long as they are stored in the same |MO| basis which is used for
the calculations. In |RSDFT| calculations, this can be done to perform damping
on the density in order to speed up convergence.
on the density in order to speed up the convergence.
The main providers of that module are:
* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
one-body alpha and beta densities which are necessary read from the EZFIO
folder.
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
are the one-body alpha and beta densities which are necessary read from the
|EZFIO| directory.
Thanks to these providers you can use any density matrix that does not
necessary corresponds to that of the current wave function.
necessarily corresponds to that of the current wave function.

144
docs/source/modules/cipsi.rst
View File

@ -49,7 +49,7 @@ By default, the program will stop when more than one million determinants have
been selected, or when the |PT2| energy is below :math:`10^{-4}`.
The variational and |PT2| energies of the iterations are stored in the
|EZFIO| database, in the :ref:`iterations` module.
|EZFIO| database, in the :ref:`module_iterations` module.
@ -180,55 +180,6 @@ Providers
.. c:function:: pt2_collector:
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
variance, norm, b, N_)
Needs:
.. hlist::
:columns: 3
* :c:data:`pt2_j`
* :c:data:`pt2_stoch_istate`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`pt2_w`
* :c:data:`n_det_generators`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_u`
Called by:
.. hlist::
:columns: 3
* :c:func:`zmq_pt2`
Calls:
.. hlist::
:columns: 3
* :c:func:`add_to_selection_buffer`
* :c:func:`check_mem`
* :c:func:`create_selection_buffer`
* :c:func:`delete_selection_buffer`
* :c:func:`end_zmq_to_qp_run_socket`
* :c:func:`pull_pt2_results`
* :c:func:`sleep`
* :c:func:`sort_selection_buffer`
* :c:func:`wall_time`
.. c:var:: pt2_cw
@ -311,7 +262,6 @@ Providers
* :c:data:`n_core_orb`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_states`
* :c:data:`psi_det_sorted_gen`
@ -455,7 +405,6 @@ Providers
* :c:data:`n_core_orb`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_states`
* :c:data:`psi_det_sorted_gen`
@ -1164,6 +1113,54 @@ Subroutines / functions
* :c:func:`run_slave_cipsi`
.. c:function:: pt2_collector:
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm, b, N_)
Needs:
.. hlist::
:columns: 3
* :c:data:`pt2_j`
* :c:data:`pt2_stoch_istate`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`pt2_w`
* :c:data:`n_det_generators`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_u`
Called by:
.. hlist::
:columns: 3
* :c:func:`zmq_pt2`
Calls:
.. hlist::
:columns: 3
* :c:func:`add_to_selection_buffer`
* :c:func:`check_mem`
* :c:func:`create_selection_buffer`
* :c:func:`delete_selection_buffer`
* :c:func:`end_zmq_to_qp_run_socket`
* :c:func:`pull_pt2_results`
* :c:func:`sleep`
* :c:func:`sort_selection_buffer`
* :c:func:`wall_time`
.. c:function:: pt2_find_sample:
@ -1633,21 +1630,31 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`pt2_stoch_istate`
* :c:data:`psi_det`
* :c:data:`zmq_state`
* :c:data:`psi_coef`
* :c:data:`mpi_rank`
* :c:data:`zmq_state`
* :c:data:`state_average_weight`
* :c:data:`mpi_master`
* :c:data:`pt2_stoch_istate`
* :c:data:`n_states`
* :c:data:`n_det`
* :c:data:`pt2_e0_denominator`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det`
* :c:data:`n_states_diag`
* :c:data:`zmq_context`
* :c:data:`n_det_selectors`
* :c:data:`psi_occ_pattern_hii`
* :c:data:`state_average_weight`
* :c:data:`mo_num`
* :c:data:`nthreads_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`pt2_e0_denominator`
* :c:data:`qp_max_mem`
* :c:data:`n_states_diag`
* :c:data:`s2_eig`
* :c:data:`threshold_generators`
* :c:data:`det_to_occ_pattern`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`psi_det_hii`
Called by:
@ -1661,9 +1668,11 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:func:`check_mem`
* :c:func:`davidson_slave_tcp`
* :c:func:`mpi_print`
* :c:func:`omp_set_nested`
* :c:func:`resident_memory`
* :c:func:`run_pt2_slave`
* :c:func:`run_selection_slave`
* :c:func:`sleep`
@ -1832,13 +1841,12 @@ Subroutines / functions
* :c:data:`n_states`
* :c:data:`n_det`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`elec_alpha_num`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`n_det_selectors`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`n_int`
* :c:data:`psi_det_generators`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_sorted`
* :c:data:`psi_det_sorted`
@ -1859,7 +1867,6 @@ Subroutines / functions
* :c:func:`apply_hole`
* :c:func:`bitstring_to_list_ab`
* :c:func:`check_mem`
* :c:func:`fill_buffer_double`
* :c:func:`get_excitation_degree_spin`
* :c:func:`isort`
@ -2103,14 +2110,15 @@ Subroutines / functions
* :c:data:`pt2_stoch_istate`
* :c:data:`psi_selectors`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_occ_pattern_hii`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_n_teeth`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`n_det`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`s2_eig`
* :c:data:`pt2_j`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`state_average_weight`
* :c:data:`mo_num`
@ -2119,16 +2127,18 @@ Subroutines / functions
* :c:data:`mo_one_e_integrals`
* :c:data:`elec_alpha_num`
* :c:data:`nproc`
* :c:data:`qp_max_mem`
* :c:data:`psi_bilinear_matrix_columns_loc`
* :c:data:`threshold_generators`
* :c:data:`psi_det_beta_unique`
* :c:data:`qp_max_mem`
* :c:data:`det_to_occ_pattern`
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`n_det_generators`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`n_int`
* :c:data:`psi_det_hii`
* :c:data:`pt2_j`
* :c:data:`psi_det_sorted`
* :c:data:`pt2_w`

27
docs/source/modules/cis.rst
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@ -8,34 +8,39 @@
cis
===
This module contains a CIS program.
This module contains a |CIS| program.
The user point of view
----------------------
The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it.
This program can be very useful to :
The :ref:`cis` program performs the CI to obtain the ROHF reference + all
single excitations on top of it. This program can be very useful to:
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
* **Ground state calculations**: generate a guess for the ground state wave
function if one is not sure that the :ref:`scf` program gave the lowest |SCF|
solution. In combination with :ref:`save_natorb` it can produce new |MOs| in
order to reperform an :ref:`scf` optimization.
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
* **Excited states calculations**: generate guesses for all the
:option:`determinants n_states` wave functions, that will be used by the
:ref:`fci` program.
The main keywords/options to be used are:
* :option:`determinants n_states` : number of states to consider for the |CIS| calculation
* :option:`determinants n_states`: number of states to consider for the |CIS| calculation
* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2`
* :option:`determinants s2_eig`: force all states to have the desired value of |S^2|
* :option:`determinants expected_s2` : desired value of :math:`S^2`
* :option:`determinants expected_s2`: desired value of |S^2|
The programmer point of view
----------------------------
The programmer's point of view
------------------------------
This module have been built by setting the following rules:
This module was built by setting the following rules:
* The only generator determinant is the Hartree-Fock (single-reference method)
* All generated singly excited determinants are included in the wave function (no perturbative

87
docs/source/modules/davidson.rst
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@ -9,15 +9,22 @@ davidson
========
Abstract module for Davidson's diagonalization.
It contains everything required for the Davidson algorithm, dressed or not. If
a dressing is used, the dressing column should be defined and the
:ref:`davidson_dressed` module should be used. If no dressing is required,
the :ref:`davidson` module should be used, and it has a default zero dressing vector.
It contains everything required for the Davidson algorithm, dressed or
not. If a dressing is used, the dressing column should be defined and
the :ref:`module_davidson_dressed` module should be used. If no dressing
is required, the :ref:`module_davidson` module should be used, and it
has a default zero dressing vector.
The important providers for that module are:
# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.
#. :c:data:`psi_energy` which is the expectation value over the wave
function (:c:data:`psi_det`, :c:data:`psi_coef`) of the Hamiltonian,
dressed or not. It uses the general subroutine :c:func:`u_0_H_u_0`.
#. :c:data:`psi_energy_two_e` which is the expectation value over the
wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the standard
two-electron Coulomb operator. It uses the general routine
:c:func:`u_0_H_u_0_two_e`.
@ -40,7 +47,7 @@ EZFIO parameters
Number of micro-iterations before re-contracting
Default: 8
Default: 15
.. option:: state_following
@ -585,7 +592,6 @@ Subroutines / functions
* :c:data:`psi_det_beta_unique`
* :c:data:`only_expected_s2`
* :c:data:`distributed_davidson`
* :c:data:`n_states`
* :c:data:`n_int`
Called by:
@ -626,7 +632,6 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_states_diag`
* :c:data:`nthreads_davidson`
@ -682,7 +687,6 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_states_diag`
* :c:data:`nthreads_davidson`
@ -696,7 +700,7 @@ Subroutines / functions
subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
Pull the results of $H|U \rangle$ on the master.
Pull the results of $H | U \rangle$ on the master.
Needs:
@ -724,7 +728,7 @@ Subroutines / functions
subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
Push the results of $H|U \rangle$ from a worker to the master.
Push the results of $H | U \rangle$ from a worker to the master.
Needs:
@ -850,6 +854,7 @@ Subroutines / functions
:columns: 3
* :c:data:`psi_det_beta_unique`
* :c:data:`mpi_rank`
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
* :c:data:`psi_det_alpha_unique`
* :c:data:`mpi_initialized`
@ -858,6 +863,7 @@ Subroutines / functions
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`nproc`
* :c:data:`ref_bitmask_energy`
* :c:data:`n_states_diag`
* :c:data:`psi_bilinear_matrix_columns_loc`
Called by:
@ -874,7 +880,6 @@ Subroutines / functions
* :c:func:`davidson_push_results`
* :c:func:`h_s2_u_0_nstates_openmp_work`
* :c:func:`sleep`
.. c:function:: diagonalize_ci:
@ -934,7 +939,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$.
Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$.
Assumes that the determinants are in psi_det
@ -977,7 +982,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$
Computes $v_t = H | u_t\rangle$ and $s_t = S^2 | u_t\rangle$
Default should be 1,N_det,0,1
@ -1020,7 +1025,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
Default should be 1,N_det,0,1
@ -1072,7 +1077,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
Default should be 1,N_det,0,1
@ -1124,7 +1129,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
Default should be 1,N_det,0,1
@ -1176,7 +1181,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
Default should be 1,N_det,0,1
@ -1228,7 +1233,7 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
Default should be 1,N_det,0,1
@ -1280,13 +1285,13 @@ Subroutines / functions
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$
Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$
n : number of determinants
H_jj : array of $\langle j|H|j \rangle$
H_jj : array of $\langle j | H | j \rangle$
S2_jj : array of $\langle j|S^2|j \rangle$
S2_jj : array of $\langle j | S^2 | j \rangle$
Needs:
@ -1303,7 +1308,6 @@ Subroutines / functions
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`nproc`
* :c:data:`ref_bitmask_energy`
* :c:data:`n_states_diag`
* :c:data:`psi_bilinear_matrix_columns_loc`
Called by:
@ -1327,13 +1331,6 @@ Subroutines / functions
* :c:func:`new_parallel_job`
* :c:func:`omp_set_nested`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_states_diag`
.. c:function:: h_s2_u_0_two_e_nstates_openmp:
@ -1345,7 +1342,7 @@ Subroutines / functions
subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze)
Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$
Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$
Assumes that the determinants are in psi_det
@ -1387,7 +1384,7 @@ Subroutines / functions
subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$
Computes $v_t = H | u_t\rangle$ and $s_t = S^2 | u_t\rangle$
Default should be 1,N_det,0,1
@ -1429,7 +1426,7 @@ Subroutines / functions
subroutine H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
Default should be 1,N_det,0,1
@ -1479,7 +1476,7 @@ Subroutines / functions
subroutine H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
Default should be 1,N_det,0,1
@ -1529,7 +1526,7 @@ Subroutines / functions
subroutine H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
Default should be 1,N_det,0,1
@ -1579,7 +1576,7 @@ Subroutines / functions
subroutine H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
Default should be 1,N_det,0,1
@ -1629,7 +1626,7 @@ Subroutines / functions
subroutine H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
Default should be 1,N_det,0,1
@ -1679,9 +1676,9 @@ Subroutines / functions
subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
Computes $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$
Computes $E_0 = \frac{\langle u_0 | H | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
and $S_0 = \frac{\langle u_0|S^2|u_0 \rangle}{\langle u_0|u_0 \rangle}$
and $S_0 = \frac{\langle u_0 | S^2 | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
n : number of determinants
@ -1692,7 +1689,6 @@ Subroutines / functions
:columns: 3
* :c:data:`n_states_diag`
* :c:data:`n_states`
* :c:data:`distributed_davidson`
Called by:
@ -1710,13 +1706,6 @@ Subroutines / functions
* :c:func:`h_s2_u_0_nstates_openmp`
* :c:func:`h_s2_u_0_nstates_zmq`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_states_diag`
.. c:function:: u_0_h_u_0_two_e:
@ -1728,7 +1717,7 @@ Subroutines / functions
subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
Computes $E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}$.
Computes $E_0 = \frac{ \langle u_0 | H | u_0\rangle}{\langle u_0 | u_0 \rangle}$.
n : number of determinants

14
docs/source/modules/density_for_dft.rst
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@ -9,12 +9,16 @@ density_for_dft
===============
This module defines the *provider* of the density used for the DFT related calculations.
This definition is done through the keyword :option:`density_for_dft density_for_dft`.
The density can be:
This module defines the *provider* of the density used for the |DFT| related
calculations. This definition is done through the keyword
:option:`density_for_dft density_for_dft`. The density can be:
* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``)
* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
* `WFT`: the density is computed with a potentially multi determinant wave
function (see variables `psi_det` and `psi_det`)# input_density: the density
is set to a density previously stored in the |EZFIO| directory (see
``aux_quantities``)
* `damping_rs_dft`: the density is damped between the input_density and the WFT
density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`

16
docs/source/modules/determinants.rst
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@ -13,15 +13,15 @@ Contains everything for the computation of the Hamiltonian matrix elements in th
The main providers for this module are:
* :option:`determinants n_states`: number of states to be computed
* `psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|.
* `psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.
* :c:data:`psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|.
* :c:data:`psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.
The main routines for this module are:
* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
* `i_H_j_s2`: computes the Hamiltonian and (:math:`S^2`) matrix element between two arbitrary Slater determinants.
* `i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.
* `i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants.
* :c:func:`i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
* :c:func:`i_H_j_s2`: computes the Hamiltonian and (|S^2|) matrix element between two arbitrary Slater determinants.
* :c:func:`i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.
* :c:func:`i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants.
For an example of how to use these routines and providers, take a look at :file:`example.irp.f`.
@ -81,12 +81,12 @@ EZFIO parameters
.. option:: n_int
Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
Number of integers required to represent bitstrings (set in module :ref:`module_bitmask`)
.. option:: bit_kind
(set in module :ref:`bitmask`)
(set in module :ref:`module_bitmask`)
.. option:: mo_label

20
docs/source/modules/dft_utils_in_r.rst
View File

@ -769,13 +769,19 @@ Subroutines / functions
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : dm_a = alpha density evaluated at r
: dm_b = beta density evaluated at r
: aos_array(i) = ao(i) evaluated at r
: grad_dm_a(1) = X gradient of the alpha density evaluated in r
: grad_dm_a(1) = X gradient of the beta density evaluated in r
: grad_aos_array(1) = X gradient of the aos(i) evaluated at r
input:
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
output:
* dm_a = alpha density evaluated at r
* dm_b = beta density evaluated at r
* aos_array(i) = ao(i) evaluated at r
* grad_dm_a(1) = X gradient of the alpha density evaluated in r
* grad_dm_a(1) = X gradient of the beta density evaluated in r
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
Needs:

47
docs/source/modules/fci.rst
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@ -15,43 +15,52 @@ fci
The user point of view
----------------------
* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution,
* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO|
database.
* :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both
the selection and the |PT2| contribution,
* :ref:`pt2` computes the |PT2| contribution using the wave function stored in
the |EZFIO| database.
The main keywords/options for this module are:
* :option:`determinants n_det_max` : maximum number of Slater determinants in the CIPSI wave function. The :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`.
* :option:`determinants n_det_max` : maximum number of Slater determinants in
the |CIPSI| wave function. The :ref:`fci` program will stop when the size of
the |CIPSI| wave function will exceed :option:`determinants n_det_max`.
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the CIPSI calculation. Once the |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops.
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the
|CIPSI| calculation. Once the abs(|PT2|) :math:`<` :option:`perturbation pt2_max`,
the |CIPSI| calculation stops.
* :option:`determinants n_states` : number of states to consider in the CIPSI calculation.
* :option:`determinants n_states` : number of states to consider in the |CIPSI|
calculation.
* :option:`determinants read_wf` : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the |EZFIO| folder.
* :option:`determinants read_wf` : if |false|, starts with a |ROHF|-like
determinant, if |true|, starts with the current wave function(s) stored in
the |EZFIO| directory.
.. note::
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
wave functions as a guess.
For a multi-state calculation, it is recommended to start with :ref:`cis`
or :ref:`cisd` wave functions as a guess.
* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`.
* :option:`determinants expected_s2` : expected value of |S^2| for the
desired spin multiplicity.
.. note::
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
wave functions as a guess.
* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity.
* :option:`determinants s2_eig` : if |true|, systematically add all the
determinants needed to have a pure value of |S^2|. Also, if |true|, it
tracks only the states having the good :option:`determinants expected_s2`.
The programmer point of view
----------------------------
This module have been created with the :ref:`cipsi` module.
The programmer's point of view
------------------------------
This module was created with the :ref:`module_cipsi` module.
.. seealso::
The documentation of the :ref:`cipsi` module.
The documentation of the :ref:`module_cipsi` module.

4
docs/source/modules/hartree_fock.rst
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@ -14,9 +14,9 @@ calculations (the spatial part of the |MOs| is common for alpha and beta
spinorbitals).
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
:ref:`module_scf_utils`` module.
:ref:`module_scf_utils` module.
The Fock matrix is defined in :file:`hartree_fock fock_matrix_hf.irp.f`.
The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.

4
docs/source/modules/mo_basis.rst
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@ -562,9 +562,9 @@ Subroutines / functions
Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are
* $+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)$
* $+ = \frac{1}{\sqrt{2}} ( | j\rangle + | k\rangle)$
* $- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)$
* $- = \frac{1}{\sqrt{2}} ( | j\rangle - | k\rangle)$
by convention, the '+' |MO| is in the lowest index (min(j,k))
by convention, the '-' |MO| is in the highest index (max(j,k))

89
docs/source/modules/perturbation.rst
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@ -106,39 +106,6 @@ EZFIO parameters
Providers
---------
.. c:function:: fill_h_apply_buffer_selection:
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
N_st,Nint,iproc,select_max_out)
Fill the H_apply buffer with determiants for the selection
Needs:
.. hlist::
:columns: 3
* :c:data:`selection_criterion`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`n_int`
Calls:
.. hlist::
:columns: 3
* :c:func:`omp_set_lock`
* :c:func:`omp_unset_lock`
* :c:func:`resize_h_apply_buffer`
.. c:var:: h0_type
@ -253,6 +220,38 @@ Providers
Subroutines / functions
-----------------------
.. c:function:: fill_h_apply_buffer_selection:
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, N_st,Nint,iproc,select_max_out)
Fill the H_apply buffer with determiants for the selection
Needs:
.. hlist::
:columns: 3
* :c:data:`selection_criterion`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`n_int`
Calls:
.. hlist::
:columns: 3
* :c:func:`omp_set_lock`
* :c:func:`omp_unset_lock`
* :c:func:`resize_h_apply_buffer`
.. c:function:: perturb_buffer_by_mono_dummy:
@ -263,7 +262,7 @@ Subroutines / functions
subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -298,7 +297,7 @@ Subroutines / functions
subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -333,7 +332,7 @@ Subroutines / functions
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -368,7 +367,7 @@ Subroutines / functions
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
Apply pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -403,7 +402,7 @@ Subroutines / functions
subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -438,7 +437,7 @@ Subroutines / functions
subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -473,7 +472,7 @@ Subroutines / functions
subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -509,7 +508,7 @@ Subroutines / functions
subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -545,7 +544,7 @@ Subroutines / functions
subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -581,7 +580,7 @@ Subroutines / functions
subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
Apply pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -617,7 +616,7 @@ Subroutines / functions
subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
Needs:
@ -653,7 +652,7 @@ Subroutines / functions
subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
routine.
Needs:

10
docs/source/modules/scf_utils.rst
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@ -192,11 +192,11 @@ Providers
.. code:: fortran
subroutine extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO_,size_Fock_matrix_AO, &
iteration_SCF,dim_DIIS &
)
subroutine extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO_,size_Fock_matrix_AO, &
iteration_SCF,dim_DIIS &
)
Compute the extrapolated Fock matrix using the DIIS procedure

2
docs/source/modules/selectors_cassd.rst
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@ -9,5 +9,5 @@ selectors_cassd
===============
Selectors for |CAS-SD| calculations. The selectors are defined as first the
generators from :ref:`Generators_CAS`, and then the rest of the wave function.
generators from :ref:`module_generators_cas`, and then the rest of the wave function.

3
docs/source/modules/utils.rst
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@ -855,8 +855,8 @@ Subroutines / functions
* :c:func:`remove_duplicates_in_selection_buffer`
* :c:func:`run_cipsi`
* :c:func:`run_pt2_slave`
* :c:func:`run_slave_main`
* :c:func:`run_stochastic_cipsi`
* :c:func:`select_singles_and_doubles`
* :c:func:`selection_collector`
* :c:func:`sort_selection_buffer`
* :c:func:`testteethbuilding`
@ -2651,6 +2651,7 @@ Subroutines / functions
* :c:func:`check_mem`
* :c:func:`davidson_diag_hjj_sjj`
* :c:func:`print_memory_usage`
* :c:func:`run_slave_main`
* :c:func:`zmq_pt2`
Calls:

2
docs/source/programmers_guide/conventions.rst
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@ -107,7 +107,7 @@ Only standard Fortran is allowed : Intel or GNU extensions are forbidden.
The name of a program should be the same as the name of the file. For example,
for the :ref:`fci` program, we have
.. code-block:: fortan
.. code-block:: fortran
program fci

4
docs/source/programmers_guide/ezfio.rst
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@ -8,7 +8,7 @@ EZFIO.cfg
The simplest way to add control parameters in the |EZFIO| directory is to create a
:file:`EZFIO.cfg` file in the module. An example can be found in existing modules
such as :ref:`hartree_fock`::
such as :ref:`module_hartree_fock`::
[max_dim_diis]
type: integer
@ -92,7 +92,7 @@ Optional
It is possible to directly add to the current module |EZFIO| configuration
files, named with the ``.ezfio_config`` suffix. An example is in the
:ref:`bitmask` module.
:ref:`module_bitmask` module.
.. code:: text

4
docs/source/programmers_guide/index_providers.rst
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@ -226,7 +226,6 @@ Index of Providers
* :c:data:`ezfio_work_dir`
* :c:data:`fact_inv`
* :c:data:`file_lock`
* :c:data:`fill_h_apply_buffer_selection`
* :c:data:`final_grid_points`
* :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_vector`
@ -606,7 +605,6 @@ Index of Providers
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
* :c:data:`psi_selectors_size`
* :c:data:`pt2_collector`
* :c:data:`pt2_cw`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_f`
@ -907,6 +905,7 @@ Index of Subroutines/Functions
* :c:func:`fcidump`
* :c:func:`fill_buffer_double`
* :c:func:`fill_h_apply_buffer_no_selection`
* :c:func:`fill_h_apply_buffer_selection`
* :c:func:`filter_connected`
* :c:func:`filter_connected_i_h_psi0`
* :c:func:`filter_not_connected`
@ -1198,6 +1197,7 @@ Index of Subroutines/Functions
* :c:func:`provide_all_mo_integrals_erf`
* :c:func:`provide_everything`
* :c:func:`pt2`
* :c:func:`pt2_collector`
* :c:func:`pt2_dummy`
* :c:func:`pt2_epstein_nesbet`
* :c:func:`pt2_epstein_nesbet_2x2`

27
docs/source/programs/cis.rst
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@ -20,25 +20,22 @@ cis
This program can be useful in many cases:
Ground state calculation
------------------------
1. Ground state calculation
To be sure to have the lowest |SCF| solution, perform an :ref:`scf`
(see the :ref:`hartree_fock` module), then a :ref:`cis`, save
the natural orbitals (see :ref:`save_natorb`) and re-run an
:ref:`scf` optimization from this |MO| guess.
To be sure to have the lowest |SCF| solution, perform an :ref:`scf`
(see the :ref:`module_hartree_fock` module), then a :ref:`cis`, save the
natural orbitals (see :ref:`save_natorb`) and re-run an :ref:`scf`
optimization from this |MO| guess.
Excited states calculations
---------------------------
2. Excited states calculations
The lowest excited states are much likely to be dominated by
single-excitations. Therefore, running a :ref:`cis` will save
the `n_states` lowest states within the |CIS| space in the |EZFIO|
directory, which can afterwards be used as guess wave functions for
a further multi-state |FCI| calculation if :option:`determinants read_wf`
is set to |true| before running the :ref:`fci`
executable.
The lowest excited states are much likely to be dominated by
single-excitations. Therefore, running a :ref:`cis` will save the
`n_states` lowest states within the |CIS| space in the |EZFIO|
directory, which can afterwards be used as guess wave functions for
a further multi-state |FCI| calculation if :option:`determinants
read_wf` is set to |true| before running the :ref:`fci` executable.
If :option:`determinants s2_eig` is set to |true|, the |CIS|

7
docs/source/programs/cisd.rst
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@ -19,7 +19,7 @@ cisd
This program can be useful in many cases:
* GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural
* **Ground state calculation**: if even after a :c:func:`cis` calculation, natural
orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
solution,
do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
@ -27,11 +27,11 @@ cisd
* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to
* **Excited states calculations**: the lowest excited states are much likely to
be dominanted by single- or double-excitations.
Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
the CISD space
in the EZFIO folder, which can afterward be used as guess wave functions
in the |EZFIO| directory, which can afterward be used as guess wave functions
for a further multi-state fci calculation if you specify "read_wf" = True
before running the fci executable (see :option:`determinants read_wf`).
Also, if you specify "s2_eig" = True, the cisd will only retain states
@ -50,6 +50,7 @@ cisd
* "act" orbitals where an electron can be either excited from or to
* "del" orbitals which will be never occupied
Needs:

9
docs/source/programs/diagonalize_h.rst
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@ -9,11 +9,14 @@ diagonalize_h
Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
Program that extracts the :option:`determinants n_states` lowest
states of the Hamiltonian within the set of Slater determinants stored
in the |EZFIO| directory.
If :option:`determinants s2_eig` = True, it will retain only states
If :option:`determinants s2_eig` = |true|, it will retain only states
which correspond to the desired value of
:option:`determinants expected_s2`.
which corresponds to the desired value of :option:`determinants expected_s2`.
Needs:

4
docs/source/programs/fci.rst
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@ -21,7 +21,7 @@ fci
conditions:
* number of Slater determinants > :option:`determinants n_det_max`
* |PT2| < :option:`perturbation pt2_max`
* abs(|PT2|) less than :option:`perturbation pt2_max`
The following other options can be of interest:
@ -38,7 +38,7 @@ fci
:option:`determinants expected_s2`.
For excited states calculations, it is recommended to start with
:ref:`.cis.` or :ref:`.cisd.` guess wave functions, eventually in
:ref:`cis` or :ref:`cisd` guess wave functions, eventually in
a restricted set of |MOs|, and to set :option:`determinants s2_eig`
to |true|.

17
docs/source/programs/fcidump.rst
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@ -9,17 +9,22 @@ fcidump
Produce a regular FCIDUMP file from the |MOs| stored in the |EZFIO| folder.
Produce a regular `FCIDUMP` file from the |MOs| stored in the |EZFIO|
directory.
To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`).
To specify an active space, the class of the |MOs| have to set in the
|EZFIO| directory (see :ref:`qp_set_mo_class`).
The fcidump program supports 3 types of MO_class :
The :ref:`fcidump` program supports 3 types of |MO| classes :
* the "core" orbitals which are always doubly occupied in the calculation
* the *core* orbitals which are always doubly occupied in the
calculation
* the "del" orbitals that are never occupied in the calculation
* the *deleted* orbitals that are never occupied in the calculation
* the *active* orbitals that are occupied with a varying number of
electrons
* the "act" orbitals that will be occupied by a varying number of electrons
Needs:

10
docs/source/programs/four_idx_transform.rst
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@ -9,11 +9,15 @@ four_idx_transform
4-index transformation of two-electron integrals from |AO| to |MO| integrals.
4-index transformation of two-electron integrals from |AO| to |MO|
integrals.
This program will compute the two-electron integrals on the |MO| basis and store it into the |EZFIO| folder.
This program will compute the two-electron integrals on the |MO| basis
and store it into the |EZFIO| directory.
This program can be useful if the AO --> MO transformation is an
expensive step by itself.
This program can be useful if the AO --> MO transformation is an expensive step by itself.
Needs:

2
docs/source/programs/molden.rst
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@ -9,7 +9,7 @@ molden
Produce a Molden file
Produces a Molden file
Needs:

12
docs/source/programs/print_wf.rst
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@ -9,13 +9,15 @@ print_wf
Print the ground state wave function stored in the |EZFIO| folder in the intermediate normalization.
Print the ground state wave function stored in the |EZFIO| directory
in the intermediate normalization.
It also prints a lot of information regarding the excitation operators from the reference determinant
It also prints a lot of information regarding the excitation
operators from the reference determinant ! and a first-order
perturbative analysis of the wave function.
and a first-order perturbative analysis of the wave function.
If the wave function strongly deviates from the first-order analysis, something funny is going on :)
If the wave function strongly deviates from the first-order analysis,
something funny is going on :)
Needs:

13
docs/source/programs/pt2.rst
View File

@ -9,13 +9,18 @@ pt2
Second order perturbative correction to the wave function contained in the EZFIO directory.
Second order perturbative correction to the wave function contained
in the |EZFIO| directory.
This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
This programs runs the stochastic |PT2| correction on all
:option:`determinants n_states` wave functions stored in the |EZFIO|
directory.
The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
The main option for the |PT2| correction is the
:option:`perturbation pt2_relative_error` which is the relative
stochastic error on the |PT2| to reach before stopping the
sampling.
error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
Needs:

15
docs/source/programs/save_natorb.rst
View File

@ -9,15 +9,16 @@ save_natorb
Save natural MOs into the EZFIO
Save natural |MOs| into the |EZFIO|.
This program reads the wave function stored in the EZFIO folder,
This program reads the wave function stored in the |EZFIO| directory,
extracts the corresponding natural orbitals and setd them as the new
|MOs|.
extracts the corresponding natural orbitals and set them as the new MOs
If this is a multi-state calculation, the density matrix that produces the natural orbitals
is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
If this is a multi-state calculation, the density matrix that produces
the natural orbitals is obtained from an average of the density
matrices of each state with the corresponding
:option:`determinants state_average_weight`
Needs:

14
docs/source/programs/save_one_e_dm.rst
View File

@ -9,12 +9,16 @@ save_one_e_dm
programs that computes the one body density on the mo basis for alpha and beta electrons
from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
Program that computes the one body density on the |MO| basis
for $\alpha$ and $\beta$ electrons from the wave function
stored in the |EZFIO| directory, and then saves it into the
:ref:`module_aux_quantities`.
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically
read this density in the next calculation. This can be used to perform
damping on the density in |RSDFT| calculations (see
:ref:`module_density_for_dft`).
Needs:

3
docs/source/programs/write_integrals_erf.rst
View File

@ -9,7 +9,8 @@ write_integrals_erf
Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
Saves the two-electron integrals with the $erf(\mu r_{12})/r_{12}$
oprerator into the EZFIO directory.
Needs:

2
docs/source/users_guide/interfaces.rst
View File

@ -15,7 +15,7 @@ A few interfaces to external codes are available.
|qp| -> \*
----------
`Molden`_
`Molden <http://cheminf.cmbi.ru.nl/molden>`_
3D plots of Molecular Orbitals
FCIDUMP

2
docs/source/users_guide/printing.rst
View File

@ -31,7 +31,7 @@ interactively in :ref:`qp_edit` mode. An alternative is to use the
This program will, by default, print out the first :math:`10^4`
determinants whatever the size of the wave function stored in the
|EZFIO| folder. If you want to change the number of printed Slater
|EZFIO| directory. If you want to change the number of printed Slater
determinants, just change the :option:`determinants n_det_print_wf`
keyword using the :ref:`qp_edit` tool.

32
docs/source/users_guide/qp_reset.rst Normal file
View File

@ -0,0 +1,32 @@
.. _qp_reset:
========
qp_reset
========
.. program:: qp_reset
This command resets parts of the |EZFIO| directory.
Usage
-----
.. code:: bash
qp_reset [-adhm] EZFIO_DIR
.. option:: -a, --all
Reset to the state in which the directory is after after running :ref:`qp_create_ezfio`.
.. option:: -d, --dets
Deletes the determinants and CI coefficients.
.. option:: -m, --mos
Deletes the |MOs|, and consequently the determinants and CI coefficients.

2
docs/source/users_guide/qpsh.rst
View File

@ -95,7 +95,7 @@ Running programs
qp (run|srun|mpirun) [options] <program>
Runs :ref:`qp_run`, :ref:`qp_srun`, or :ref:`qp_mpirun` using the current
Runs :ref:`qp_run`, :command:`qp_srun`, or :command:`qp_mpirun` using the current
|EZFIO| directory.
.. option:: stop

5
docs/source/users_guide/quickstart.rst
View File

@ -74,7 +74,8 @@ The expected energy is ``-92.827856698`` au.
.. seealso::
The documentation of the :ref:`hartree_fock` module and that of the :c:func:`scf` program.
The documentation of the :ref:`module_hartree_fock` module and that of the
:ref:`scf` program.
This creates the |MOs| in the |EZFIO| database that will be used to
perform any other post-SCF method. The |qp| does not handle symmetry and
@ -138,7 +139,7 @@ The estimated |FCI| energy of HCN is ``-93.0501`` au.
.. seealso::
The documentation of the :ref:`fci` module and that of the :c:func:`fci` program.
The documentation of the :ref:`module_fci` module and that of the :ref:`fci` program.
---------------------------

3
etc/paths.rc
View File

@ -32,7 +32,8 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY
export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)

23
man/cis.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CIS" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "CIS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
cis \- | Quantum Package >
.
@ -40,19 +40,24 @@ Disregarding spatial symmetry, it computes the \fIn_states\fP lowest
eigenstates of that CI matrix. (see \fBdeterminants n_states\fP)
.sp
This program can be useful in many cases:
.INDENT 0.0
.IP 1. 3
Ground state calculation
.sp
To be sure to have the lowest SCF solution, perform an scf
(see the hartree_fock module), then a \fI\%cis\fP, save
the natural orbitals (see save_natorb) and re\-run an
scf optimization from this MO guess.
(see the module_hartree_fock module), then a \fI\%cis\fP, save the
natural orbitals (see save_natorb) and re\-run an scf
optimization from this MO guess.
.IP 2. 3
Excited states calculations
.sp
The lowest excited states are much likely to be dominated by
single\-excitations. Therefore, running a \fI\%cis\fP will save
the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP
single\-excitations. Therefore, running a \fI\%cis\fP will save the
\fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP
directory, which can afterwards be used as guess wave functions for
a further multi\-state FCI calculation if \fBdeterminants read_wf\fP
is set to \fBtrue\fP before running the fci
executable.
a further multi\-state FCI calculation if \fBdeterminants
read_wf\fP is set to \fBtrue\fP before running the fci executable.
.UNINDENT
.sp
If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS
will only retain states having the expected \ewidehat{S^2} value (see

8
man/cisd.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CISD" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "CISD" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
cisd \- | Quantum Package >
.
@ -43,17 +43,17 @@ matrix (see \fBdeterminants n_states\fP).
This program can be useful in many cases:
.INDENT 0.0
.IP \(bu 2
GROUND STATE CALCULATION: if even after a \fBcis()\fP calculation, natural
\fBGround state calculation\fP: if even after a \fBcis()\fP calculation, natural
orbitals (see \fBsave_natorb()\fP) and then \fBscf()\fP optimization, you are not sure to have the lowest scf
solution,
do the same strategy with the \fBcisd()\fP executable instead of the \fBcis()\fP\ exectuable to generate the natural
orbitals as a guess for the \fBscf()\fP\&.
.IP \(bu 2
EXCITED STATES CALCULATIONS: the lowest excited states are much likely to
\fBExcited states calculations\fP: the lowest excited states are much likely to
be dominanted by single\- or double\-excitations.
Therefore, running a \fBcisd()\fP will save the “n_states” lowest states within
the CISD space
in the EZFIO folder, which can afterward be used as guess wave functions
in the \fI\%EZFIO\fP directory, which can afterward be used as guess wave functions
for a further multi\-state fci calculation if you specify “read_wf” = True
before running the fci executable (see \fBdeterminants read_wf\fP).
Also, if you specify “s2_eig” = True, the cisd will only retain states

2
man/configure.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CONFIGURE" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "CONFIGURE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
configure \- | Quantum Package >
.

12
man/diagonalize_h.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "DIAGONALIZE_H" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "DIAGONALIZE_H" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
diagonalize_h \- | Quantum Package >
.
@ -32,11 +32,13 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Program that extracts the \fBdeterminants n_states\fP lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
Program that extracts the \fBdeterminants n_states\fP lowest
states of the Hamiltonian within the set of Slater determinants stored
in the \fI\%EZFIO\fP directory.
.sp
If \fBdeterminants s2_eig\fP = True, it will retain only states
.sp
which corresponds to the desired value of \fBdeterminants expected_s2\fP\&.
If \fBdeterminants s2_eig\fP = \fBtrue\fP, it will retain only states
which correspond to the desired value of
\fBdeterminants expected_s2\fP\&.
.sp
Needs:
.INDENT 0.0

2
man/excited_states.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "EXCITED_STATES" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "EXCITED_STATES" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
excited_states \- | Quantum Package >
.

6
man/fci.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FCI" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "FCI" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
fci \- | Quantum Package >
.
@ -46,7 +46,7 @@ conditions:
.IP \(bu 2
number of Slater determinants > \fBdeterminants n_det_max\fP
.IP \(bu 2
PT2 < \fBperturbation pt2_max\fP
abs(PT2) less than \fBperturbation pt2_max\fP
.UNINDENT
.sp
The following other options can be of interest:
@ -66,7 +66,7 @@ function with an \ewidehat{S^2} value corresponding to
.UNINDENT
.sp
For excited states calculations, it is recommended to start with
\&.cis. or \&.cisd. guess wave functions, eventually in
cis or cisd guess wave functions, eventually in
a restricted set of MOs, and to set \fBdeterminants s2_eig\fP
to \fBtrue\fP\&.
.sp

18
man/fcidump.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FCIDUMP" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "FCIDUMP" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
fcidump \- | Quantum Package >
.
@ -32,18 +32,22 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Produce a regular FCIDUMP file from the MOs stored in the \fI\%EZFIO\fP folder.
Produce a regular \fIFCIDUMP\fP file from the MOs stored in the \fI\%EZFIO\fP
directory.
.sp
To specify an active space, the class of the mos have to set in the \fI\%EZFIO\fP folder (see qp_set_mo_class).
To specify an active space, the class of the MOs have to set in the
\fI\%EZFIO\fP directory (see qp_set_mo_class).
.sp
The fcidump program supports 3 types of MO_class :
The \fI\%fcidump\fP program supports 3 types of MO classes :
.INDENT 0.0
.IP \(bu 2
the “core” orbitals which are always doubly occupied in the calculation
the \fIcore\fP orbitals which are always doubly occupied in the
calculation
.IP \(bu 2
the “del” orbitals that are never occupied in the calculation
the \fIdeleted\fP orbitals that are never occupied in the calculation
.IP \(bu 2
the “act” orbitals that will be occupied by a varying number of electrons
the \fIactive\fP orbitals that are occupied with a varying number of
electrons
.UNINDENT
.sp
Needs:

11
man/four_idx_transform.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FOUR_IDX_TRANSFORM" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "FOUR_IDX_TRANSFORM" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
four_idx_transform \- | Quantum Package >
.
@ -32,11 +32,14 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
4\-index transformation of two\-electron integrals from AO to MO integrals.
4\-index transformation of two\-electron integrals from AO to MO
integrals.
.sp
This program will compute the two\-electron integrals on the MO basis and store it into the \fI\%EZFIO\fP folder.
This program will compute the two\-electron integrals on the MO basis
and store it into the \fI\%EZFIO\fP directory.
.sp
This program can be useful if the AO –> MO transformation is an expensive step by itself.
This program can be useful if the AO –> MO transformation is an
expensive step by itself.
.sp
Needs:
.INDENT 0.0

2
man/interfaces.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "INTERFACES" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "INTERFACES" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
interfaces \- | Quantum Package >
.

2
man/ks_scf.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "KS_SCF" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
ks_scf \- | Quantum Package >
.

4
man/molden.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "MOLDEN" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "MOLDEN" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
molden \- | Quantum Package >
.
@ -32,7 +32,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Produce a Molden file
Produces a Molden file
.sp
Needs:
.INDENT 0.0

2
man/natural_orbitals.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "NATURAL_ORBITALS" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "NATURAL_ORBITALS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
natural_orbitals \- | Quantum Package >
.

2
man/plugins.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PLUGINS" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
plugins \- | Quantum Package >
.

2
man/print_e_conv.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINT_E_CONV" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "PRINT_E_CONV" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
print_e_conv \- | Quantum Package >
.

14
man/print_wf.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINT_WF" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "PRINT_WF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
print_wf \- | Quantum Package >
.
@ -32,13 +32,15 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Print the ground state wave function stored in the \fI\%EZFIO\fP folder in the intermediate normalization.
Print the ground state wave function stored in the \fI\%EZFIO\fP directory
in the intermediate normalization.
.sp
It also prints a lot of information regarding the excitation operators from the reference determinant
It also prints a lot of information regarding the excitation
operators from the reference determinant ! and a first\-order
perturbative analysis of the wave function.
.sp
and a first\-order perturbative analysis of the wave function.
.sp
If the wave function strongly deviates from the first\-order analysis, something funny is going on :)
If the wave function strongly deviates from the first\-order analysis,
something funny is going on :)
.sp
Needs:
.INDENT 0.0

4
man/printing.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINTING" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "PRINTING" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
printing \- | Quantum Package >
.
@ -74,7 +74,7 @@ qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
.sp
This program will, by default, print out the first 10^4
determinants whatever the size of the wave function stored in the
\fI\%EZFIO\fP folder. If you want to change the number of printed Slater
\fI\%EZFIO\fP directory. If you want to change the number of printed Slater
determinants, just change the \fBdeterminants n_det_print_wf\fP
keyword using the qp_edit tool.
.sp

16
man/pt2.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PT2" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "PT2" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
pt2 \- | Quantum Package >
.
@ -32,13 +32,17 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Second order perturbative correction to the wave function contained in the EZFIO directory.
Second order perturbative correction to the wave function contained
in the \fI\%EZFIO\fP directory.
.sp
This programs runs the stochastic PT2 correction on all “n_states” wave function stored in the EZFIO folder (see \fBdeterminant n_states\fP).
This programs runs the stochastic PT2 correction on all
\fBdeterminants n_states\fP wave functions stored in the \fI\%EZFIO\fP
directory.
.sp
The option for the PT2 correction are the “pt2_relative_error” which is the relative stochastic
.sp
error on the PT2 to reach before stopping the stochastic sampling. (see \fBperturbation pt2_relative_error\fP)
The main option for the PT2 correction is the
\fBperturbation pt2_relative_error\fP which is the relative
stochastic error on the PT2 to reach before stopping the
sampling.
.sp
Needs:
.INDENT 0.0

2
man/qp_convert_output_to_ezfio.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_convert_output_to_ezfio \- | Quantum Package >
.

2
man/qp_create_ezfio_from_xyz.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_create_ezfio_from_xyz \- | Quantum Package >
.

2
man/qp_edit.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EDIT" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_EDIT" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_edit \- | Quantum Package >
.

2
man/qp_export_as_tgz.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EXPORT_AS_TGZ" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_EXPORT_AS_TGZ" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_export_as_tgz \- | Quantum Package >
.

2
man/qp_plugins.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_PLUGINS" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_plugins \- | Quantum Package >
.

66
man/qp_reset.1 Normal file
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@ -0,0 +1,66 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_RESET" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_reset \- | Quantum Package >
.
.nr rst2man-indent-level 0
.
.de1 rstReportMargin
\\$1 \\n[an-margin]
level \\n[rst2man-indent-level]
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
-
\\n[rst2man-indent0]
\\n[rst2man-indent1]
\\n[rst2man-indent2]
..
.de1 INDENT
.\" .rstReportMargin pre:
. RS \\$1
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
. nr rst2man-indent-level +1
.\" .rstReportMargin post:
..
.de UNINDENT
. RE
.\" indent \\n[an-margin]
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
.nr rst2man-indent-level -1
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.sp
This command resets parts of the \fI\%EZFIO\fP directory.
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_reset [\-adhm] EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B \-a, \-\-all
Reset to the state in which the directory is after after running qp_create_ezfio\&.
.UNINDENT
.INDENT 0.0
.TP
.B \-d, \-\-dets
Deletes the determinants and CI coefficients.
.UNINDENT
.INDENT 0.0
.TP
.B \-m, \-\-mos
Deletes the MOs, and consequently the determinants and CI coefficients.
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.

2
man/qp_run.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_RUN" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_RUN" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_run \- | Quantum Package >
.

2
man/qp_set_frozen_core.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_SET_FROZEN_CORE" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_SET_FROZEN_CORE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_frozen_core \- | Quantum Package >
.

2
man/qp_set_mo_class.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_SET_MO_CLASS" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_SET_MO_CLASS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_mo_class \- | Quantum Package >
.

2
man/qp_stop.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_STOP" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_STOP" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_stop \- | Quantum Package >
.

2
man/qp_update.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_UPDATE" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QP_UPDATE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qp_update \- | Quantum Package >
.

4
man/qpsh.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QPSH" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "QPSH" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
qpsh \- | Quantum Package >
.
@ -153,7 +153,7 @@ qp (run|srun|mpirun) [options] <program>
.UNINDENT
.UNINDENT
.sp
Runs qp_run, qp_srun, or qp_mpirun using the current
Runs qp_run, \fBqp_srun\fP, or \fBqp_mpirun\fP using the current
\fI\%EZFIO\fP directory.
.UNINDENT
.INDENT 0.0

2
man/rs_ks_scf.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "RS_KS_SCF" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "RS_KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
rs_ks_scf \- | Quantum Package >
.

17
man/save_natorb.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SAVE_NATORB" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "SAVE_NATORB" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
save_natorb \- | Quantum Package >
.
@ -32,15 +32,16 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Save natural MOs into the EZFIO
Save natural MOs into the \fI\%EZFIO\fP\&.
.sp
This program reads the wave function stored in the EZFIO folder,
This program reads the wave function stored in the \fI\%EZFIO\fP directory,
extracts the corresponding natural orbitals and setd them as the new
MOs\&.
.sp
extracts the corresponding natural orbitals and set them as the new MOs
.sp
If this is a multi\-state calculation, the density matrix that produces the natural orbitals
.sp
is obtained from a state\-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
If this is a multi\-state calculation, the density matrix that produces
the natural orbitals is obtained from an average of the density
matrices of each state with the corresponding
\fBdeterminants state_average_weight\fP
.sp
Needs:
.INDENT 0.0

16
man/save_one_e_dm.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SAVE_ONE_E_DM" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "SAVE_ONE_E_DM" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
save_one_e_dm \- | Quantum Package >
.
@ -32,12 +32,16 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
programs that computes the one body density on the mo basis for alpha and beta electrons
from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
Program that computes the one body density on the MO basis
for $alpha$ and $beta$ electrons from the wave function
stored in the \fI\%EZFIO\fP directory, and then saves it into the
module_aux_quantities\&.
.sp
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
.sp
This can be used to perform damping on the density in RS\-DFT calculation (see the density_for_dft module).
Then, the global variable \fBaux_quantities data_one_e_dm_alpha_mo\fP
and \fBaux_quantities data_one_e_dm_beta_mo\fP will automatically
read this density in the next calculation. This can be used to perform
damping on the density in RSDFT calculations (see
module_density_for_dft).
.sp
Needs:
.INDENT 0.0

2
man/save_ortho_mos.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SAVE_ORTHO_MOS" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "SAVE_ORTHO_MOS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
save_ortho_mos \- | Quantum Package >
.

2
man/scf.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SCF" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
scf \- | Quantum Package >
.

5
man/write_integrals_erf.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "WRITE_INTEGRALS_ERF" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.TH "WRITE_INTEGRALS_ERF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
.SH NAME
write_integrals_erf \- | Quantum Package >
.
@ -32,7 +32,8 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Saves the two\-electron integrals with the erf(\emu r_{12})/r_{12} oprerator into the EZFIO folder
Saves the two\-electron integrals with the $erf(mu r_{12})/r_{12}$
oprerator into the EZFIO directory.
.sp
Needs:
.INDENT 0.0

2
ocaml/TaskServer.ml
View File

@ -50,7 +50,7 @@ let zmq_context =
Zmq.Context.create ()
let () =
Zmq.Context.set_io_threads zmq_context 8
Zmq.Context.set_io_threads zmq_context 16
let bind_socket ~socket_type ~socket ~port =

10
src/ao_basis/README.rst
View File

@ -17,9 +17,13 @@ The |AO| coefficients are normalized as:
{\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr}
Warning: `ao_coef` contains the |AO| coefficients given in input. These do not
include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes
this normalization factor.
.. warning::
`ao_coef` contains the |AO| coefficients given in input. These do not
include the normalization constant of the |AO|. The `ao_coef_normalized`
provider includes this normalization factor.
The |AOs| are also sorted by increasing exponent to accelerate the calculation of
the two electron integrals.

29
src/ao_basis/aos_value.irp.f
View File

@ -1,7 +1,7 @@
double precision function ao_value(i,r)
implicit none
BEGIN_DOC
! return the value of the ith ao at point r
! Returns the value of the i-th ao at point $\textbf{r}$
END_DOC
double precision, intent(in) :: r(3)
integer, intent(in) :: i
@ -35,7 +35,8 @@ end
double precision function primitive_value(i,j,r)
implicit none
BEGIN_DOC
! return the value of the jth primitive of ith ao at point r WITHOUT THE COEF
! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
! **without the coefficient**
END_DOC
double precision, intent(in) :: r(3)
integer, intent(in) :: i,j
@ -68,8 +69,9 @@ end
subroutine give_all_aos_at_r(r,aos_array)
implicit none
BEGIN_dOC
! input : r == r(1) = x and so on
! aos_array(i) = aos(i) evaluated in r
! input : r == r(1) = x and so on
!
! output : aos_array(i) = aos(i) evaluated in $\textbf{r}$
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out):: aos_array(ao_num)
@ -106,9 +108,13 @@ end
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
implicit none
BEGIN_DOC
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : aos_array(i) = ao(i) evaluated at r
! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output :
!
! * aos_array(i) = ao(i) evaluated at ro
! * aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
!
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: aos_array(ao_num)
@ -172,9 +178,12 @@ end
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
implicit none
BEGIN_DOC
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : aos_array(i) = ao(i) evaluated at r
! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output :
!
! * aos_array(i) = ao(i) evaluated at $\textbf{r}$
! * aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: aos_array(ao_num)

9
src/ao_one_e_ints/kin_ao_ints.irp.f
View File

@ -5,8 +5,10 @@
BEGIN_DOC
! Second derivative matrix elements in the |AO| basis.
!
! :math:`{\tt ao\_deriv2\_x} =
! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
! .. math::
!
! {\tt ao\_deriv2\_x} =
! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
!
END_DOC
integer :: i,j,n,l
@ -122,7 +124,8 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals, (ao_num,ao_num)]
BEGIN_DOC
! Kinetic energy integrals in the |AO| basis.
!
! :math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
! $\langle \chi_i |\hat{T}| \chi_j \rangle$
!
END_DOC
integer :: i,j,k,l

19
src/ao_one_e_ints/pot_ao_erf_ints.irp.f
View File

@ -2,7 +2,7 @@ subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center)
implicit none
BEGIN_DOC
! Subroutine that returns all integrals over $r$ of type
! $\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }$
! $\frac{ \erf(\mu * | r - R_C | ) }{ | r - R_C | }$
END_DOC
double precision, intent(in) :: mu_in,C_center(3)
double precision, intent(out) :: integrals_ao(ao_num,ao_num)
@ -20,7 +20,7 @@ double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center)
implicit none
BEGIN_DOC
! Computes the following integral :
! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}$.
! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
END_DOC
integer, intent(in) :: i_ao,j_ao
double precision, intent(in) :: mu_in, C_center(3)
@ -51,8 +51,12 @@ end
double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in)
BEGIN_DOC
! Computes the following integral :
! $\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )
! \frac{\erf(\mu |r-R_C|)}{|r-R_c|}$.
!
! .. math::
!
! \int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )
! \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
END_DOC
implicit none
@ -126,7 +130,8 @@ end
subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
BEGIN_DOC
! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
! Returns the explicit polynomial in terms of the $t$ variable of the
! following polynomial:
!
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
END_DOC
@ -244,7 +249,8 @@ end
subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
BEGIN_DOC
! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
! Returns the explicit polynomial in terms of the $t$ variable of the
! following polynomial:
!
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
END_DOC
@ -262,7 +268,6 @@ subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,&
double precision :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2
double precision :: p,P_center(3),rho,p_inv,p_inv_2
accu = 0.d0
!COMPTEUR irp_rdtsc1 = irp_rdtsc()
ASSERT (n_pt_in > 1)
p = alpha+beta
p_inv = 1.d0/p

20
src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
View File

@ -458,11 +458,13 @@ end
double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
implicit none
BEGIN_DOC
! ATOMIC PRIMTIVE two-electron 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)
! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
! Atomic primtive two-electron integral between the 4 primitives :
!
! * primitive 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
! * primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
! * primitive 3 : $x_2^{c_x} y_2^{c_y} z_2^{c_z} \exp(-\delta * r2^2)$
! * primitive 4 : $x_2^{d_x} y_2^{d_y} z_2^{d_z} \exp(-\gamma * r2^2)$
!
END_DOC
double precision, intent(in) :: delta,gama,alpha,beta
integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z
@ -517,9 +519,11 @@ end
subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
BEGIN_DOC
! 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)
! Calculate the integral of the polynomial :
!
! $I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
!
! between $( 0 ; 1)$
END_DOC

25
src/ao_two_e_ints/two_e_integrals.irp.f
View File

@ -641,9 +641,10 @@ end
subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
BEGIN_DOC
! 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)
! Calculates the integral of the polynomial :
!
! $I_{x_1}(a_x+b_x,c_x+d_x,p,q) \, I_{x_1}(a_y+b_y,c_y+d_y,p,q) \, I_{x_1}(a_z+b_z,c_z+d_z,p,q)$
! in $( 0 ; 1)$
END_DOC
@ -775,8 +776,9 @@ integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
implicit none
BEGIN_DOC
! 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)
! two-electron integral :
!
! $I_x(a_x,b_x,c_x,d_x) \, I_y(a_y,b_y,c_y,d_y) \, I_z(a_z,b_z,c_z,d_z)$
END_DOC
integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z
n_pt_sup = shiftl( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 )
@ -790,7 +792,8 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i
BEGIN_DOC
! 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)
!
! $I_{x_1}(a_x,d_x,p,q) \, I_{x_1}(a_y,d_y,p,q) \ I_{x_1}(a_z,d_z,p,q)$
END_DOC
integer, intent(in) :: n_pt_in
integer,intent(out) :: n_pt_out
@ -851,7 +854,7 @@ end
subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the two-electron integral
! Recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -885,7 +888,7 @@ end
recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the two-electron integral
! Recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -966,7 +969,7 @@ end
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the two-electron integral
! Recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -1017,7 +1020,7 @@ end
recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the two-electron integral
! Recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -1075,7 +1078,7 @@ end
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
implicit none
BEGIN_DOC
! recursive function involved in the two-electron integral
! Recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: dim
include 'utils/constants.include.F'

15
src/aux_quantities/README.rst
View File

@ -4,18 +4,19 @@ aux_quantities
This module contains some global variables (such as densities and energies)
which are stored in the EZFIO folder in a different place than determinants.
which are stored in the |EZFIO| directory in a different place than determinants.
This is used in practice to store density matrices which can be obtained from
any methods, as long as they are stored in the same MO basis which is used for
any method, as long as they are stored in the same |MO| basis which is used for
the calculations. In |RSDFT| calculations, this can be done to perform damping
on the density in order to speed up convergence.
on the density in order to speed up the convergence.
The main providers of that module are:
* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
one-body alpha and beta densities which are necessary read from the EZFIO
folder.
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
are the one-body alpha and beta densities which are necessary read from the
|EZFIO| directory.
Thanks to these providers you can use any density matrix that does not
necessary corresponds to that of the current wave function.
necessarily corresponds to that of the current wave function.

2
src/cipsi/README.rst
View File

@ -43,7 +43,7 @@ By default, the program will stop when more than one million determinants have
been selected, or when the |PT2| energy is below :math:`10^{-4}`.
The variational and |PT2| energies of the iterations are stored in the
|EZFIO| database, in the :ref:`iterations` module.
|EZFIO| database, in the :ref:`module_iterations` module.

10
src/cipsi/energy.irp.f
View File

@ -11,9 +11,15 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
integer :: i,j
if (initialize_pt2_E0_denominator) then
if (h0_type == "EN") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
else if (h0_type == "HF") then
do i=1,N_states
j = maxloc(abs(psi_coef(:,i)),1)
pt2_E0_denominator(i) = psi_det_hii(j)
enddo
else if (h0_type == "Barycentric") then
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else if (h0_type == "Variance") then
@ -24,7 +30,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
print *, h0_type, ' not implemented'
stop
endif
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
do i=1,N_states
call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
enddo
else
pt2_E0_denominator = -huge(1.d0)
endif

90
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -10,13 +10,20 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
implicit none
logical, external :: testTeethBuilding
integer :: i
integer :: e
e = elec_num - n_core_orb * 2
pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/4)
do i=1,N_det_generators
pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states)))))
integer :: i,j
pt2_n_tasks_max = elec_beta_num*elec_beta_num + elec_alpha_num*elec_beta_num - n_core_orb*2
pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
pt2_F(:) = int(sqrt(float(pt2_n_tasks_max)))
do i=1,pt2_n_0(1+pt2_N_teeth/4)
pt2_F(i) = pt2_n_tasks_max
enddo
do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), N_det_generators
pt2_F(i) = 1
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, pt2_N_teeth ]
@ -54,17 +61,16 @@ logical function testTeethBuilding(minF, N)
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
do i=1,N_det_generators
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
enddo
double precision :: norm
norm = 0.d0
double precision :: norm
do i=N_det_generators,1,-1
norm += tilde_w(i)
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate) * &
psi_coef_sorted_gen(i,pt2_stoch_istate)
norm = norm + tilde_w(i)
enddo
tilde_w(:) = tilde_w(:) / norm
f = 1.d0/norm
tilde_w(:) = tilde_w(:) * f
tilde_cW(0) = -1.d0
do i=1,N_det_generators
@ -74,10 +80,14 @@ logical function testTeethBuilding(minF, N)
n0 = 0
testTeethBuilding = .false.
double precision :: f
integer :: minFN
minFN = N_det_generators - minF * N
f = 1.d0/dble(N)
do
u0 = tilde_cW(n0)
r = tilde_cW(n0 + minF)
Wt = (1d0 - u0) / dble(N)
Wt = (1d0 - u0) * f
if (dabs(Wt) <= 1.d-3) then
return
endif
@ -86,7 +96,8 @@ logical function testTeethBuilding(minF, N)
return
end if
n0 += 1
if(N_det_generators - n0 < minF * N) then
! if(N_det_generators - n0 < minF * N) then
if(n0 > minFN) then
return
end if
end do
@ -103,7 +114,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, intent(in) :: N_in
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error, E(N_states)
double precision, intent(out) :: pt2(N_states),error(N_states)
double precision, intent(out) :: variance(N_states),norm(N_states)
@ -111,7 +121,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
integer :: i, N
double precision, external :: omp_get_wtime
double precision :: state_average_weight_save(N_states), w(N_states,4)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
type(selection_buffer) :: b
@ -120,7 +129,11 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii N_generators_bitmask
if (h0_type == 'SOP') then
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
endif
if (N_det < max(10,N_states)) then
pt2=0.d0
@ -132,6 +145,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
N = max(N_in,1) * N_states
state_average_weight_save(:) = state_average_weight(:)
if (int(N,8)*2_8 > huge(1)) then
print *, irp_here, ': integer too large'
stop -1
endif
call create_selection_buffer(N, N*2, b)
ASSERT (associated(b%det))
ASSERT (associated(b%val))
@ -244,8 +261,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
+ 64.d0*pt2_n_tasks_max & ! task
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
+ 2.d0*(N_int*2.d0*N_in + N_in) & ! selection buffers
+ 1.d0*(N_int*2.d0*N_in + N_in) & ! sort/merge selection buffers
+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
+ 2.0d0*(ii) & ! preinteresting, interesting,
! prefullinteresting, fullinteresting
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
@ -275,6 +292,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
print '(A)', ' Samples Energy Stat. Err Variance Norm Seconds '
print '(A)', '========== ================= =========== =============== =============== ================='
PROVIDE global_selection_buffer
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
@ -322,12 +340,12 @@ subroutine pt2_slave_inproc(i)
implicit none
integer, intent(in) :: i
PROVIDE global_selection_buffer
call run_pt2_slave(1,i,pt2_e0_denominator)
end
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
variance, norm, b, N_)
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm, b, N_)
use f77_zmq
use selection_types
use bitmasks
@ -347,7 +365,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
double precision, allocatable :: nI(:,:), nI_task(:,:), T3(:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, external :: zmq_delete_tasks
integer, external :: zmq_delete_tasks_async_send
integer, external :: zmq_delete_tasks_async_recv
integer, external :: zmq_abort
integer, external :: pt2_find_sample_lr
@ -355,13 +374,12 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
integer, allocatable :: task_id(:)
integer, allocatable :: index(:)
double precision, external :: omp_get_wtime
double precision :: v, x, x2, x3, avg, avg2, avg3, eqt, E0, v0, n0
double precision :: time, time1, time0
integer, allocatable :: f(:)
logical, allocatable :: d(:)
logical :: do_exit, stop_now
logical :: do_exit, stop_now, sending
logical, external :: qp_stop
type(selection_buffer) :: b2
@ -369,6 +387,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
sending =.False.
rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
rss += memory_of_double(N_states*N_det_generators)*3.d0
rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0
@ -444,6 +464,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
! Add Stochastic part
c = pt2_R(n)
if(c > 0) then
!print *, 'c>0'
x = 0d0
x2 = 0d0
x3 = 0d0
@ -470,6 +491,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
pt2(pt2_stoch_istate) = avg
variance(pt2_stoch_istate) = avg2
norm(pt2_stoch_istate) = avg3
call wall_time(time)
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
if(c > 2) then
eqt = dabs((S2(t) / c) - (S(t)/c)**2) ! dabs for numerical stability
@ -490,30 +512,36 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
endif
endif
endif
call wall_time(time)
end if
n += 1
else if(more == 0) then
exit
else
call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2)
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
stop 'Unable to delete tasks'
if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
stop 'PT2: Unable to delete tasks (send)'
endif
do i=1,n_tasks
eI(:, index(i)) += eI_task(:,i)
vI(:, index(i)) += vI_task(:,i)
nI(:, index(i)) += nI_task(:,i)
eI(1:N_states, index(i)) += eI_task(1:N_states,i)
vI(1:N_states, index(i)) += vI_task(1:N_states,i)
nI(1:N_states, index(i)) += nI_task(1:N_states,i)
f(index(i)) -= 1
end do
do i=1, b2%cur
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
! We assume the pulled buffer is sorted
if (b2%val(i) > b%mini) exit
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
end do
if (zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
stop 'PT2: Unable to delete tasks (recv)'
endif
end if
end do
!print *, 'deleting b2'
call delete_selection_buffer(b2)
!print *, 'sorting b'
call sort_selection_buffer(b)
!print *, 'done'
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine

372
src/cipsi/run_pt2_slave.irp.f
View File

@ -1,7 +1,46 @@
use omp_lib
use selection_types
use f77_zmq
BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ]
use omp_lib
implicit none
BEGIN_DOC
! Global buffer for the OpenMP selection
END_DOC
call omp_init_lock(global_selection_buffer_lock)
END_PROVIDER
BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ]
use omp_lib
implicit none
BEGIN_DOC
! Global buffer for the OpenMP selection
END_DOC
call omp_set_lock(global_selection_buffer_lock)
call delete_selection_buffer(global_selection_buffer)
call create_selection_buffer(N_det_generators, 2*N_det_generators, &
global_selection_buffer)
call omp_unset_lock(global_selection_buffer_lock)
END_PROVIDER
subroutine run_pt2_slave(thread,iproc,energy)
use f77_zmq
use selection_types
use selection_types
use f77_zmq
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
call run_pt2_slave_large(thread,iproc,energy)
else
call run_pt2_slave_small(thread,iproc,energy)
endif
end
subroutine run_pt2_slave_small(thread,iproc,energy)
use selection_types
use f77_zmq
implicit none
double precision, intent(in) :: energy(N_states_diag)
@ -18,18 +57,16 @@ subroutine run_pt2_slave(thread,iproc,energy)
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: b, b2
type(selection_buffer) :: b
logical :: done, buffer_ready
double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
integer :: n_tasks, k, N
integer, allocatable :: i_generator(:), subset(:)
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
rss = memory_of_int(pt2_n_tasks_max)*67.d0
rss += memory_of_double(pt2_n_tasks_max)*(N_states*3)
call check_mem(rss,irp_here)
integer :: bsize ! Size of selection buffers
! logical :: sending
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
@ -50,8 +87,8 @@ subroutine run_pt2_slave(thread,iproc,energy)
buffer_ready = .False.
n_tasks = 1
! sending = .False.
done = .False.
n_tasks = 1
do while (.not.done)
n_tasks = max(1,n_tasks)
@ -72,11 +109,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
enddo
if (b%N == 0) then
! Only first time
call create_selection_buffer(N, N*2, b)
call create_selection_buffer(N, N*2, b2)
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
call create_selection_buffer(bsize, bsize*2, b)
buffer_ready = .True.
else
ASSERT (N == b%N)
ASSERT (b%N == bsize)
endif
double precision :: time0, time1
@ -93,20 +130,19 @@ subroutine run_pt2_slave(thread,iproc,energy)
!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
enddo
call wall_time(time1)
!print *, i_generator(1), time1-time0, n_tasks
!print *, '-->', i_generator(1), time1-time0, n_tasks
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
done = .true.
endif
call sort_selection_buffer(b)
call merge_selection_buffers(b,b2)
call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks)
b%mini = b2%mini
b%cur=0
! Try to adjust n_tasks around nproc/8 seconds per job
n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/8) / (time1 - time0 + 1.d0)))
! ! Try to adjust n_tasks around nproc/2 seconds per job
! n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
n_tasks = 1
end do
integer, external :: disconnect_from_taskserver
@ -120,14 +156,150 @@ subroutine run_pt2_slave(thread,iproc,energy)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
if (buffer_ready) then
call delete_selection_buffer(b)
call delete_selection_buffer(b2)
endif
end subroutine
subroutine run_pt2_slave_large(thread,iproc,energy)
use selection_types
use f77_zmq
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
integer :: rc, i
integer :: worker_id, ctask, ltask
character*(512), allocatable :: task(:)
integer, allocatable :: task_id(:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: b
logical :: done, buffer_ready
double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
integer :: n_tasks, k, N
integer, allocatable :: i_generator(:), subset(:)
integer :: bsize ! Size of selection buffers
logical :: sending
PROVIDE global_selection_buffer global_selection_buffer_lock
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
allocate(variance(N_states,pt2_n_tasks_max))
allocate(norm(N_states,pt2_n_tasks_max))
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
integer, external :: connect_to_taskserver
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
return
endif
zmq_socket_push = new_zmq_push_socket(thread)
b%N = 0
buffer_ready = .False.
n_tasks = 1
sending = .False.
done = .False.
do while (.not.done)
n_tasks = max(1,n_tasks)
n_tasks = min(pt2_n_tasks_max,n_tasks)
integer, external :: get_tasks_from_taskserver
if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
exit
endif
done = task_id(n_tasks) == 0
if (done) then
n_tasks = n_tasks-1
endif
if (n_tasks == 0) exit
do k=1,n_tasks
read (task(k),*) subset(k), i_generator(k), N
enddo
if (b%N == 0) then
! Only first time
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
call create_selection_buffer(bsize, bsize*2, b)
buffer_ready = .True.
else
ASSERT (b%N == bsize)
endif
double precision :: time0, time1
call wall_time(time0)
do k=1,n_tasks
pt2(:,k) = 0.d0
variance(:,k) = 0.d0
norm(:,k) = 0.d0
b%cur = 0
!double precision :: time2
!call wall_time(time2)
call select_connected(i_generator(k),energy,pt2(1,k),variance(1,k),norm(1,k),b,subset(k),pt2_F(i_generator(k)))
!call wall_time(time1)
!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
enddo
call wall_time(time1)
!print *, '-->', i_generator(1), time1-time0, n_tasks
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
done = .true.
endif
call sort_selection_buffer(b)
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
call omp_set_lock(global_selection_buffer_lock)
global_selection_buffer%mini = b%mini
call merge_selection_buffers(b,global_selection_buffer)
b%cur=0
call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 ) then
call omp_set_lock(global_selection_buffer_lock)
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2, variance, norm, global_selection_buffer, task_id, n_tasks,sending)
global_selection_buffer%cur = 0
call omp_unset_lock(global_selection_buffer_lock)
else
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks,sending)
endif
! ! Try to adjust n_tasks around nproc/2 seconds per job
! n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
n_tasks = 1
end do
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
integer, external :: disconnect_from_taskserver
do i=1,300
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
call sleep(1)
print *, 'Retry disconnect...'
end do
call end_zmq_push_socket(zmq_socket_push,thread)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
if (buffer_ready) then
call delete_selection_buffer(b)
endif
FREE global_selection_buffer
end subroutine
subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks)
use f77_zmq
use selection_types
use selection_types
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
@ -136,10 +308,39 @@ subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task
double precision, intent(in) :: norm(N_states,n_tasks)
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
type(selection_buffer), intent(inout) :: b
logical :: sending
sending = .False.
call push_pt2_results_async_send(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks, sending)
call push_pt2_results_async_recv(zmq_socket_push, b%mini, sending)
end subroutine
subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks, sending)
use selection_types
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: pt2(N_states,n_tasks)
double precision, intent(in) :: variance(N_states,n_tasks)
double precision, intent(in) :: norm(N_states,n_tasks)
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
type(selection_buffer), intent(inout) :: b
logical, intent(inout) :: sending
integer :: rc
integer*8 :: rc8
if (sending) then
print *, irp_here, ': sending is true'
stop -1
endif
sending = .True.
rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 1
return
else if(rc /= 4) then
stop 'push'
@ -148,6 +349,8 @@ subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task
rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 2
return
else if(rc /= 4*n_tasks) then
stop 'push'
@ -156,6 +359,8 @@ subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states*n_tasks, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 3
return
else if(rc /= 8*N_states*n_tasks) then
stop 'push'
@ -164,6 +369,8 @@ subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task
rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states*n_tasks, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 4
return
else if(rc /= 8*N_states*n_tasks) then
stop 'push'
@ -172,6 +379,8 @@ subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task
rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states*n_tasks, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 5
return
else if(rc /= 8*N_states*n_tasks) then
stop 'push'
@ -180,35 +389,71 @@ subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task
rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 6
return
else if(rc /= 4*n_tasks) then
stop 'push'
endif
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
if (rc == -1) then
return
else if(rc /= 4) then
stop 'push'
if (b%cur == 0) then
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, 0)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 7
return
else if(rc /= 4) then
stop 'push'
endif
else
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 7
return
else if(rc /= 4) then
stop 'push'
endif
rc8 = f77_zmq_send8( zmq_socket_push, b%val, 8_8*int(b%cur,8), ZMQ_SNDMORE)
if (rc8 == -1_8) then
print *, irp_here, ': error sending result'
stop 8
return
else if(rc8 /= 8_8*int(b%cur,8)) then
stop 'push'
endif
rc8 = f77_zmq_send8( zmq_socket_push, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
if (rc8 == -1_8) then
print *, irp_here, ': error sending result'
stop 9
return
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
stop 'push'
endif
endif
end subroutine
rc = f77_zmq_send( zmq_socket_push, b%val, 8*b%cur, ZMQ_SNDMORE)
if (rc == -1) then
return
else if(rc /= 8*b%cur) then
stop 'push'
endif
subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending)
use selection_types
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(out) :: mini
logical, intent(inout) :: sending
integer :: rc
rc = f77_zmq_send( zmq_socket_push, b%det, bit_kind*N_int*2*b%cur, 0)
if (rc == -1) then
return
else if(rc /= N_int*2*8*b%cur) then
stop 'push'
endif
if (.not.sending) return
! Activate is zmq_socket_push is a REQ
IRP_IF ZMQ_PUSH
@ -216,19 +461,31 @@ IRP_ELSE
character*(2) :: ok
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 10
return
else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
print *, irp_here//': error in receiving ok'
stop -1
endif
rc = f77_zmq_recv( zmq_socket_push, mini, 8, 0)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 11
return
else if (rc /= 8) then
print *, irp_here//': error in receiving mini'
stop 12
endif
IRP_ENDIF
sending = .False.
end subroutine
subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b)
use f77_zmq
use selection_types
use selection_types
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(inout) :: pt2(N_states,*)
@ -238,6 +495,7 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id
integer, intent(out) :: index(*)
integer, intent(out) :: n_tasks, task_id(*)
integer :: rc, rn, i
integer*8 :: rc8
rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
if (rc == -1) then
@ -295,27 +553,30 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id
stop 'pull'
endif
rc = f77_zmq_recv( zmq_socket_pull, b%val, 8*b%cur, 0)
if (rc == -1) then
n_tasks = 1
task_id(1) = 0
else if(rc /= 8*b%cur) then
stop 'pull'
endif
if (b%cur > 0) then
rc = f77_zmq_recv( zmq_socket_pull, b%det, bit_kind*N_int*2*b%cur, 0)
if (rc == -1) then
n_tasks = 1
task_id(1) = 0
else if(rc /= N_int*2*8*b%cur) then
stop 'pull'
endif
rc8 = f77_zmq_recv8( zmq_socket_pull, b%val, 8_8*int(b%cur,8), 0)
if (rc8 == -1_8) then
n_tasks = 1
task_id(1) = 0
else if(rc8 /= 8_8*int(b%cur,8)) then
stop 'pull'
endif
rc8 = f77_zmq_recv8( zmq_socket_pull, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
if (rc8 == -1_8) then
n_tasks = 1
task_id(1) = 0
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
stop 'pull'
endif
endif
! Activate is zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, ZMQ_SNDMORE)
if (rc == -1) then
n_tasks = 1
task_id(1) = 0
@ -323,6 +584,7 @@ IRP_ELSE
print *, irp_here//': error in sending ok'
stop -1
endif
rc = f77_zmq_send( zmq_socket_pull, b%mini, 8, 0)
IRP_ENDIF
end subroutine

13
src/cipsi/run_selection_slave.irp.f
View File

@ -55,12 +55,13 @@ subroutine run_selection_slave(thread,iproc,energy)
if (done) then
ctask = ctask - 1
else
integer :: i_generator, N, subset
integer :: i_generator, N, subset, bsize
read(task,*) subset, i_generator, N
if(buf%N == 0) then
! Only first time
call create_selection_buffer(N, N*2, buf)
call create_selection_buffer(N, N*2, buf2)
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
call create_selection_buffer(bsize, bsize*2, buf)
! call create_selection_buffer(N, N*2, buf2)
buffer_ready = .True.
else
ASSERT (N == buf%N)
@ -83,9 +84,9 @@ subroutine run_selection_slave(thread,iproc,energy)
end do
if(ctask > 0) then
call sort_selection_buffer(buf)
call merge_selection_buffers(buf,buf2)
! call merge_selection_buffers(buf,buf2)
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
buf%mini = buf2%mini
! buf%mini = buf2%mini
pt2(:) = 0d0
variance(:) = 0d0
norm(:) = 0d0
@ -108,7 +109,7 @@ subroutine run_selection_slave(thread,iproc,energy)
call end_zmq_push_socket(zmq_socket_push,thread)
if (buffer_ready) then
call delete_selection_buffer(buf)
call delete_selection_buffer(buf2)
! call delete_selection_buffer(buf2)
endif
end subroutine

45
src/cipsi/selection.irp.f
View File

@ -153,27 +153,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
logical :: monoAdo, monoBdo
integer :: maskInd
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp
ii = min(N_det,(elec_alpha_num*(mo_num-elec_alpha_num))**2)
rss = memory_of_double( &
2*N_int*2*ii & ! minilist, fullminilist
+ N_states*mo_num*mo_num & ! mat
) + memory_of_int( &
+ 2*ii & ! preinteresting, prefullinteresting,
+ 2*ii & ! interesting, fullinteresting
+ mo_num*mo_num/2 & ! banned
+ mo_num/2 & ! bannedOrb
)
call check_mem(rss,irp_here)
monoAdo = .true.
monoBdo = .true.
@ -244,7 +228,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
deallocate(exc_degree)
nmax=k-1
allocate(iorder(nmax))
do i=1,nmax
iorder(i) = i
@ -254,8 +238,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
allocate(preinteresting(0:32), prefullinteresting(0:32), &
interesting(0:32), fullinteresting(0:32))
preinteresting(0) = 0
prefullinteresting(0) = 0
preinteresting(:) = 0
prefullinteresting(:) = 0
do i=1,N_int
negMask(i,1) = not(psi_det_generators(i,1,i_generator))
@ -658,13 +642,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2))
end do
do i=1, N_sel ! interesting(0)
!i = interesting(ii)
do i=1, N_sel
if (interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)'
endif
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
@ -695,10 +677,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
end if
end if
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
if (interesting(i) >= i_gen) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
do j=2,N_int
@ -717,9 +699,14 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
else
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
end if
else
if(nt == 4) call past_d2(banned, p, sp)
if(nt == 3) call past_d1(bannedOrb, p)
else if(nt == 4) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
call past_d2(banned, p, sp)
else if(nt == 3) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
call past_d1(bannedOrb, p)
end if
end do
@ -1279,4 +1266,4 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
enddo
end
!

16
src/cipsi/selection_buffer.irp.f
View File

@ -2,6 +2,10 @@
subroutine create_selection_buffer(N, siz_, res)
use selection_types
implicit none
BEGIN_DOC
! Allocates the memory for a selection buffer.
! The arrays have dimension siz_ and the maximum number of elements is N
END_DOC
integer, intent(in) :: N, siz_
type(selection_buffer), intent(out) :: res
@ -33,6 +37,11 @@ subroutine delete_selection_buffer(b)
if (associated(b%val)) then
deallocate(b%val)
endif
NULLIFY(b%det)
NULLIFY(b%val)
b%cur = 0
b%mini = 0.d0
b%N = 0
end
@ -65,7 +74,7 @@ subroutine merge_selection_buffers(b1, b2)
type(selection_buffer), intent(inout) :: b2
integer(bit_kind), pointer :: detmp(:,:,:)
double precision, pointer :: val(:)
integer :: i, i1, i2, k, nmwen
integer :: i, i1, i2, k, nmwen, sze
if (b1%cur == 0) return
do while (b1%val(b1%cur) > b2%mini)
b1%cur = b1%cur-1
@ -76,9 +85,10 @@ subroutine merge_selection_buffers(b1, b2)
nmwen = min(b1%N, b1%cur+b2%cur)
double precision :: rss
double precision, external :: memory_of_double
rss = memory_of_double(size(b1%val)) + 2*N_int*memory_of_double(size(b1%det,3))
sze = max(size(b1%val), size(b2%val))
rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
call check_mem(rss,irp_here)
allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) )
allocate(val(sze), detmp(N_int, 2, sze))
i1=1
i2=1
do i=1,nmwen

90
src/cipsi/slave_cipsi.irp.f
View File

@ -53,7 +53,7 @@ subroutine run_slave_main
PROVIDE psi_det psi_coef threshold_generators state_average_weight mpi_master
PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator
PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator mpi_rank
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
@ -161,18 +161,17 @@ subroutine run_slave_main
call mpi_print('zmq_get_psi')
IRP_ENDIF
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
IRP_IF MPI_DEBUG
call mpi_print('zmq_get_dvector energy')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')
!---
call omp_set_nested(.True.)
call davidson_slave_tcp(0)
call omp_set_nested(.False.)
print *, mpi_rank, ': Davidson done'
!---
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
@ -223,14 +222,6 @@ subroutine run_slave_main
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
pt2_e0_denominator(1:N_states) = energy(1:N_states)
SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators
if (mpi_master) then
print *, 'N_det', N_det
print *, 'N_det_generators', N_det_generators
print *, 'N_det_selectors', N_det_selectors
print *, 'pt2_e0_denominator', pt2_e0_denominator
print *, 'pt2_stoch_istate', pt2_stoch_istate
print *, 'state_average_weight', state_average_weight
endif
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')
@ -241,17 +232,78 @@ subroutine run_slave_main
endif
IRP_ENDIF
IRP_IF MPI_DEBUG
call mpi_print('Entering OpenMP section')
IRP_ENDIF
if (.true.) then
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_pt2_slave(0,i,pt2_e0_denominator)
!$OMP END PARALLEL
integer :: nproc_target, ii
double precision :: mem_collector, mem, rss
call resident_memory(rss)
nproc_target = nthreads_pt2
ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
do
mem = rss + & !
nproc_target * 8.d0 * & ! bytes
( 0.5d0*pt2_n_tasks_max & ! task_id
+ 64.d0*pt2_n_tasks_max & ! task
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
+ 3.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
+ 2.0d0*(ii) & ! preinteresting, interesting,
! prefullinteresting, fullinteresting
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
) / 1024.d0**3
if (nproc_target == 0) then
call check_mem(mem,irp_here)
nproc_target = 1
exit
endif
if (mem+rss < qp_max_mem) then
exit
endif
nproc_target = nproc_target - 1
enddo
if (N_det > 100000) then
if (mpi_master) then
print *, 'N_det', N_det
print *, 'N_det_generators', N_det_generators
print *, 'N_det_selectors', N_det_selectors
print *, 'pt2_e0_denominator', pt2_e0_denominator
print *, 'pt2_stoch_istate', pt2_stoch_istate
print *, 'state_average_weight', state_average_weight
print *, 'Number of threads', nproc_target
endif
if (h0_type == 'SOP') then
PROVIDE det_to_occ_pattern
endif
PROVIDE global_selection_buffer
if (mpi_master) then
print *, 'Running PT2'
endif
!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
i = omp_get_thread_num()
call run_pt2_slave(0,i,pt2_e0_denominator)
!$OMP END PARALLEL
FREE state_average_weight
print *, mpi_rank, ': PT2 done'
print *, '-------'
endif
endif
FREE state_average_weight
print *, mpi_rank, ': PT2 done'
IRP_IF MPI
call MPI_BARRIER(MPI_COMM_WORLD, ierr)

2
src/cipsi/stochastic_cipsi.irp.f
View File

@ -10,7 +10,7 @@ subroutine run_stochastic_cipsi
double precision :: rss
double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated
PROVIDE H_apply_buffer_allocated N_generators_bitmask
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators

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