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Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop

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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
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@ -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
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@ -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
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@ -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
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@ -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
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@ -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
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@ -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
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@ -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