mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
This commit is contained in:
eginer
commit
ab5fd75524
@ -12,7 +12,6 @@
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.. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm
|
.. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm
|
||||||
.. _IRPF90: http://irpf90.ups-tlse.fr
|
.. _IRPF90: http://irpf90.ups-tlse.fr
|
||||||
.. _LAPACK: http://www.netlib.org/lapack/
|
.. _LAPACK: http://www.netlib.org/lapack/
|
||||||
.. _Molden: http://cheminf.cmbi.ru.nl/molden/
|
|
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.. _NECI: https://github.com/ghb24/NECI_STABLE
|
.. _NECI: https://github.com/ghb24/NECI_STABLE
|
||||||
.. _Ninja: https://ninja-build.org/
|
.. _Ninja: https://ninja-build.org/
|
||||||
.. _NWChem: http://www.nwchem-sw.org/
|
.. _NWChem: http://www.nwchem-sw.org/
|
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@ -53,12 +52,15 @@
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|||||||
.. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)`
|
.. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)`
|
||||||
.. |CI| replace:: :abbr:`CI (Configuration Interaction)`
|
.. |CI| replace:: :abbr:`CI (Configuration Interaction)`
|
||||||
.. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)`
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.. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)`
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|
.. |CASSCF| replace:: |CAS| - |SCF|
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.. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)`
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.. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)`
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.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)`
|
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.. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)`
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.. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)`
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|
.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)`
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.. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)`
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.. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)`
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.. |FCIQMC| replace:: |FCI| - |QMC|
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.. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)`
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.. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)`
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.. |HF| replace:: :abbr:`HF (Hartree-Fock)`
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.. |HF| replace:: :abbr:`HF (Hartree-Fock)`
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.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)`
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.. |MO| replace:: :abbr:`MO (Molecular Orbital)`
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.. |MO| replace:: :abbr:`MO (Molecular Orbital)`
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.. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)`
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.. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)`
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.. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)`
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.. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)`
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@ -67,15 +69,13 @@
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.. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)`
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.. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)`
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.. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)`
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.. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)`
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.. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)`
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.. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)`
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.. |ROHF| replace:: :abbr:`ROHF (Restricted Open-Shell Hartree-Fock)`
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.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)`
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.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)`
|
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.. |rst| replace:: :abbr:`RST (ReStructured Text)`
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.. |rst| replace:: :abbr:`RST (ReStructured Text)`
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.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)`
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.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)`
|
||||||
.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)`
|
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.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)`
|
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.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)`
|
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.. |sCI| replace:: :abbr:`sCI (Selected-CI)`
|
.. |sCI| replace:: :abbr:`sCI (Selected-CI)`
|
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.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)`
|
.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)`
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.. |CASSCF| replace:: |CAS| - |SCF|
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.. |FCIQMC| replace:: |FCI| - |QMC|
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.. |kalpha| replace:: :math:`|\alpha \rangle`
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.. |kalpha| replace:: :math:`|\alpha \rangle`
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.. |H| replace:: :math:`\hat H`
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.. |H| replace:: :math:`\hat H`
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@ -171,7 +171,7 @@ for f in os.listdir("users_guide"):
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for f in os.listdir("programs"):
|
for f in os.listdir("programs"):
|
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name = f.split('.')[0]
|
name = f.split('.')[0]
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if name not in []:
|
if name not in [""]:
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filename = os.path.join("programs",name)
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filename = os.path.join("programs",name)
|
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man_pages.append( (filename, name, qpdoc, [author], 1) )
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man_pages.append( (filename, name, qpdoc, [author], 1) )
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@ -55,8 +55,6 @@ Simple Algorithm
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.. |SetDI| replace:: `\{|D_I\rangle\}^{(n)}`
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.. |SetDI| replace:: `\{|D_I\rangle\}^{(n)}`
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.. |Psi_n| replace:: `|\Psi^{(n)}\rangle`
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.. |Psi_n| replace:: `|\Psi^{(n)}\rangle`
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.. |H| replace:: `\hat H`
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.. |kalpha| replace:: `|\alpha\rangle`
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.. |kalpha_star| replace:: `\{ |\alpha \rangle \}_\star ^{(n)}`
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.. |kalpha_star| replace:: `\{ |\alpha \rangle \}_\star ^{(n)}`
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.. |ealpha| replace:: `e_\alpha`
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.. |ealpha| replace:: `e_\alpha`
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.. |EPT| replace:: `E_\text{PT2}`
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.. |EPT| replace:: `E_\text{PT2}`
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@ -23,9 +23,13 @@ The |AO| coefficients are normalized as:
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{\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}
|
{\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}
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Warning: `ao_coef` contains the |AO| coefficients given in input. These do not
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|
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include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes
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.. warning::
|
||||||
this normalization factor.
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|
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|
`ao_coef` contains the |AO| coefficients given in input. These do not
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|
include the normalization constant of the |AO|. The `ao_coef_normalized`
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||||||
|
provider includes this normalization factor.
|
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|
||||||
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|
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The |AOs| are also sorted by increasing exponent to accelerate the calculation of
|
The |AOs| are also sorted by increasing exponent to accelerate the calculation of
|
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the two electron integrals.
|
the two electron integrals.
|
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@ -1076,7 +1080,7 @@ Subroutines / functions
|
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double precision function ao_value(i,r)
|
double precision function ao_value(i,r)
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|
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return the value of the ith ao at point r
|
Returns the value of the i-th ao at point $\textbf{r}$
|
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|
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Needs:
|
Needs:
|
||||||
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|
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@ -1102,8 +1106,11 @@ Subroutines / functions
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|||||||
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input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
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input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||||
output : aos_array(i) = ao(i) evaluated at r
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|
||||||
: aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
|
output :
|
||||||
|
|
||||||
|
* aos_array(i) = ao(i) evaluated at $\textbf{r}$
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||||||
|
* aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
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||||||
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|
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Needs:
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Needs:
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|
|
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@ -1139,8 +1146,12 @@ Subroutines / functions
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|||||||
|
|
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|
|
||||||
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
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||||||
output : aos_array(i) = ao(i) evaluated at r
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|
||||||
: aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
|
output :
|
||||||
|
|
||||||
|
* aos_array(i) = ao(i) evaluated at ro
|
||||||
|
* aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
|
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|
|
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|
|
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Needs:
|
Needs:
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||||||
|
|
||||||
@ -1176,7 +1187,8 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
input : r == r(1) = x and so on
|
input : r == r(1) = x and so on
|
||||||
aos_array(i) = aos(i) evaluated in r
|
|
||||||
|
output : aos_array(i) = aos(i) evaluated in $\textbf{r}$
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|
||||||
@ -1211,7 +1223,7 @@ Subroutines / functions
|
|||||||
subroutine give_all_aos_at_r_old(r,aos_array)
|
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:
|
Needs:
|
||||||
|
|
||||||
@ -1231,7 +1243,8 @@ Subroutines / functions
|
|||||||
double precision function primitive_value(i,j,r)
|
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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -232,8 +232,10 @@ Providers
|
|||||||
|
|
||||||
Second derivative matrix elements in the |AO| basis.
|
Second derivative matrix elements in the |AO| basis.
|
||||||
|
|
||||||
:math:`{\tt ao\_deriv2\_x} =
|
.. math::
|
||||||
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
|
|
||||||
|
{\tt ao\_deriv2\_x} =
|
||||||
|
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||||
|
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
@ -271,8 +273,10 @@ Providers
|
|||||||
|
|
||||||
Second derivative matrix elements in the |AO| basis.
|
Second derivative matrix elements in the |AO| basis.
|
||||||
|
|
||||||
:math:`{\tt ao\_deriv2\_x} =
|
.. math::
|
||||||
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
|
|
||||||
|
{\tt ao\_deriv2\_x} =
|
||||||
|
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||||
|
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
@ -310,8 +314,10 @@ Providers
|
|||||||
|
|
||||||
Second derivative matrix elements in the |AO| basis.
|
Second derivative matrix elements in the |AO| basis.
|
||||||
|
|
||||||
:math:`{\tt ao\_deriv2\_x} =
|
.. math::
|
||||||
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
|
|
||||||
|
{\tt ao\_deriv2\_x} =
|
||||||
|
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||||
|
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
@ -644,6 +650,7 @@ Providers
|
|||||||
|
|
||||||
:math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
|
:math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
|
||||||
|
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|
||||||
.. hlist::
|
.. hlist::
|
||||||
@ -1331,7 +1338,8 @@ Providers
|
|||||||
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
|
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:
|
||||||
|
|
||||||
$I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
$I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
||||||
|
|
||||||
@ -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)
|
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:
|
||||||
|
|
||||||
$I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
$I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
||||||
|
|
||||||
@ -1812,8 +1821,12 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
Computes the following integral :
|
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:
|
Calls:
|
||||||
|
|
||||||
|
|||||||
@ -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)
|
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 ::
|
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 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
|
||||||
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
|
* primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
|
||||||
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**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:
|
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)
|
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 ::
|
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)
|
$I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
|
||||||
|
|
||||||
|
between $( 0 ; 1)$
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -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 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:
|
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 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:
|
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 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:
|
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 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:
|
Called by:
|
||||||
|
|
||||||
@ -1027,7 +1027,8 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine that returns the explicit polynom in term of the "t"
|
subroutine that returns the explicit polynom in term of the "t"
|
||||||
variable of the following polynomw :
|
variable of the following polynomw :
|
||||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
|
||||||
|
$I_{x_1}(a_x,d_x,p,q) \, I_{x_1}(a_y,d_y,p,q) \ I_{x_1}(a_z,d_z,p,q)$
|
||||||
|
|
||||||
Called by:
|
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)
|
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:
|
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)
|
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 ::
|
Calculates 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)
|
$I_{x_1}(a_x+b_x,c_x+d_x,p,q) \, I_{x_1}(a_y+b_y,c_y+d_y,p,q) \, I_{x_1}(a_z+b_z,c_z+d_z,p,q)$
|
||||||
|
in $( 0 ; 1)$
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|
||||||
@ -1186,8 +1188,9 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
Returns the upper boundary of the degree of the polynomial involved in the
|
Returns the upper boundary of the degree of the polynomial involved in the
|
||||||
bielctronic integral :
|
two-electron 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)
|
|
||||||
|
$I_x(a_x,b_x,c_x,d_x) \, I_y(a_y,b_y,c_y,d_y) \, I_z(a_z,b_z,c_z,d_z)$
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: push_integrals:
|
.. c:function:: push_integrals:
|
||||||
|
|||||||
@ -10,21 +10,22 @@ aux_quantities
|
|||||||
|
|
||||||
|
|
||||||
This module contains some global variables (such as densities and energies)
|
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
|
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
|
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:
|
The main providers of that module are:
|
||||||
|
|
||||||
* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
|
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
|
||||||
one-body alpha and beta densities which are necessary read from the EZFIO
|
are the one-body alpha and beta densities which are necessary read from the
|
||||||
folder.
|
|EZFIO| directory.
|
||||||
|
|
||||||
|
|
||||||
Thanks to these providers you can use any density matrix that does not
|
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.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -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}`.
|
been selected, or when the |PT2| energy is below :math:`10^{-4}`.
|
||||||
|
|
||||||
The variational and |PT2| energies of the iterations are stored in the
|
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
|
.. c:var:: pt2_cw
|
||||||
|
|
||||||
|
|
||||||
@ -311,7 +262,6 @@ Providers
|
|||||||
* :c:data:`n_core_orb`
|
* :c:data:`n_core_orb`
|
||||||
* :c:data:`n_det_generators`
|
* :c:data:`n_det_generators`
|
||||||
* :c:data:`n_det_selectors`
|
* :c:data:`n_det_selectors`
|
||||||
* :c:data:`n_states`
|
|
||||||
* :c:data:`psi_det_sorted_gen`
|
* :c:data:`psi_det_sorted_gen`
|
||||||
|
|
||||||
|
|
||||||
@ -455,7 +405,6 @@ Providers
|
|||||||
* :c:data:`n_core_orb`
|
* :c:data:`n_core_orb`
|
||||||
* :c:data:`n_det_generators`
|
* :c:data:`n_det_generators`
|
||||||
* :c:data:`n_det_selectors`
|
* :c:data:`n_det_selectors`
|
||||||
* :c:data:`n_states`
|
|
||||||
* :c:data:`psi_det_sorted_gen`
|
* :c:data:`psi_det_sorted_gen`
|
||||||
|
|
||||||
|
|
||||||
@ -1164,6 +1113,54 @@ Subroutines / functions
|
|||||||
* :c:func:`run_slave_cipsi`
|
* :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:
|
.. c:function:: pt2_find_sample:
|
||||||
|
|
||||||
|
|
||||||
@ -1633,21 +1630,31 @@ Subroutines / functions
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
|
* :c:data:`pt2_stoch_istate`
|
||||||
|
* :c:data:`psi_det`
|
||||||
|
* :c:data:`zmq_state`
|
||||||
* :c:data:`psi_coef`
|
* :c:data:`psi_coef`
|
||||||
* :c:data:`mpi_rank`
|
* :c:data:`mpi_rank`
|
||||||
* :c:data:`zmq_state`
|
|
||||||
* :c:data:`state_average_weight`
|
|
||||||
* :c:data:`mpi_master`
|
* :c:data:`mpi_master`
|
||||||
* :c:data:`pt2_stoch_istate`
|
|
||||||
* :c:data:`n_states`
|
|
||||||
* :c:data:`n_det`
|
* :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:`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:`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:
|
Called by:
|
||||||
|
|
||||||
@ -1661,9 +1668,11 @@ Subroutines / functions
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
|
* :c:func:`check_mem`
|
||||||
* :c:func:`davidson_slave_tcp`
|
* :c:func:`davidson_slave_tcp`
|
||||||
* :c:func:`mpi_print`
|
* :c:func:`mpi_print`
|
||||||
* :c:func:`omp_set_nested`
|
* :c:func:`omp_set_nested`
|
||||||
|
* :c:func:`resident_memory`
|
||||||
* :c:func:`run_pt2_slave`
|
* :c:func:`run_pt2_slave`
|
||||||
* :c:func:`run_selection_slave`
|
* :c:func:`run_selection_slave`
|
||||||
* :c:func:`sleep`
|
* :c:func:`sleep`
|
||||||
@ -1832,13 +1841,12 @@ Subroutines / functions
|
|||||||
* :c:data:`n_states`
|
* :c:data:`n_states`
|
||||||
* :c:data:`n_det`
|
* :c:data:`n_det`
|
||||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
* :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:`n_det_selectors`
|
||||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||||
* :c:data:`psi_bilinear_matrix_values`
|
* :c:data:`psi_bilinear_matrix_values`
|
||||||
* :c:data:`n_int`
|
* :c:data:`n_int`
|
||||||
* :c:data:`psi_det_generators`
|
* :c:data:`psi_det_generators`
|
||||||
* :c:data:`psi_bilinear_matrix_values`
|
|
||||||
* :c:data:`psi_det_alpha_unique`
|
* :c:data:`psi_det_alpha_unique`
|
||||||
* :c:data:`psi_det_sorted`
|
* :c:data:`psi_det_sorted`
|
||||||
* :c:data:`psi_det_sorted`
|
* :c:data:`psi_det_sorted`
|
||||||
@ -1859,7 +1867,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
* :c:func:`apply_hole`
|
* :c:func:`apply_hole`
|
||||||
* :c:func:`bitstring_to_list_ab`
|
* :c:func:`bitstring_to_list_ab`
|
||||||
* :c:func:`check_mem`
|
|
||||||
* :c:func:`fill_buffer_double`
|
* :c:func:`fill_buffer_double`
|
||||||
* :c:func:`get_excitation_degree_spin`
|
* :c:func:`get_excitation_degree_spin`
|
||||||
* :c:func:`isort`
|
* :c:func:`isort`
|
||||||
@ -2103,14 +2110,15 @@ Subroutines / functions
|
|||||||
* :c:data:`pt2_stoch_istate`
|
* :c:data:`pt2_stoch_istate`
|
||||||
* :c:data:`psi_selectors`
|
* :c:data:`psi_selectors`
|
||||||
* :c:data:`psi_bilinear_matrix_values`
|
* :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_e0_denominator`
|
||||||
* :c:data:`pt2_n_teeth`
|
* :c:data:`pt2_n_teeth`
|
||||||
* :c:data:`psi_selectors_coef_transp`
|
* :c:data:`psi_selectors_coef_transp`
|
||||||
* :c:data:`n_det`
|
* :c:data:`n_det`
|
||||||
|
* :c:data:`mo_two_e_integrals_in_map`
|
||||||
* :c:data:`s2_eig`
|
* :c:data:`s2_eig`
|
||||||
* :c:data:`pt2_j`
|
* :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:`psi_bilinear_matrix_transp_values`
|
||||||
* :c:data:`state_average_weight`
|
* :c:data:`state_average_weight`
|
||||||
* :c:data:`mo_num`
|
* :c:data:`mo_num`
|
||||||
@ -2119,16 +2127,18 @@ Subroutines / functions
|
|||||||
* :c:data:`mo_one_e_integrals`
|
* :c:data:`mo_one_e_integrals`
|
||||||
* :c:data:`elec_alpha_num`
|
* :c:data:`elec_alpha_num`
|
||||||
* :c:data:`nproc`
|
* :c:data:`nproc`
|
||||||
|
* :c:data:`qp_max_mem`
|
||||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||||
* :c:data:`threshold_generators`
|
* :c:data:`threshold_generators`
|
||||||
* :c:data:`psi_det_beta_unique`
|
* :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:`psi_bilinear_matrix_transp_rows_loc`
|
||||||
* :c:data:`n_states`
|
* :c:data:`n_states`
|
||||||
* :c:data:`pt2_f`
|
* :c:data:`pt2_f`
|
||||||
* :c:data:`n_det_generators`
|
* :c:data:`n_det_generators`
|
||||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||||
* :c:data:`n_int`
|
* :c:data:`n_int`
|
||||||
|
* :c:data:`psi_det_hii`
|
||||||
* :c:data:`pt2_j`
|
* :c:data:`pt2_j`
|
||||||
* :c:data:`psi_det_sorted`
|
* :c:data:`psi_det_sorted`
|
||||||
* :c:data:`pt2_w`
|
* :c:data:`pt2_w`
|
||||||
|
|||||||
@ -8,34 +8,39 @@
|
|||||||
cis
|
cis
|
||||||
===
|
===
|
||||||
|
|
||||||
This module contains a CIS program.
|
This module contains a |CIS| program.
|
||||||
|
|
||||||
The user point of view
|
The user point of view
|
||||||
----------------------
|
----------------------
|
||||||
|
|
||||||
The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it.
|
The :ref:`cis` program performs the CI to obtain the ROHF reference + all
|
||||||
This program can be very useful to :
|
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:
|
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)
|
* The only generator determinant is the Hartree-Fock (single-reference method)
|
||||||
* All generated singly excited determinants are included in the wave function (no perturbative
|
* All generated singly excited determinants are included in the wave function (no perturbative
|
||||||
|
|||||||
@ -9,15 +9,22 @@ davidson
|
|||||||
========
|
========
|
||||||
|
|
||||||
Abstract module for Davidson's diagonalization.
|
Abstract module for Davidson's diagonalization.
|
||||||
It contains everything required for the Davidson algorithm, dressed or not. If
|
It contains everything required for the Davidson algorithm, dressed or
|
||||||
a dressing is used, the dressing column should be defined and the
|
not. If a dressing is used, the dressing column should be defined and
|
||||||
:ref:`davidson_dressed` module should be used. If no dressing is required,
|
the :ref:`module_davidson_dressed` module should be used. If no dressing
|
||||||
the :ref:`davidson` module should be used, and it has a default zero dressing vector.
|
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:
|
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`.
|
#. :c:data:`psi_energy` which is the expectation value over the wave
|
||||||
# `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`.
|
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
|
Number of micro-iterations before re-contracting
|
||||||
|
|
||||||
Default: 8
|
Default: 15
|
||||||
|
|
||||||
.. option:: state_following
|
.. option:: state_following
|
||||||
|
|
||||||
@ -585,7 +592,6 @@ Subroutines / functions
|
|||||||
* :c:data:`psi_det_beta_unique`
|
* :c:data:`psi_det_beta_unique`
|
||||||
* :c:data:`only_expected_s2`
|
* :c:data:`only_expected_s2`
|
||||||
* :c:data:`distributed_davidson`
|
* :c:data:`distributed_davidson`
|
||||||
* :c:data:`n_states`
|
|
||||||
* :c:data:`n_int`
|
* :c:data:`n_int`
|
||||||
|
|
||||||
Called by:
|
Called by:
|
||||||
@ -626,7 +632,6 @@ Subroutines / functions
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`n_states_diag`
|
|
||||||
* :c:data:`nthreads_davidson`
|
* :c:data:`nthreads_davidson`
|
||||||
|
|
||||||
|
|
||||||
@ -682,7 +687,6 @@ Subroutines / functions
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`n_states_diag`
|
|
||||||
* :c:data:`nthreads_davidson`
|
* :c:data:`nthreads_davidson`
|
||||||
|
|
||||||
|
|
||||||
@ -850,6 +854,7 @@ Subroutines / functions
|
|||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`psi_det_beta_unique`
|
* :c:data:`psi_det_beta_unique`
|
||||||
|
* :c:data:`mpi_rank`
|
||||||
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
||||||
* :c:data:`psi_det_alpha_unique`
|
* :c:data:`psi_det_alpha_unique`
|
||||||
* :c:data:`mpi_initialized`
|
* :c:data:`mpi_initialized`
|
||||||
@ -858,6 +863,7 @@ Subroutines / functions
|
|||||||
* :c:data:`psi_bilinear_matrix_values`
|
* :c:data:`psi_bilinear_matrix_values`
|
||||||
* :c:data:`nproc`
|
* :c:data:`nproc`
|
||||||
* :c:data:`ref_bitmask_energy`
|
* :c:data:`ref_bitmask_energy`
|
||||||
|
* :c:data:`n_states_diag`
|
||||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||||
|
|
||||||
Called by:
|
Called by:
|
||||||
@ -874,7 +880,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
* :c:func:`davidson_push_results`
|
* :c:func:`davidson_push_results`
|
||||||
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
||||||
* :c:func:`sleep`
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: diagonalize_ci:
|
.. c:function:: diagonalize_ci:
|
||||||
@ -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)
|
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
|
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)
|
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
|
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)
|
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
|
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)
|
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
|
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)
|
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
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
@ -1303,7 +1308,6 @@ Subroutines / functions
|
|||||||
* :c:data:`psi_bilinear_matrix_values`
|
* :c:data:`psi_bilinear_matrix_values`
|
||||||
* :c:data:`nproc`
|
* :c:data:`nproc`
|
||||||
* :c:data:`ref_bitmask_energy`
|
* :c:data:`ref_bitmask_energy`
|
||||||
* :c:data:`n_states_diag`
|
|
||||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||||
|
|
||||||
Called by:
|
Called by:
|
||||||
@ -1327,13 +1331,6 @@ Subroutines / functions
|
|||||||
* :c:func:`new_parallel_job`
|
* :c:func:`new_parallel_job`
|
||||||
* :c:func:`omp_set_nested`
|
* :c:func:`omp_set_nested`
|
||||||
|
|
||||||
Touches:
|
|
||||||
|
|
||||||
.. hlist::
|
|
||||||
:columns: 3
|
|
||||||
|
|
||||||
* :c:data:`n_states_diag`
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: h_s2_u_0_two_e_nstates_openmp:
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp:
|
||||||
|
|
||||||
@ -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)
|
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
|
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)
|
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
|
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)
|
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
|
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)
|
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
|
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)
|
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
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
@ -1692,7 +1689,6 @@ Subroutines / functions
|
|||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`n_states_diag`
|
* :c:data:`n_states_diag`
|
||||||
* :c:data:`n_states`
|
|
||||||
* :c:data:`distributed_davidson`
|
* :c:data:`distributed_davidson`
|
||||||
|
|
||||||
Called by:
|
Called by:
|
||||||
@ -1710,13 +1706,6 @@ Subroutines / functions
|
|||||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||||
* :c:func:`h_s2_u_0_nstates_zmq`
|
* :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:
|
.. c:function:: u_0_h_u_0_two_e:
|
||||||
|
|
||||||
|
|||||||
@ -9,12 +9,16 @@ density_for_dft
|
|||||||
===============
|
===============
|
||||||
|
|
||||||
|
|
||||||
This module defines the *provider* of the density used for the DFT related calculations.
|
This module defines the *provider* of the density used for the |DFT| related
|
||||||
This definition is done through the keyword :option:`density_for_dft density_for_dft`.
|
calculations. This definition is done through the keyword
|
||||||
The density can be:
|
: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``)
|
* `WFT`: the density is computed with a potentially multi determinant wave
|
||||||
* 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`
|
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`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -13,15 +13,15 @@ Contains everything for the computation of the Hamiltonian matrix elements in th
|
|||||||
The main providers for this module are:
|
The main providers for this module are:
|
||||||
|
|
||||||
* :option:`determinants n_states`: number of states to be computed
|
* :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|.
|
* :c:data:`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_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.
|
||||||
|
|
||||||
The main routines for this module are:
|
The main routines for this module are:
|
||||||
|
|
||||||
* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
|
* :c:func:`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.
|
* :c:func:`i_H_j_s2`: computes the Hamiltonian and (|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.
|
* :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.
|
||||||
* `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_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`.
|
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
|
.. 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
|
.. option:: bit_kind
|
||||||
|
|
||||||
(set in module :ref:`bitmask`)
|
(set in module :ref:`module_bitmask`)
|
||||||
|
|
||||||
|
|
||||||
.. option:: mo_label
|
.. option:: mo_label
|
||||||
|
|||||||
@ -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)
|
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
|
input:
|
||||||
output : dm_a = alpha density evaluated at r
|
|
||||||
: dm_b = beta density evaluated at r
|
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||||
: aos_array(i) = ao(i) evaluated at r
|
|
||||||
: grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
output:
|
||||||
: 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
|
* 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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -15,43 +15,52 @@ fci
|
|||||||
The user point of view
|
The user point of view
|
||||||
----------------------
|
----------------------
|
||||||
|
|
||||||
* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution,
|
* :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both
|
||||||
* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO|
|
the selection and the |PT2| contribution,
|
||||||
database.
|
|
||||||
|
* :ref:`pt2` computes the |PT2| contribution using the wave function stored in
|
||||||
|
the |EZFIO| database.
|
||||||
|
|
||||||
|
|
||||||
The main keywords/options for this module are:
|
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::
|
.. note::
|
||||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
For a multi-state calculation, it is recommended to start with :ref:`cis`
|
||||||
wave functions as a guess.
|
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::
|
* :option:`determinants s2_eig` : if |true|, systematically add all the
|
||||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
determinants needed to have a pure value of |S^2|. Also, if |true|, it
|
||||||
wave functions as a guess.
|
tracks only the states having the good :option:`determinants expected_s2`.
|
||||||
|
|
||||||
* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
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::
|
.. seealso::
|
||||||
|
|
||||||
The documentation of the :ref:`cipsi` module.
|
The documentation of the :ref:`module_cipsi` module.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -14,9 +14,9 @@ calculations (the spatial part of the |MOs| is common for alpha and beta
|
|||||||
spinorbitals).
|
spinorbitals).
|
||||||
|
|
||||||
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
|
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`.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -106,39 +106,6 @@ EZFIO parameters
|
|||||||
Providers
|
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
|
.. c:var:: h0_type
|
||||||
|
|
||||||
|
|
||||||
@ -253,6 +220,38 @@ Providers
|
|||||||
Subroutines / functions
|
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:
|
.. 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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
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)
|
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.
|
routine.
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|||||||
@ -9,5 +9,5 @@ selectors_cassd
|
|||||||
===============
|
===============
|
||||||
|
|
||||||
Selectors for |CAS-SD| calculations. The selectors are defined as first the
|
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.
|
||||||
|
|
||||||
|
|||||||
@ -855,8 +855,8 @@ Subroutines / functions
|
|||||||
* :c:func:`remove_duplicates_in_selection_buffer`
|
* :c:func:`remove_duplicates_in_selection_buffer`
|
||||||
* :c:func:`run_cipsi`
|
* :c:func:`run_cipsi`
|
||||||
* :c:func:`run_pt2_slave`
|
* :c:func:`run_pt2_slave`
|
||||||
|
* :c:func:`run_slave_main`
|
||||||
* :c:func:`run_stochastic_cipsi`
|
* :c:func:`run_stochastic_cipsi`
|
||||||
* :c:func:`select_singles_and_doubles`
|
|
||||||
* :c:func:`selection_collector`
|
* :c:func:`selection_collector`
|
||||||
* :c:func:`sort_selection_buffer`
|
* :c:func:`sort_selection_buffer`
|
||||||
* :c:func:`testteethbuilding`
|
* :c:func:`testteethbuilding`
|
||||||
@ -2651,6 +2651,7 @@ Subroutines / functions
|
|||||||
* :c:func:`check_mem`
|
* :c:func:`check_mem`
|
||||||
* :c:func:`davidson_diag_hjj_sjj`
|
* :c:func:`davidson_diag_hjj_sjj`
|
||||||
* :c:func:`print_memory_usage`
|
* :c:func:`print_memory_usage`
|
||||||
|
* :c:func:`run_slave_main`
|
||||||
* :c:func:`zmq_pt2`
|
* :c:func:`zmq_pt2`
|
||||||
|
|
||||||
Calls:
|
Calls:
|
||||||
|
|||||||
@ -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,
|
The name of a program should be the same as the name of the file. For example,
|
||||||
for the :ref:`fci` program, we have
|
for the :ref:`fci` program, we have
|
||||||
|
|
||||||
.. code-block:: fortan
|
.. code-block:: fortran
|
||||||
|
|
||||||
program fci
|
program fci
|
||||||
|
|
||||||
|
|||||||
@ -8,7 +8,7 @@ EZFIO.cfg
|
|||||||
|
|
||||||
The simplest way to add control parameters in the |EZFIO| directory is to create a
|
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
|
: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]
|
[max_dim_diis]
|
||||||
type: integer
|
type: integer
|
||||||
@ -92,7 +92,7 @@ Optional
|
|||||||
|
|
||||||
It is possible to directly add to the current module |EZFIO| configuration
|
It is possible to directly add to the current module |EZFIO| configuration
|
||||||
files, named with the ``.ezfio_config`` suffix. An example is in the
|
files, named with the ``.ezfio_config`` suffix. An example is in the
|
||||||
:ref:`bitmask` module.
|
:ref:`module_bitmask` module.
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
|
|||||||
@ -226,7 +226,6 @@ Index of Providers
|
|||||||
* :c:data:`ezfio_work_dir`
|
* :c:data:`ezfio_work_dir`
|
||||||
* :c:data:`fact_inv`
|
* :c:data:`fact_inv`
|
||||||
* :c:data:`file_lock`
|
* :c:data:`file_lock`
|
||||||
* :c:data:`fill_h_apply_buffer_selection`
|
|
||||||
* :c:data:`final_grid_points`
|
* :c:data:`final_grid_points`
|
||||||
* :c:data:`final_weight_at_r`
|
* :c:data:`final_weight_at_r`
|
||||||
* :c:data:`final_weight_at_r_vector`
|
* :c:data:`final_weight_at_r_vector`
|
||||||
@ -606,7 +605,6 @@ Index of Providers
|
|||||||
* :c:data:`psi_selectors_coef_transp`
|
* :c:data:`psi_selectors_coef_transp`
|
||||||
* :c:data:`psi_selectors_diag_h_mat`
|
* :c:data:`psi_selectors_diag_h_mat`
|
||||||
* :c:data:`psi_selectors_size`
|
* :c:data:`psi_selectors_size`
|
||||||
* :c:data:`pt2_collector`
|
|
||||||
* :c:data:`pt2_cw`
|
* :c:data:`pt2_cw`
|
||||||
* :c:data:`pt2_e0_denominator`
|
* :c:data:`pt2_e0_denominator`
|
||||||
* :c:data:`pt2_f`
|
* :c:data:`pt2_f`
|
||||||
@ -907,6 +905,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`fcidump`
|
* :c:func:`fcidump`
|
||||||
* :c:func:`fill_buffer_double`
|
* :c:func:`fill_buffer_double`
|
||||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||||
|
* :c:func:`fill_h_apply_buffer_selection`
|
||||||
* :c:func:`filter_connected`
|
* :c:func:`filter_connected`
|
||||||
* :c:func:`filter_connected_i_h_psi0`
|
* :c:func:`filter_connected_i_h_psi0`
|
||||||
* :c:func:`filter_not_connected`
|
* :c:func:`filter_not_connected`
|
||||||
@ -1198,6 +1197,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`provide_all_mo_integrals_erf`
|
* :c:func:`provide_all_mo_integrals_erf`
|
||||||
* :c:func:`provide_everything`
|
* :c:func:`provide_everything`
|
||||||
* :c:func:`pt2`
|
* :c:func:`pt2`
|
||||||
|
* :c:func:`pt2_collector`
|
||||||
* :c:func:`pt2_dummy`
|
* :c:func:`pt2_dummy`
|
||||||
* :c:func:`pt2_epstein_nesbet`
|
* :c:func:`pt2_epstein_nesbet`
|
||||||
* :c:func:`pt2_epstein_nesbet_2x2`
|
* :c:func:`pt2_epstein_nesbet_2x2`
|
||||||
|
|||||||
@ -20,25 +20,22 @@ cis
|
|||||||
This program can be useful in many cases:
|
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`
|
To be sure to have the lowest |SCF| solution, perform an :ref:`scf`
|
||||||
(see the :ref:`hartree_fock` module), then a :ref:`cis`, save
|
(see the :ref:`module_hartree_fock` module), then a :ref:`cis`, save the
|
||||||
the natural orbitals (see :ref:`save_natorb`) and re-run an
|
natural orbitals (see :ref:`save_natorb`) and re-run an :ref:`scf`
|
||||||
:ref:`scf` optimization from this |MO| guess.
|
optimization from this |MO| guess.
|
||||||
|
|
||||||
|
|
||||||
Excited states calculations
|
2. Excited states calculations
|
||||||
---------------------------
|
|
||||||
|
|
||||||
The lowest excited states are much likely to be dominated by
|
The lowest excited states are much likely to be dominated by
|
||||||
single-excitations. Therefore, running a :ref:`cis` will save
|
single-excitations. Therefore, running a :ref:`cis` will save the
|
||||||
the `n_states` lowest states within the |CIS| space in the |EZFIO|
|
`n_states` lowest states within the |CIS| space in the |EZFIO|
|
||||||
directory, which can afterwards be used as guess wave functions for
|
directory, which can afterwards be used as guess wave functions for
|
||||||
a further multi-state |FCI| calculation if :option:`determinants read_wf`
|
a further multi-state |FCI| calculation if :option:`determinants
|
||||||
is set to |true| before running the :ref:`fci`
|
read_wf` is set to |true| before running the :ref:`fci` executable.
|
||||||
executable.
|
|
||||||
|
|
||||||
|
|
||||||
If :option:`determinants s2_eig` is set to |true|, the |CIS|
|
If :option:`determinants s2_eig` is set to |true|, the |CIS|
|
||||||
|
|||||||
@ -19,7 +19,7 @@ cisd
|
|||||||
|
|
||||||
This program can be useful in many cases:
|
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
|
orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
|
||||||
solution,
|
solution,
|
||||||
do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
|
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.
|
be dominanted by single- or double-excitations.
|
||||||
Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
|
Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
|
||||||
the CISD space
|
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
|
for a further multi-state fci calculation if you specify "read_wf" = True
|
||||||
before running the fci executable (see :option:`determinants read_wf`).
|
before running the fci executable (see :option:`determinants read_wf`).
|
||||||
Also, if you specify "s2_eig" = True, the cisd will only retain states
|
Also, if you specify "s2_eig" = True, the cisd will only retain states
|
||||||
@ -51,6 +51,7 @@ cisd
|
|||||||
|
|
||||||
* "del" orbitals which will be never occupied
|
* "del" orbitals which will be never occupied
|
||||||
|
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|
||||||
.. hlist::
|
.. hlist::
|
||||||
|
|||||||
@ -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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -21,7 +21,7 @@ fci
|
|||||||
conditions:
|
conditions:
|
||||||
|
|
||||||
* number of Slater determinants > :option:`determinants n_det_max`
|
* 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:
|
The following other options can be of interest:
|
||||||
|
|
||||||
@ -38,7 +38,7 @@ fci
|
|||||||
:option:`determinants expected_s2`.
|
:option:`determinants expected_s2`.
|
||||||
|
|
||||||
For excited states calculations, it is recommended to start with
|
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`
|
a restricted set of |MOs|, and to set :option:`determinants s2_eig`
|
||||||
to |true|.
|
to |true|.
|
||||||
|
|
||||||
|
|||||||
@ -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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -9,7 +9,7 @@ molden
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
Produce a Molden file
|
Produces a Molden file
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -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 an average of the density
|
||||||
If this is a multi-state calculation, the density matrix that produces the natural orbitals
|
matrices of each state with the corresponding
|
||||||
|
:option:`determinants state_average_weight`
|
||||||
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).
|
|
||||||
|
|
||||||
Needs:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -9,12 +9,16 @@ save_one_e_dm
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
programs that computes the one body density on the mo basis for alpha and beta electrons
|
Program that computes the one body density on the |MO| basis
|
||||||
from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
|
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.
|
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
|
||||||
This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
|
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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -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:
|
Needs:
|
||||||
|
|
||||||
|
|||||||
@ -15,7 +15,7 @@ A few interfaces to external codes are available.
|
|||||||
|qp| -> \*
|
|qp| -> \*
|
||||||
----------
|
----------
|
||||||
|
|
||||||
`Molden`_
|
`Molden <http://cheminf.cmbi.ru.nl/molden>`_
|
||||||
3D plots of Molecular Orbitals
|
3D plots of Molecular Orbitals
|
||||||
|
|
||||||
FCIDUMP
|
FCIDUMP
|
||||||
|
|||||||
@ -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`
|
This program will, by default, print out the first :math:`10^4`
|
||||||
determinants whatever the size of the wave function stored in the
|
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`
|
determinants, just change the :option:`determinants n_det_print_wf`
|
||||||
keyword using the :ref:`qp_edit` tool.
|
keyword using the :ref:`qp_edit` tool.
|
||||||
|
|
||||||
|
|||||||
32
docs/source/users_guide/qp_reset.rst
Normal file
32
docs/source/users_guide/qp_reset.rst
Normal 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.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -95,7 +95,7 @@ Running programs
|
|||||||
|
|
||||||
qp (run|srun|mpirun) [options] <program>
|
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.
|
|EZFIO| directory.
|
||||||
|
|
||||||
.. option:: stop
|
.. option:: stop
|
||||||
|
|||||||
@ -74,7 +74,8 @@ The expected energy is ``-92.827856698`` au.
|
|||||||
|
|
||||||
.. seealso::
|
.. 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
|
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
|
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::
|
.. 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.
|
||||||
|
|
||||||
|
|
||||||
---------------------------
|
---------------------------
|
||||||
|
|||||||
23
man/cis.1
23
man/cis.1
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
cis \- | Quantum Package >
|
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)
|
eigenstates of that CI matrix. (see \fBdeterminants n_states\fP)
|
||||||
.sp
|
.sp
|
||||||
This program can be useful in many cases:
|
This program can be useful in many cases:
|
||||||
|
.INDENT 0.0
|
||||||
|
.IP 1. 3
|
||||||
|
Ground state calculation
|
||||||
.sp
|
.sp
|
||||||
To be sure to have the lowest SCF solution, perform an scf
|
To be sure to have the lowest SCF solution, perform an scf
|
||||||
(see the hartree_fock module), then a \fI\%cis\fP, save
|
(see the module_hartree_fock module), then a \fI\%cis\fP, save the
|
||||||
the natural orbitals (see save_natorb) and re\-run an
|
natural orbitals (see save_natorb) and re\-run an scf
|
||||||
scf optimization from this MO guess.
|
optimization from this MO guess.
|
||||||
|
.IP 2. 3
|
||||||
|
Excited states calculations
|
||||||
.sp
|
.sp
|
||||||
The lowest excited states are much likely to be dominated by
|
The lowest excited states are much likely to be dominated by
|
||||||
single\-excitations. Therefore, running a \fI\%cis\fP will save
|
single\-excitations. Therefore, running a \fI\%cis\fP will save the
|
||||||
the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP
|
\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
|
directory, which can afterwards be used as guess wave functions for
|
||||||
a further multi\-state FCI calculation if \fBdeterminants read_wf\fP
|
a further multi\-state FCI calculation if \fBdeterminants
|
||||||
is set to \fBtrue\fP before running the fci
|
read_wf\fP is set to \fBtrue\fP before running the fci executable.
|
||||||
executable.
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS
|
If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS
|
||||||
will only retain states having the expected \ewidehat{S^2} value (see
|
will only retain states having the expected \ewidehat{S^2} value (see
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
cisd \- | Quantum Package >
|
cisd \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -43,17 +43,17 @@ matrix (see \fBdeterminants n_states\fP).
|
|||||||
This program can be useful in many cases:
|
This program can be useful in many cases:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.IP \(bu 2
|
.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
|
orbitals (see \fBsave_natorb()\fP) and then \fBscf()\fP optimization, you are not sure to have the lowest scf
|
||||||
solution,
|
solution,
|
||||||
do the same strategy with the \fBcisd()\fP executable instead of the \fBcis()\fP\ exectuable to generate the natural
|
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\&.
|
orbitals as a guess for the \fBscf()\fP\&.
|
||||||
.IP \(bu 2
|
.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.
|
be dominanted by single\- or double\-excitations.
|
||||||
Therefore, running a \fBcisd()\fP will save the “n_states” lowest states within
|
Therefore, running a \fBcisd()\fP will save the “n_states” lowest states within
|
||||||
the CISD space
|
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
|
for a further multi\-state fci calculation if you specify “read_wf” = True
|
||||||
before running the fci executable (see \fBdeterminants read_wf\fP).
|
before running the fci executable (see \fBdeterminants read_wf\fP).
|
||||||
Also, if you specify “s2_eig” = True, the cisd will only retain states
|
Also, if you specify “s2_eig” = True, the cisd will only retain states
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
configure \- | Quantum Package >
|
configure \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
diagonalize_h \- | Quantum Package >
|
diagonalize_h \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,11 +32,13 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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
|
.sp
|
||||||
If \fBdeterminants s2_eig\fP = True, it will retain only states
|
If \fBdeterminants s2_eig\fP = \fBtrue\fP, it will retain only states
|
||||||
.sp
|
which correspond to the desired value of
|
||||||
which corresponds to the desired value of \fBdeterminants expected_s2\fP\&.
|
\fBdeterminants expected_s2\fP\&.
|
||||||
.sp
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
excited_states \- | Quantum Package >
|
excited_states \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
fci \- | Quantum Package >
|
fci \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -46,7 +46,7 @@ conditions:
|
|||||||
.IP \(bu 2
|
.IP \(bu 2
|
||||||
number of Slater determinants > \fBdeterminants n_det_max\fP
|
number of Slater determinants > \fBdeterminants n_det_max\fP
|
||||||
.IP \(bu 2
|
.IP \(bu 2
|
||||||
PT2 < \fBperturbation pt2_max\fP
|
abs(PT2) less than \fBperturbation pt2_max\fP
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
The following other options can be of interest:
|
The following other options can be of interest:
|
||||||
@ -66,7 +66,7 @@ function with an \ewidehat{S^2} value corresponding to
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
For excited states calculations, it is recommended to start with
|
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
|
a restricted set of MOs, and to set \fBdeterminants s2_eig\fP
|
||||||
to \fBtrue\fP\&.
|
to \fBtrue\fP\&.
|
||||||
.sp
|
.sp
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
fcidump \- | Quantum Package >
|
fcidump \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,18 +32,22 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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
|
.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
|
.sp
|
||||||
The fcidump program supports 3 types of MO_class :
|
The \fI\%fcidump\fP program supports 3 types of MO classes :
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.IP \(bu 2
|
.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
|
.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
|
.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
|
.UNINDENT
|
||||||
.sp
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
four_idx_transform \- | Quantum Package >
|
four_idx_transform \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,11 +32,14 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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
|
.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
|
.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
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
interfaces \- | Quantum Package >
|
interfaces \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
ks_scf \- | Quantum Package >
|
ks_scf \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
molden \- | Quantum Package >
|
molden \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,7 +32,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
Produce a Molden file
|
Produces a Molden file
|
||||||
.sp
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
natural_orbitals \- | Quantum Package >
|
natural_orbitals \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
plugins \- | Quantum Package >
|
plugins \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
print_e_conv \- | Quantum Package >
|
print_e_conv \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
print_wf \- | Quantum Package >
|
print_wf \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,13 +32,15 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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
|
.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
|
.sp
|
||||||
and a first\-order perturbative analysis of the wave function.
|
If the wave function strongly deviates from the first\-order analysis,
|
||||||
.sp
|
something funny is going on :)
|
||||||
If the wave function strongly deviates from the first\-order analysis, something funny is going on :)
|
|
||||||
.sp
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
printing \- | Quantum Package >
|
printing \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -74,7 +74,7 @@ qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
|
|||||||
.sp
|
.sp
|
||||||
This program will, by default, print out the first 10^4
|
This program will, by default, print out the first 10^4
|
||||||
determinants whatever the size of the wave function stored in the
|
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
|
determinants, just change the \fBdeterminants n_det_print_wf\fP
|
||||||
keyword using the qp_edit tool.
|
keyword using the qp_edit tool.
|
||||||
.sp
|
.sp
|
||||||
|
|||||||
16
man/pt2.1
16
man/pt2.1
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
pt2 \- | Quantum Package >
|
pt2 \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,13 +32,17 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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
|
.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
|
.sp
|
||||||
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
|
||||||
.sp
|
\fBperturbation pt2_relative_error\fP which is the relative
|
||||||
error on the PT2 to reach before stopping the stochastic sampling. (see \fBperturbation pt2_relative_error\fP)
|
stochastic error on the PT2 to reach before stopping the
|
||||||
|
sampling.
|
||||||
.sp
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_create_ezfio_from_xyz \- | Quantum Package >
|
qp_create_ezfio_from_xyz \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_edit \- | Quantum Package >
|
qp_edit \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_export_as_tgz \- | Quantum Package >
|
qp_export_as_tgz \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_plugins \- | Quantum Package >
|
qp_plugins \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
66
man/qp_reset.1
Normal file
66
man/qp_reset.1
Normal file
@ -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.
|
||||||
|
.
|
||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_run \- | Quantum Package >
|
qp_run \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_set_frozen_core \- | Quantum Package >
|
qp_set_frozen_core \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_set_mo_class \- | Quantum Package >
|
qp_set_mo_class \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_stop \- | Quantum Package >
|
qp_stop \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qp_update \- | Quantum Package >
|
qp_update \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
qpsh \- | Quantum Package >
|
qpsh \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -153,7 +153,7 @@ qp (run|srun|mpirun) [options] <program>
|
|||||||
.UNINDENT
|
.UNINDENT
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.sp
|
.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.
|
\fI\%EZFIO\fP directory.
|
||||||
.UNINDENT
|
.UNINDENT
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
rs_ks_scf \- | Quantum Package >
|
rs_ks_scf \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
save_natorb \- | Quantum Package >
|
save_natorb \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,15 +32,16 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
Save natural MOs into the EZFIO
|
Save natural MOs into the \fI\%EZFIO\fP\&.
|
||||||
.sp
|
.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
|
.sp
|
||||||
extracts the corresponding natural orbitals and set them as the new MOs
|
If this is a multi\-state calculation, the density matrix that produces
|
||||||
.sp
|
the natural orbitals is obtained from an average of the density
|
||||||
If this is a multi\-state calculation, the density matrix that produces the natural orbitals
|
matrices of each state with the corresponding
|
||||||
.sp
|
\fBdeterminants state_average_weight\fP
|
||||||
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).
|
|
||||||
.sp
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
save_one_e_dm \- | Quantum Package >
|
save_one_e_dm \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,12 +32,16 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
programs that computes the one body density on the mo basis for alpha and beta electrons
|
Program that computes the one body density on the MO basis
|
||||||
from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
|
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
|
.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.
|
Then, the global variable \fBaux_quantities data_one_e_dm_alpha_mo\fP
|
||||||
.sp
|
and \fBaux_quantities data_one_e_dm_beta_mo\fP will automatically
|
||||||
This can be used to perform damping on the density in RS\-DFT calculation (see the density_for_dft module).
|
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
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
save_ortho_mos \- | Quantum Package >
|
save_ortho_mos \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
scf \- | Quantum Package >
|
scf \- | Quantum Package >
|
||||||
.
|
.
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
.\" Man page generated from reStructuredText.
|
.\" 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
|
.SH NAME
|
||||||
write_integrals_erf \- | Quantum Package >
|
write_integrals_erf \- | Quantum Package >
|
||||||
.
|
.
|
||||||
@ -32,7 +32,8 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|||||||
..
|
..
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
.INDENT 3.5
|
.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
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|||||||
@ -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}
|
{\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
|
.. warning::
|
||||||
this normalization factor.
|
|
||||||
|
`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 |AOs| are also sorted by increasing exponent to accelerate the calculation of
|
||||||
the two electron integrals.
|
the two electron integrals.
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
double precision function ao_value(i,r)
|
double precision function ao_value(i,r)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
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
|
END_DOC
|
||||||
double precision, intent(in) :: r(3)
|
double precision, intent(in) :: r(3)
|
||||||
integer, intent(in) :: i
|
integer, intent(in) :: i
|
||||||
@ -35,7 +35,8 @@ end
|
|||||||
double precision function primitive_value(i,j,r)
|
double precision function primitive_value(i,j,r)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
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
|
END_DOC
|
||||||
double precision, intent(in) :: r(3)
|
double precision, intent(in) :: r(3)
|
||||||
integer, intent(in) :: i,j
|
integer, intent(in) :: i,j
|
||||||
@ -68,7 +69,7 @@ end
|
|||||||
subroutine give_all_aos_at_r_old(r,aos_array)
|
subroutine give_all_aos_at_r_old(r,aos_array)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_dOC
|
BEGIN_dOC
|
||||||
! gives the values of aos at a given point r
|
! Gives the values of |AOs| at a given point $\textbf{r}$
|
||||||
END_DOC
|
END_DOC
|
||||||
double precision, intent(in) :: r(3)
|
double precision, intent(in) :: r(3)
|
||||||
double precision, intent(out) :: aos_array(ao_num)
|
double precision, intent(out) :: aos_array(ao_num)
|
||||||
@ -84,7 +85,8 @@ subroutine give_all_aos_at_r(r,aos_array)
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_dOC
|
BEGIN_dOC
|
||||||
! input : r == r(1) = x and so on
|
! input : r == r(1) = x and so on
|
||||||
! aos_array(i) = aos(i) evaluated in r
|
!
|
||||||
|
! output : aos_array(i) = aos(i) evaluated in $\textbf{r}$
|
||||||
END_DOC
|
END_DOC
|
||||||
double precision, intent(in) :: r(3)
|
double precision, intent(in) :: r(3)
|
||||||
double precision, intent(out) :: aos_array(ao_num)
|
double precision, intent(out) :: aos_array(ao_num)
|
||||||
@ -122,8 +124,12 @@ subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
! 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
|
! 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
|
END_DOC
|
||||||
double precision, intent(in) :: r(3)
|
double precision, intent(in) :: r(3)
|
||||||
double precision, intent(out) :: aos_array(ao_num)
|
double precision, intent(out) :: aos_array(ao_num)
|
||||||
@ -188,8 +194,11 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
|
|||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
! 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
|
! 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
|
END_DOC
|
||||||
double precision, intent(in) :: r(3)
|
double precision, intent(in) :: r(3)
|
||||||
double precision, intent(out) :: aos_array(ao_num)
|
double precision, intent(out) :: aos_array(ao_num)
|
||||||
|
|||||||
@ -5,8 +5,10 @@
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Second derivative matrix elements in the |AO| basis.
|
! Second derivative matrix elements in the |AO| basis.
|
||||||
!
|
!
|
||||||
! :math:`{\tt ao\_deriv2\_x} =
|
! .. math::
|
||||||
! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle`
|
!
|
||||||
|
! {\tt ao\_deriv2\_x} =
|
||||||
|
! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||||
!
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,n,l
|
integer :: i,j,n,l
|
||||||
@ -122,7 +124,8 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals, (ao_num,ao_num)]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Kinetic energy integrals in the |AO| basis.
|
! 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
|
END_DOC
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
|
|
||||||
|
|||||||
@ -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)
|
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
|
BEGIN_DOC
|
||||||
! Computes the following integral :
|
! 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
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
@ -126,7 +130,8 @@ end
|
|||||||
subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,&
|
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)
|
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
|
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:
|
||||||
!
|
!
|
||||||
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
||||||
END_DOC
|
END_DOC
|
||||||
@ -244,7 +249,8 @@ end
|
|||||||
subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,&
|
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)
|
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
|
||||||
BEGIN_DOC
|
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:
|
||||||
!
|
!
|
||||||
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
|
||||||
END_DOC
|
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 :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2
|
||||||
double precision :: p,P_center(3),rho,p_inv,p_inv_2
|
double precision :: p,P_center(3),rho,p_inv,p_inv_2
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
!COMPTEUR irp_rdtsc1 = irp_rdtsc()
|
|
||||||
ASSERT (n_pt_in > 1)
|
ASSERT (n_pt_in > 1)
|
||||||
p = alpha+beta
|
p = alpha+beta
|
||||||
p_inv = 1.d0/p
|
p_inv = 1.d0/p
|
||||||
|
|||||||
@ -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)
|
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
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::
|
! 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 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
|
||||||
! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
|
! * primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
|
||||||
! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**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
|
END_DOC
|
||||||
double precision, intent(in) :: delta,gama,alpha,beta
|
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
|
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)
|
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
|
BEGIN_DOC
|
||||||
! calculate the integral of the polynom ::
|
! 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)
|
! $I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
|
||||||
|
!
|
||||||
|
! between $( 0 ; 1)$
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -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)
|
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
|
BEGIN_DOC
|
||||||
! calculate the integral of the polynom ::
|
! Calculates 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)
|
! $I_{x_1}(a_x+b_x,c_x+d_x,p,q) \, I_{x_1}(a_y+b_y,c_y+d_y,p,q) \, I_{x_1}(a_z+b_z,c_z+d_z,p,q)$
|
||||||
|
! in $( 0 ; 1)$
|
||||||
END_DOC
|
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
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Returns the upper boundary of the degree of the polynomial involved in the
|
! Returns the upper boundary of the degree of the polynomial involved in the
|
||||||
! bielctronic integral :
|
! two-electron 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)
|
!
|
||||||
|
! $I_x(a_x,b_x,c_x,d_x) \, I_y(a_y,b_y,c_y,d_y) \, I_z(a_z,b_z,c_z,d_z)$
|
||||||
END_DOC
|
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
|
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 )
|
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
|
BEGIN_DOC
|
||||||
! subroutine that returns the explicit polynom in term of the "t"
|
! subroutine that returns the explicit polynom in term of the "t"
|
||||||
! variable of the following polynomw :
|
! variable of the following polynomw :
|
||||||
! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
!
|
||||||
|
! $I_{x_1}(a_x,d_x,p,q) \, I_{x_1}(a_y,d_y,p,q) \ I_{x_1}(a_z,d_z,p,q)$
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: n_pt_in
|
integer, intent(in) :: n_pt_in
|
||||||
integer,intent(out) :: n_pt_out
|
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)
|
subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the two-electron integral
|
! Recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
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)
|
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
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the two-electron integral
|
! Recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
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)
|
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
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the two-electron integral
|
! Recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
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)
|
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
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the two-electron integral
|
! Recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
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)
|
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the two-electron integral
|
! Recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: dim
|
integer , intent(in) :: dim
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
|
|||||||
@ -4,18 +4,19 @@ aux_quantities
|
|||||||
|
|
||||||
|
|
||||||
This module contains some global variables (such as densities and energies)
|
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
|
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
|
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:
|
The main providers of that module are:
|
||||||
|
|
||||||
* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
|
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
|
||||||
one-body alpha and beta densities which are necessary read from the EZFIO
|
are the one-body alpha and beta densities which are necessary read from the
|
||||||
folder.
|
|EZFIO| directory.
|
||||||
|
|
||||||
|
|
||||||
Thanks to these providers you can use any density matrix that does not
|
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.
|
||||||
|
|
||||||
|
|||||||
@ -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}`.
|
been selected, or when the |PT2| energy is below :math:`10^{-4}`.
|
||||||
|
|
||||||
The variational and |PT2| energies of the iterations are stored in the
|
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.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -330,8 +330,7 @@ subroutine pt2_slave_inproc(i)
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
|
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm, b, N_)
|
||||||
variance, norm, b, N_)
|
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
use selection_types
|
use selection_types
|
||||||
use bitmasks
|
use bitmasks
|
||||||
|
|||||||
@ -2,34 +2,39 @@
|
|||||||
cis
|
cis
|
||||||
===
|
===
|
||||||
|
|
||||||
This module contains a CIS program.
|
This module contains a |CIS| program.
|
||||||
|
|
||||||
The user point of view
|
The user point of view
|
||||||
----------------------
|
----------------------
|
||||||
|
|
||||||
The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it.
|
The :ref:`cis` program performs the CI to obtain the ROHF reference + all
|
||||||
This program can be very useful to :
|
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:
|
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)
|
* The only generator determinant is the Hartree-Fock (single-reference method)
|
||||||
* All generated singly excited determinants are included in the wave function (no perturbative
|
* All generated singly excited determinants are included in the wave function (no perturbative
|
||||||
|
|||||||
@ -12,25 +12,22 @@ program cis
|
|||||||
! This program can be useful in many cases:
|
! 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`
|
! To be sure to have the lowest |SCF| solution, perform an :ref:`scf`
|
||||||
! (see the :ref:`hartree_fock` module), then a :ref:`cis`, save
|
! (see the :ref:`module_hartree_fock` module), then a :ref:`cis`, save the
|
||||||
! the natural orbitals (see :ref:`save_natorb`) and re-run an
|
! natural orbitals (see :ref:`save_natorb`) and re-run an :ref:`scf`
|
||||||
! :ref:`scf` optimization from this |MO| guess.
|
! optimization from this |MO| guess.
|
||||||
!
|
!
|
||||||
!
|
!
|
||||||
! Excited states calculations
|
! 2. Excited states calculations
|
||||||
! ---------------------------
|
|
||||||
!
|
!
|
||||||
! The lowest excited states are much likely to be dominated by
|
! The lowest excited states are much likely to be dominated by
|
||||||
! single-excitations. Therefore, running a :ref:`cis` will save
|
! single-excitations. Therefore, running a :ref:`cis` will save the
|
||||||
! the `n_states` lowest states within the |CIS| space in the |EZFIO|
|
! `n_states` lowest states within the |CIS| space in the |EZFIO|
|
||||||
! directory, which can afterwards be used as guess wave functions for
|
! directory, which can afterwards be used as guess wave functions for
|
||||||
! a further multi-state |FCI| calculation if :option:`determinants read_wf`
|
! a further multi-state |FCI| calculation if :option:`determinants
|
||||||
! is set to |true| before running the :ref:`fci`
|
! read_wf` is set to |true| before running the :ref:`fci` executable.
|
||||||
! executable.
|
|
||||||
!
|
!
|
||||||
!
|
!
|
||||||
! If :option:`determinants s2_eig` is set to |true|, the |CIS|
|
! If :option:`determinants s2_eig` is set to |true|, the |CIS|
|
||||||
|
|||||||
@ -11,7 +11,7 @@ program cisd
|
|||||||
!
|
!
|
||||||
! This program can be useful in many cases:
|
! 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
|
! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
|
||||||
! solution,
|
! solution,
|
||||||
! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
|
! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
|
||||||
@ -19,11 +19,11 @@ program 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.
|
! be dominanted by single- or double-excitations.
|
||||||
! Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
|
! Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
|
||||||
! the CISD space
|
! 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
|
! for a further multi-state fci calculation if you specify "read_wf" = True
|
||||||
! before running the fci executable (see :option:`determinants read_wf`).
|
! before running the fci executable (see :option:`determinants read_wf`).
|
||||||
! Also, if you specify "s2_eig" = True, the cisd will only retain states
|
! Also, if you specify "s2_eig" = True, the cisd will only retain states
|
||||||
|
|||||||
@ -3,12 +3,19 @@ davidson
|
|||||||
========
|
========
|
||||||
|
|
||||||
Abstract module for Davidson's diagonalization.
|
Abstract module for Davidson's diagonalization.
|
||||||
It contains everything required for the Davidson algorithm, dressed or not. If
|
It contains everything required for the Davidson algorithm, dressed or
|
||||||
a dressing is used, the dressing column should be defined and the
|
not. If a dressing is used, the dressing column should be defined and
|
||||||
:ref:`davidson_dressed` module should be used. If no dressing is required,
|
the :ref:`module_davidson_dressed` module should be used. If no dressing
|
||||||
the :ref:`davidson` module should be used, and it has a default zero dressing vector.
|
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:
|
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`.
|
#. :c:data:`psi_energy` which is the expectation value over the wave
|
||||||
# `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`.
|
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`.
|
||||||
|
|||||||
@ -51,6 +51,12 @@ subroutine davidson_run_slave(thread,iproc)
|
|||||||
doexit=1
|
doexit=1
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
doexit = receive
|
||||||
|
IRP_ENDIF
|
||||||
|
if (doexit>0) then
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
IRP_IF MPI
|
IRP_IF MPI
|
||||||
include 'mpif.h'
|
include 'mpif.h'
|
||||||
|
|||||||
@ -165,7 +165,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
|
|||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! 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
|
! Default should be 1,N_det,0,1
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|||||||
@ -99,7 +99,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart
|
|||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! 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
|
! Default should be 1,N_det,0,1
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|||||||
@ -3,10 +3,14 @@ density_for_dft
|
|||||||
===============
|
===============
|
||||||
|
|
||||||
|
|
||||||
This module defines the *provider* of the density used for the DFT related calculations.
|
This module defines the *provider* of the density used for the |DFT| related
|
||||||
This definition is done through the keyword :option:`density_for_dft density_for_dft`.
|
calculations. This definition is done through the keyword
|
||||||
The density can be:
|
: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``)
|
* `WFT`: the density is computed with a potentially multi determinant wave
|
||||||
* 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`
|
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`
|
||||||
|
|
||||||
|
|||||||
@ -48,12 +48,12 @@ default: 0.99
|
|||||||
|
|
||||||
[n_int]
|
[n_int]
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
doc: Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
|
doc: Number of integers required to represent bitstrings (set in module :ref:`module_bitmask`)
|
||||||
type: N_int_number
|
type: N_int_number
|
||||||
|
|
||||||
[bit_kind]
|
[bit_kind]
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
doc: (set in module :ref:`bitmask`)
|
doc: (set in module :ref:`module_bitmask`)
|
||||||
type: Bit_kind
|
type: Bit_kind
|
||||||
|
|
||||||
[mo_label]
|
[mo_label]
|
||||||
|
|||||||
@ -7,15 +7,15 @@ Contains everything for the computation of the Hamiltonian matrix elements in th
|
|||||||
The main providers for this module are:
|
The main providers for this module are:
|
||||||
|
|
||||||
* :option:`determinants n_states`: number of states to be computed
|
* :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|.
|
* :c:data:`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_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.
|
||||||
|
|
||||||
The main routines for this module are:
|
The main routines for this module are:
|
||||||
|
|
||||||
* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
|
* :c:func:`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.
|
* :c:func:`i_H_j_s2`: computes the Hamiltonian and (|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.
|
* :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.
|
||||||
* `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_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`.
|
For an example of how to use these routines and providers, take a look at :file:`example.irp.f`.
|
||||||
|
|||||||
@ -105,7 +105,7 @@ subroutine example_determinants_psi_det
|
|||||||
END_DOC
|
END_DOC
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
touch read_wf
|
touch read_wf
|
||||||
! you force the wave function to be set to the one in the EZFIO folder
|
! you force the wave function to be set to the one in the EZFIO directory
|
||||||
call routine_example_psi_det
|
call routine_example_psi_det
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|||||||
@ -54,13 +54,19 @@ end
|
|||||||
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)
|
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)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
! input:
|
||||||
! output : dm_a = alpha density evaluated at r
|
!
|
||||||
! : dm_b = beta density evaluated at r
|
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||||
! : aos_array(i) = ao(i) evaluated at r
|
!
|
||||||
! : grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
! output:
|
||||||
! : 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
|
! * 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
|
||||||
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
double precision, intent(in) :: r(3)
|
double precision, intent(in) :: r(3)
|
||||||
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
|
||||||
|
|||||||
@ -9,42 +9,51 @@ fci
|
|||||||
The user point of view
|
The user point of view
|
||||||
----------------------
|
----------------------
|
||||||
|
|
||||||
* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution,
|
* :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both
|
||||||
* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO|
|
the selection and the |PT2| contribution,
|
||||||
database.
|
|
||||||
|
* :ref:`pt2` computes the |PT2| contribution using the wave function stored in
|
||||||
|
the |EZFIO| database.
|
||||||
|
|
||||||
|
|
||||||
The main keywords/options for this module are:
|
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::
|
.. note::
|
||||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
For a multi-state calculation, it is recommended to start with :ref:`cis`
|
||||||
wave functions as a guess.
|
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::
|
* :option:`determinants s2_eig` : if |true|, systematically add all the
|
||||||
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
|
determinants needed to have a pure value of |S^2|. Also, if |true|, it
|
||||||
wave functions as a guess.
|
tracks only the states having the good :option:`determinants expected_s2`.
|
||||||
|
|
||||||
* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
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::
|
.. seealso::
|
||||||
|
|
||||||
The documentation of the :ref:`cipsi` module.
|
The documentation of the :ref:`module_cipsi` module.
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -13,7 +13,7 @@ program fci
|
|||||||
! conditions:
|
! conditions:
|
||||||
!
|
!
|
||||||
! * number of Slater determinants > :option:`determinants n_det_max`
|
! * 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:
|
! The following other options can be of interest:
|
||||||
!
|
!
|
||||||
@ -30,7 +30,7 @@ program fci
|
|||||||
! :option:`determinants expected_s2`.
|
! :option:`determinants expected_s2`.
|
||||||
!
|
!
|
||||||
! For excited states calculations, it is recommended to start with
|
! 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`
|
! a restricted set of |MOs|, and to set :option:`determinants s2_eig`
|
||||||
! to |true|.
|
! to |true|.
|
||||||
!
|
!
|
||||||
|
|||||||
@ -1,13 +1,18 @@
|
|||||||
program pt2
|
program pt2
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! 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`)
|
|
||||||
END_DOC
|
END_DOC
|
||||||
if (.not. is_zmq_slave) then
|
if (.not. is_zmq_slave) then
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
|
|||||||
@ -8,9 +8,9 @@ calculations (the spatial part of the |MOs| is common for alpha and beta
|
|||||||
spinorbitals).
|
spinorbitals).
|
||||||
|
|
||||||
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
|
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`.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -6,7 +6,7 @@ END_SHELL
|
|||||||
subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
subroutine perturb_buffer_$PERT(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)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
|
! Apply pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
|
||||||
! routine.
|
! routine.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
@ -185,7 +185,7 @@ end
|
|||||||
subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
subroutine perturb_buffer_by_mono_$PERT(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)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
|
! Apply pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
|
||||||
! routine.
|
! routine.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
|||||||
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Reference in New Issue
Block a user