Merge branch 'master' of github.com:aamaricci/EDIpack2.0

doc/structure/io/ed_io.rst

@@ -2,6 +2,6 @@ Input / Output Functions
 =========================
 
 
-The module :f:mod:`ED_IO` contains a set of functions that retrieve quantities such as Green's function, self-energy and observables and pass them to the user.
+The module :f:mod:`ED_IO` contains a set of functions that retrieve quantities such as Green's functions self-energies (see :f:mod:`ed_greens_functions` ) and observables (from :f:mod:`ed_observables` ) and pass them to the user.
 
 .. f:automodule::   ed_io

doc/structure/nonsu2/05_observables.rst

@@ -2,13 +2,11 @@ Observables
 ============================
 
 
-
-
-How observables are generated
-
-
+In the :code:`nonsu2` case, the following observables are calculated in addition tp the :code:`normal` ones
 
 .. f:automodule::  ed_observables_nonsu2
+    :members: magx,magy,exct_tx,exct_ty,observables_nonsu2,local_energy_nonsu2
+
 
 
 

doc/structure/normal/05_observables.rst

@@ -1,6 +1,7 @@
 Observables
 ============================
 
+In the :code:`normal` case, the following observables are calculated
 
 .. f:automodule::  ed_observables_normal
     :forceadd-members: dens,dens_up,dens_dw,docc,magz,n2,sz2,exct_s0,exct_tz,zimp,simp,dens_ph,X_ph, X2_ph,s2tot,Egs,Prob,prob_ph,pdf_ph,pdf_part,w_ph,prob_distr_ph,get_szr,write_legend,write_energy_info,write_observables,write_energy,write_pdf,prob_distr_ph,hermite

src/ED_GREENS_FUNCTIONS.f90

@@ -33,9 +33,9 @@ subroutine buildGF_impurity()
     ! Build the quantum impurity electrons Green's functions :math:`\hat{G}` , the self-energy :math:`\hat{\Sigma}` and the phonons Green's function :math:`\hat{D}` , calling the correct procedure according to the value of :f:var:`ed_mode` .
     ! Write the results on file according to the values of input variables :f:var:`ed_print_g` , :f:var:`ed_print_sigma` and :f:var:`ed_print_g0` .
     !
-    ! * :f:var:`normal` : :f:var:`build_gf_normal` and :f:var:`build_sigma_normal`
-    ! * :f:var:`superc` : :f:var:`build_gf_superc` and :f:var:`build_sigma_superc`
-    ! * :f:var:`nonsu2` : :f:var:`build_gf_nonsu2` and :f:var:`build_sigma_nonsu2`
+    ! * :code:`normal` : :f:func:`build_gf_normal` and :f:func:`build_sigma_normal`
+    ! * :code:`superc` : :f:func:`build_gf_superc` and :f:func:`build_sigma_superc`
+    ! * :code:`nonsu2` : :f:func:`build_gf_nonsu2` and :f:func:`build_sigma_nonsu2`
     !
     !
 #ifdef _DEBUG
@@ -96,11 +96,11 @@ end subroutine buildGF_impurity
 
   subroutine rebuildGF_impurity()
     ! Re-build the quantum impurity electrons Green's functions :math:`\hat{G}` , the self-energy :math:`\hat{\Sigma}` and the phonons Green's function :math:`\hat{D}` , calling the correct procedure according to the value of :f:var:`ed_mode` using the :f:var:`impgmatrix` .
-    ! Write the results on file according to the values of input variables :f:var:`ed_print_g` , :f:var:`ed_print_sigma` and :f:var:`ed_print_g0` .
+    ! Write the results on file according to the values of input variables :f:func:`ed_print_g` , :f:func:`ed_print_sigma` and :f:func:`ed_print_g0` .
     !
-    ! * :f:var:`normal` : :f:var:`rebuild_gf_normal` and :f:var:`build_sigma_normal`
-    ! * :f:var:`superc` : :f:var:`rebuild_gf_superc` and :f:var:`build_sigma_superc`
-    ! * :f:var:`nonsu2` : :f:var:`rebuild_gf_nonsu2` and :f:var:`build_sigma_nonsu2`
+    ! * :code:`normal` : :f:func:`rebuild_gf_normal` and :f:func:`build_sigma_normal`
+    ! * :code:`superc` : :f:func:`rebuild_gf_superc` and :f:func:`build_sigma_superc`
+    ! * :code:`nonsu2` : :f:func:`rebuild_gf_nonsu2` and :f:func:`build_sigma_nonsu2`
 #ifdef _DEBUG
     write(Logfile,"(A)")"DEBUG rebuild_GF: re-building GF"
 #endif

src/ED_NONSU2/ED_OBSERVABLES_NONSU2.f90

@@ -1,4 +1,5 @@
 MODULE ED_OBSERVABLES_NONSU2
+!This module calculates a series of observables, and stores them in aptly named plain-text files. :f:var:`ed_mode` = :code:`nonsu2`
   USE SF_CONSTANTS, only:zero,pi,xi
   USE SF_IOTOOLS, only:free_unit,reg,txtfy
   USE SF_ARRAYS, only: arange
@@ -20,18 +21,24 @@ MODULE ED_OBSERVABLES_NONSU2
 
 
   logical,save                          :: iolegend=.true.
-  real(8),dimension(:),allocatable      :: dens,dens_up,dens_dw
-  real(8),dimension(:),allocatable      :: docc
-  real(8),dimension(:),allocatable      :: magZ,magX,magY
-  real(8),dimension(:),allocatable      :: phisc
-  real(8),dimension(:,:),allocatable    :: sz2,n2
-  real(8),dimension(:,:),allocatable    :: exct_s0
-  real(8),dimension(:,:),allocatable    :: exct_tz
-  real(8),dimension(:,:),allocatable    :: exct_tx
-  real(8),dimension(:,:),allocatable    :: exct_ty
-  real(8),dimensioN(:,:),allocatable    :: zimp,simp
-  real(8)                               :: s2tot
-  real(8)                               :: Egs
+  real(8),dimension(:),allocatable      :: dens ! orbital-resolved charge density
+  real(8),dimension(:),allocatable      :: dens_up ! orbital-resolved spin-:math:`\uparrow` electron density
+  real(8),dimension(:),allocatable      :: dens_dw ! orbital-resolved spin-:math:`\downarrow` electron density
+  real(8),dimension(:),allocatable      :: docc ! orbital-resolved double occupation
+  real(8),dimension(:),allocatable      :: magx ! orbital-resolved magnetization ( :code:`x` component )
+  real(8),dimension(:),allocatable      :: magy ! orbital-resolved magnetization ( :code:`y` component )
+  real(8),dimension(:),allocatable      :: magz ! orbital-resolved magnetization ( :code:`z` component )
+  real(8),dimension(:),allocatable      :: phisc ! superconductive order parameter
+  real(8),dimension(:,:),allocatable    :: n2 ! :math:`\langle n_{i} n_{j} \rangle` for i,j orbitals
+  real(8),dimension(:,:),allocatable    :: sz2! :math:`\langle S^{z}_{i} S^{z}_{j} \rangle` for i,j orbitals
+  real(8),dimension(:,:),allocatable    :: exct_s0 ! excitonic order parameter :math:`\langle c^{\dagger}_{is}\sigma^{0}c_{js^{'}} \rangle`
+  real(8),dimension(:,:),allocatable    :: exct_tx ! excitonic order parameter :math:`\langle c^{\dagger}_{is}\sigma^{x}c_{js^{'}} \rangle`
+  real(8),dimension(:,:),allocatable    :: exct_ty ! excitonic order parameter :math:`\langle c^{\dagger}_{is}\sigma^{y}c_{js^{'}} \rangle`
+  real(8),dimension(:,:),allocatable    :: exct_tz ! excitonic order parameter :math:`\langle c^{\dagger}_{is}\sigma^{z}c_{js^{'}} \rangle`
+  real(8),dimension(:,:),allocatable    :: zimp ! quasiparticle weight
+  real(8),dimension(:,:),allocatable    :: simp ! scattering rate
+  real(8)                               :: s2tot ! :math:`\langle S_{z}^{2} \rangle`
+  real(8)                               :: Egs ! Ground-state energy
   real(8)                               :: Ei
   !
   integer                               :: iorb,jorb,istate
@@ -68,6 +75,7 @@ MODULE ED_OBSERVABLES_NONSU2
   !PURPOSE  : Evaluate and print out many interesting physical qties
   !+-------------------------------------------------------------------+
   subroutine observables_nonsu2()
+    !Calculate the values of the local observables
     integer,dimension(2*Ns)      :: ib
     integer,dimension(2,Ns)      :: Nud
     integer,dimension(Ns)        :: IbUp,IbDw
@@ -655,6 +663,7 @@ end subroutine observables_nonsu2
   !PURPOSE  : Get internal energy from the Impurity problem.
   !+-------------------------------------------------------------------+
   subroutine local_energy_nonsu2()
+    !Calculate the value of the local energy components
     integer,dimension(2*Ns) :: ib
     integer,dimension(2,Ns) :: Nud
     integer,dimension(Ns)   :: IbUp,IbDw
@@ -911,6 +920,7 @@ end subroutine local_energy_nonsu2
   !PURPOSE  : get scattering rate and renormalization constant Z
   !+-------------------------------------------------------------------+
   subroutine get_szr()
+!Calculate the values of the scattering rate and quasiparticle weight
     integer                  :: ispin,iorb
     real(8)                  :: wm1,wm2
     wm1 = pi/beta ; wm2=3d0*pi/beta
@@ -929,6 +939,7 @@ end subroutine get_szr
   !PURPOSE  : write legend, i.e. info about columns 
   !+-------------------------------------------------------------------+
   subroutine write_legend()
+!Write a plain-text file called :code:`observables_info.ed` detailing the names and contents of the observable output files
     integer :: unit,iorb,jorb,ispin
     !
     unit = free_unit()
@@ -1008,6 +1019,8 @@ end subroutine write_energy_info
   !PURPOSE  : write observables to file
   !+-------------------------------------------------------------------+
   subroutine write_observables()
+!Write the observable output files. Filenames with suffix :code:`_all` contain values for all DMFT interations, those with suffix :code:`_last` 
+!only values for the last iteration
     integer :: unit
     integer :: iorb,jorb,ispin
     !
@@ -1171,6 +1184,7 @@ subroutine write_observables()
   end subroutine write_observables
 
   subroutine write_energy()
+!Write the latest iteration values of energy observables
     integer :: unit
     unit = free_unit()
     open(unit,file="energy_last"//reg(ed_file_suffix)//".ed")

src/ED_NORMAL/ED_OBSERVABLES_NORMAL.f90

@@ -1,7 +1,5 @@
 MODULE ED_OBSERVABLES_NORMAL
-!This module calculates, starting from the impurity problem eigenvectors, a series of observables, and stores 
-!them in aptly named plain-text files. Unless explicitly specified, the dimensions of the observables are scalar
-!or array-like with each component of length :f:var:`norb` .
+!This module calculates a series of observables, and stores them in aptly named plain-text files. :f:var:`ed_mode` = :code:`normal`
   USE SF_CONSTANTS, only:zero,pi,xi
   USE SF_IOTOOLS, only:free_unit,reg,txtfy
   USE SF_ARRAYS, only: arange
@@ -75,7 +73,7 @@ MODULE ED_OBSERVABLES_NORMAL
   !PURPOSE  : Lanc method
   !+-------------------------------------------------------------------+
   subroutine observables_normal()
-    !Calculate the values of the local observalbes
+    !Calculate the values of the local observables
     integer                         :: iprob,istate,Nud(2,Ns),iud(2),jud(2),val
     integer,dimension(2*Ns_Ud)      :: Indices,Jndices
     integer,dimension(Ns_Ud,Ns_Orb) :: Nups,Ndws  ![1,Ns]-[Norb,1+Nbath]
@@ -711,7 +709,7 @@ end subroutine local_energy_normal
   !PURPOSE  : get scattering rate and renormalization constant Z
   !+-------------------------------------------------------------------+
   subroutine get_szr()
-    !Calculate the values of the scattering rate and quasiparticle weight
+!Calculate the values of the scattering rate and quasiparticle weight
     integer                  :: ispin,iorb
     real(8)                  :: wm1,wm2
     wm1 = pi/beta ; wm2=3d0*pi/beta
@@ -806,7 +804,8 @@ end subroutine write_energy_info
   !PURPOSE  : write observables to file
   !+-------------------------------------------------------------------+
   subroutine write_observables()
-!Write the observable output files
+!Write the observable output files. Filenames with suffix :code:`_all` contain values for all DMFT interations, those with suffix :code:`_last` 
+!only values for the last iteration
     integer :: unit
     integer :: iorb,jorb,ispin
     !

src/ED_OBSERVABLES.f90

@@ -26,6 +26,14 @@ MODULE ED_OBSERVABLES
 
 
   subroutine observables_impurity()
+! 
+! Calculate the local observables calling the correct procedure according to the value of :f:var:`ed_mode` .
+! Write the results on plain-text files.
+!
+! * :code:`normal` : :f:func:`observables_normal`
+! * :code:`superc` : :f:func:`observables_superc`
+! * :code:`nonsu2` : :f:func:`observables_nonsu2`
+!
     write(LOGfile,"(A)")"Get observables:"
     select case(ed_mode)
     case default  ;call observables_normal()
@@ -36,6 +44,14 @@ end subroutine observables_impurity
 
 
   subroutine local_energy_impurity()
+! 
+! Calculate the local energy calling the correct procedure according to the value of :f:var:`ed_mode` .
+! Write the results on plain-text files.
+!
+! * :code:`normal` : :f:func:`local_energy_normal`
+! * :code:`superc` : :f:func:`local_energy_superc`
+! * :code:`nonsu2` : :f:func:`local_energy_nonsu2`
+!
     write(LOGfile,"(A)")"Get local energy:"
     select case(ed_mode)
     case default  ;call local_energy_normal()