TABLE OF CONTENTS
ABINIT/m_efmas_defs [ Modules ]
NAME
m_efmas_defs
FUNCTION
This module contains datatypes for efmas functionalities.
COPYRIGHT
Copyright (C) 2001-2022 ABINIT group (XG) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
SOURCE
16 #if defined HAVE_CONFIG_H 17 #include "config.h" 18 #endif 19 20 #include "abi_common.h" 21 22 module m_efmas_defs 23 24 use defs_basis 25 26 implicit none 27 public
m_efmas_defs/efmasdeg_type [ Types ]
[ Top ] [ m_efmas_defs ] [ Types ]
NAME
efmasdeg_type
FUNCTION
The efmasdeg_type structured datatype, related to one k-point
SOURCE
63 type efmasdeg_type 64 65 !For k-point 66 integer :: nband ! Number of bands (related to one specific k point) 67 integer :: ndegs ! Number of (degenerate) sets of eigenvalues (related to one specific k point) 68 integer, allocatable :: degs_bounds(:,:) ! degs_bounds(2,ndegs) 69 ! Minimal and maximal band indices for each possibly degenerate set of eigenvalues 70 ! actually the second dimension is declared as nband_k 71 !For band 72 integer :: deg_range(2) ! Indices of the sets that corresponds to the interval of bands for which 73 ! the generalized second-order k-derivative eig2_diag is computed, 74 ! possibly extended due to the degeneracies. 75 integer,allocatable :: ideg(:) ! ideg(nband_k) index of the set to which a particular band belongs 76 77 real(dp) :: max_abs_eigen1 = zero 78 ! Stores max abs value of gradient component <b1|H1_i|b2> inside the degenerate subspace for this k-point 79 ! The code prints a warning if this quantity is > tol5 without stopping although the formalism 80 ! assumes the first order term to be zero. 81 ! Post-processing tools are responsible to check this value when analyzing the data. 82 83 end type efmasdeg_type
m_efmas_defs/efmasval_type [ Types ]
[ Top ] [ m_efmas_defs ] [ Types ]
NAME
efmasval_type
FUNCTION
The efmasval_type structured datatype, related to one band or one degenerated set of bands, for one k-point
SOURCE
39 type efmasval_type 40 41 !For k-point 42 complex(dpc),allocatable :: ch2c(:,:,:,:) ! ch2c(mdim,mdim,1:deg_dim,1:deg_dim) 43 ! where mdim=3 labels reciprocal space directions 44 ! See Eq.(50) of Laflamme2016 : 2nd-order Hamiltonian contribution 45 ! Two first indices are for number of directions 46 ! Two last indices are for band indices within degenerate subspace 47 complex(dpc),allocatable :: eig2_diag(:,:,:,:) ! eig2_diag(mdim,mdim,1:deg_dim,1:deg_dim) 48 ! where mdim=3 labels reciprocal space directions 49 ! See Eq.(50) of Laflamme2016 : generalized second-order k-derivative 50 51 end type efmasval_type