TABLE OF CONTENTS
ABINIT/m_read_plowannier [ Modules ]
NAME
m_read_plowannier
FUNCTION
Read Wannier coefficient in the file forlb.ovlp for ucrpa calculation this file was typically created in a DFT run with usedmft=1 and nbandkss -1
COPYRIGHT
Copyright (C) 2006-2024 ABINIT group (BAmadon) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
INPUTS
OUTPUT
SOURCE
21 #if defined HAVE_CONFIG_H 22 #include "config.h" 23 #endif 24 25 #include "abi_common.h" 26 27 MODULE m_read_plowannier 28 29 use defs_basis 30 use m_abicore 31 use m_errors 32 33 use m_io_tools, only : open_file 34 use m_crystal, only : crystal_t 35 use m_bz_mesh, only : kmesh_t 36 use m_pawang, only : pawang_type 37 38 implicit none 39 40 private 41 42 public :: read_plowannier
m_read_plowannier/read_plowannier [ Modules ]
[ Top ] [ m_read_plowannier ] [ Modules ]
NAME
read_plowannier
FUNCTION
Read Wannier coefficient in the file forlb.ovlp for ucrpa calculation this file was typically created in a DFT run with usedmft=1 and nbandkss -1
COPYRIGHT
Copyright (C) 2006-2024 ABINIT group (BAmadon) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
INPUTS
Cryst<cryst_t>= data type gathering info on symmetries and unit cell
%natom=number of atoms
%nsym=number of symmetries
%xred(3,natom)=reduced coordinated of atoms
%typat(natom)=type of each atom
%rprimd(3,3)=dimensional primitive translations in real space (bohr)
%timrev= 2 if time reversal can be used, 1 otherwise
Kmesh <kmesh_t>= datatype gathering parameters related to the k-point sampling
%nibz=number of k-points in the IBZ
%nbz=number of k-points in the BZ
%bz(3,nbz)=reduced coordinates for k-points in the full Brillouin zone
%ibz(3,nibz)=reduced coordinates for k-points in the irreducible wedge
%tab(nbz)=mapping between a kpt in the BZ (array bz) and the irred point in the array ibz
%tabi(nbz)= -1 if inversion is needed to obtain this particular kpt in the BZ, 1 means identity
%tabo(nbz)= for each point in the BZ, the index of the symmetry operation S in reciprocal
space which rotates k_IBZ onto \pm k_BZ (depending on tabi)
%tabp(nbz)= For each k_BZ, it gives the phase factors associated to non-symmorphic operations, i.e
e^{-i 2 \pi k_IBZ \cdot R{^-1}t} == e{-i 2\pi k_BZ cdot t} where :
\transpose R{-1}=S and (S k_IBZ) = \pm k_BZ (depending on ktabi)
%tabr(nfftot,nbz) For each point r on the real mesh and for each k-point in the BZ, tabr
gives the index of (R^-1 (r-t)) in the FFT array where R=\transpose S^{-1} and k_BZ=S k_IBZ.
t is the fractional translation associated to R
luwindow: T if ucrpa_window is activated, F if not.
prtvol: integer to give the amount of printing.
nsppol : number of spin polarization.
Pawang<pawang_type> angular mesh discretization and related data:
OUTPUT
bandinf, bandsup : lower and upper bands for define Wannier functions coeffW_BZ(nsppol,bandinf:bandsup,nvz,2*lcor+1) lcor : angular momentum for correlated orbitals itypatcor : correlated species
SOURCE
98 subroutine read_plowannier(cryst,bandinf,bandsup,coeffW_BZ,itypatcor,Kmesh,lcor,luwindow,nspinor,nsppol,pawang,prtvol,ucrpa_bands) 99 100 !Arguments ------------------------------------ 101 !types and arrays 102 type(kmesh_t),intent(in) :: Kmesh 103 type(crystal_t),intent(in) :: Cryst 104 complex(dpc), allocatable, intent(inout) :: coeffW_BZ(:,:,:,:,:,:) 105 type(Pawang_type),intent(in) :: Pawang 106 !scalars 107 logical, intent(inout) :: luwindow 108 integer, intent(out) :: bandinf,bandsup,itypatcor,lcor 109 integer, intent(in) :: nspinor,nsppol,prtvol 110 integer, intent(in) :: ucrpa_bands(2) 111 112 !Local variables------------------------------- 113 character(len=500) :: message,msg 114 integer :: at_indx,ik_ibz,band1,m1,m2,spin,ik_bz,dummy,isym,itim,iat,indx,ispinor,unt 115 real(dp) :: xx,yy 116 real(dp) :: kbz(3) 117 complex(dpc), allocatable :: coeffW_IBZ(:,:,:,:,:,:) 118 ! ********************************************************************* 119 write(message,*) "Read wannier in iBZ" 120 call wrtout(std_out,message,'COLL') 121 122 if (open_file('forlb.ovlp',msg,newunit=unt,form='formatted',status='unknown') /= 0) then 123 ABI_ERROR(msg) 124 end if 125 rewind(unt) 126 read(unt,*) message 127 read(unt,*) message, lcor,itypatcor 128 read(unt,*) message, bandinf,bandsup 129 write(std_out,*) 'read from forlb.ovlp',lcor, bandinf,bandsup 130 write(std_out,*) "for wannier", bandinf,bandsup 131 if(prtvol>0) then 132 endif 133 134 if(.not.luwindow.and.(ucrpa_bands(1)/=bandinf.or.ucrpa_bands(2)/=bandsup)) then 135 write(msg,'(a,a)')' Bands used for Wannier construction and cRPA construction differ',& 136 & 'It might be physically correct and it is possible with the current implementation' 137 call wrtout(std_out,msg,'COLL') 138 call wrtout(ab_out,msg,'COLL') 139 ! ABI_ERROR(msg) 140 end if 141 142 !Do not dead the bandinf, bandinf redondance information 143 144 ABI_MALLOC(coeffW_IBZ,(Cryst%nattyp(itypatcor),nsppol,bandinf:bandsup,Kmesh%nibz,nspinor,2*lcor+1)) 145 coeffW_IBZ=czero 146 do spin=1,nsppol 147 do ik_ibz=1,Kmesh%nibz 148 !read k 149 read(unt,*) 150 do band1=bandinf,bandsup 151 !read band 152 read(unt,*) 153 !read projection 154 do ispinor=1,nspinor 155 do iat=1,Cryst%nattyp(itypatcor) 156 do m1=1,2*lcor+1 157 read(unt,*) dummy,dummy,dummy,dummy,xx,yy 158 coeffW_IBZ(iat,spin,band1,ik_ibz,ispinor,m1)=cmplx(xx,yy) 159 end do 160 end do 161 end do 162 end do 163 end do 164 end do 165 close(unt) 166 167 ABI_MALLOC(coeffW_BZ,(Cryst%nattyp(itypatcor),nsppol,bandinf:bandsup,Kmesh%nbz,nspinor,2*lcor+1)) 168 coeffW_BZ=czero 169 170 if (Kmesh%nbz==Kmesh%nibz) then 171 coeffW_BZ=coeffW_IBZ 172 else if (Cryst%nsym==1) then 173 write(message,*) "Reconstruct in full BZ" 174 call wrtout(std_out,message,'COLL') 175 call wrtout(ab_out,message,'COLL') 176 do ik_bz=1,Kmesh%nbz 177 ! if(prtvol>=10) write(6,*) "ik",ik_bz,Kmesh%tab(ik_bz),Kmesh%tabi(ik_bz),Kmesh%tabo(ik_bz) 178 if(Kmesh%tabi(ik_bz)==1) then 179 coeffW_BZ(:,:,:,ik_bz,:,:)=coeffW_IBZ(:,:,:,Kmesh%tab(ik_bz),:,:) 180 else if(Kmesh%tabi(ik_bz)==-1) then 181 coeffW_BZ(:,:,:,ik_bz,:,:)=conjg(coeffW_IBZ(:,:,:,Kmesh%tab(ik_bz),:,:)) 182 endif 183 ! if(prtvol>=10)write(6,*) "coeffW 21",coeffW_BZ(1,1,bandinf,ik_bz,:) 184 ! if(prtvol>=10)write(6,*) "coeffW 21",coeffW_BZ(1,1,bandinf+1,ik_bz,:) 185 ! if(prtvol>=10)write(6,*) "coeffW 25",coeffW_BZ(1,1,bandsup,ik_bz,:) 186 enddo 187 else if (Cryst%nsym>1) then 188 write(message,*) "Reconstruct in full BZ (nsym=0)" 189 call wrtout(std_out,message,'COLL') 190 do ik_bz=1,Kmesh%nbz 191 !write(6,*) ik_bz,Kmesh%nbz 192 call kmesh%get_BZ_item(ik_bz,kbz,ik_ibz,isym,itim) 193 do indx=1,cryst%nattyp(itypatcor) 194 iat=cryst%atindx1(indx) ! correct index for the full atom list 195 at_indx=cryst%indsym(4,isym,iat) !! see eg sym_matlu and m_crystal 196 do spin=1,nsppol 197 do ispinor=1,nspinor 198 do m1=1,2*lcor+1 199 do m2=1,2*lcor+1 200 coeffW_BZ(indx,spin,:,ik_bz,ispinor,m1)= coeffW_BZ(indx,spin,:,ik_bz,ispinor,m1)& 201 & +coeffW_IBZ(at_indx,spin,:,ik_ibz,ispinor,m2)*pawang%zarot(m2,m1,lcor+1,isym) 202 enddo 203 ! write(6,'(20f7.3)') (pawang%zarot(m1,m2,lcor+1,isym),m2=1,2*lcor+1) 204 enddo 205 enddo 206 enddo 207 enddo 208 ! do m1=1,2*lcor+1 209 ! write(6,*) "coeffW_IBZ",coeffW_IBZ(1,8,ik_ibz,m1) 210 ! enddo 211 ! do m1=1,2*lcor+1 212 ! write(6,*) "coeffW_ BZ",coeffW_BZ(1,8,ik_bz,m1) 213 ! enddo 214 enddo 215 end if 216 ABI_FREE(coeffW_IBZ) 217 218 219 end subroutine read_plowannier