TABLE OF CONTENTS
ABINIT/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) 2006-2018 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
PARENTS
cchi0,cchi0q0,prep_calc_ucrpa
CHILDREN
get_bz_item,wrtout
SOURCE
59 #if defined HAVE_CONFIG_H 60 #include "config.h" 61 #endif 62 63 #include "abi_common.h" 64 65 66 subroutine read_plowannier(cryst,bandinf,bandsup,coeffW_BZ,itypatcor,Kmesh,lcor,luwindow,nspinor,nsppol,pawang,prtvol,ucrpa_bands) 67 68 use defs_basis 69 use defs_datatypes 70 use defs_abitypes 71 use m_profiling_abi 72 use m_errors 73 74 use m_io_tools, only : open_file 75 use m_crystal, only : crystal_t 76 use m_bz_mesh, only : kmesh_t, get_BZ_item 77 use m_pawang, only : pawang_type 78 79 !This section has been created automatically by the script Abilint (TD). 80 !Do not modify the following lines by hand. 81 #undef ABI_FUNC 82 #define ABI_FUNC 'read_plowannier' 83 use interfaces_14_hidewrite 84 !End of the abilint section 85 86 implicit none 87 !Arguments ------------------------------------ 88 !types and arrays 89 type(kmesh_t),intent(in) :: Kmesh 90 type(crystal_t),intent(in) :: Cryst 91 complex(dpc), allocatable, intent(inout) :: coeffW_BZ(:,:,:,:,:,:) 92 type(Pawang_type),intent(in) :: Pawang 93 !scalars 94 logical, intent(inout) :: luwindow 95 integer, intent(out) :: bandinf,bandsup,itypatcor,lcor 96 integer, intent(in) :: nspinor,nsppol,prtvol 97 integer, intent(in) :: ucrpa_bands(2) 98 99 !Local variables------------------------------- 100 character(len=500) :: message,msg 101 integer :: at_indx,ik_ibz,band1,m1,m2,spin,ik_bz,dummy,isym,itim,iat,indx,ispinor,unt 102 real(dp) :: xx,yy 103 real(dp) :: kbz(3) 104 complex(dpc), allocatable :: coeffW_IBZ(:,:,:,:,:,:) 105 ! ********************************************************************* 106 write(message,*) "Read wannier in iBZ" 107 call wrtout(std_out,message,'COLL') 108 109 if (open_file('forlb.ovlp',msg,newunit=unt,form='formatted',status='unknown') /= 0) then 110 MSG_ERROR(msg) 111 end if 112 rewind(unt) 113 read(unt,*) message, lcor,itypatcor 114 read(unt,*) message, bandinf,bandsup 115 write(std_out,*) 'read from forlb.ovlp',lcor, bandinf,bandsup 116 write(std_out,*) "for wannier", bandinf,bandsup 117 if(prtvol>0) then 118 endif 119 120 if(.not.luwindow.and.(ucrpa_bands(1)/=bandinf.or.ucrpa_bands(2)/=bandsup)) then 121 write(msg,'(a,a)')' Bands used for Wannier construction and cRPA construction differ',& 122 & 'It might be physically correct and it is possible with the current implementation' 123 call wrtout(std_out,msg,'COLL') 124 call wrtout(ab_out,msg,'COLL') 125 ! MSG_ERROR(msg) 126 end if 127 128 !Do not dead the bandinf, bandinf redondance information 129 130 ABI_ALLOCATE(coeffW_IBZ,(Cryst%nattyp(itypatcor),nsppol,bandinf:bandsup,Kmesh%nibz,nspinor,2*lcor+1)) 131 coeffW_IBZ=czero 132 do spin=1,nsppol 133 do ik_ibz=1,Kmesh%nibz 134 !read k 135 read(unt,*) 136 do band1=bandinf,bandsup 137 !read band 138 read(unt,*) 139 !read projection 140 do ispinor=1,nspinor 141 do iat=1,Cryst%nattyp(itypatcor) 142 do m1=1,2*lcor+1 143 read(unt,*) dummy,dummy,dummy,xx,yy 144 coeffW_IBZ(iat,spin,band1,ik_ibz,ispinor,m1)=cmplx(xx,yy) 145 end do 146 end do 147 end do 148 end do 149 end do 150 end do 151 close(unt) 152 153 ABI_ALLOCATE(coeffW_BZ,(Cryst%nattyp(itypatcor),nsppol,bandinf:bandsup,Kmesh%nbz,nspinor,2*lcor+1)) 154 coeffW_BZ=czero 155 156 if (Kmesh%nbz==Kmesh%nibz) then 157 coeffW_BZ=coeffW_IBZ 158 else if (Cryst%nsym==1) then 159 write(message,*) "Reconstruct in full BZ" 160 call wrtout(std_out,message,'COLL') 161 call wrtout(ab_out,message,'COLL') 162 do ik_bz=1,Kmesh%nbz 163 ! if(prtvol>=10) write(6,*) "ik",ik_bz,Kmesh%tab(ik_bz),Kmesh%tabi(ik_bz),Kmesh%tabo(ik_bz) 164 if(Kmesh%tabi(ik_bz)==1) then 165 coeffW_BZ(:,:,:,ik_bz,:,:)=coeffW_IBZ(:,:,:,Kmesh%tab(ik_bz),:,:) 166 else if(Kmesh%tabi(ik_bz)==-1) then 167 coeffW_BZ(:,:,:,ik_bz,:,:)=conjg(coeffW_IBZ(:,:,:,Kmesh%tab(ik_bz),:,:)) 168 endif 169 ! if(prtvol>=10)write(6,*) "coeffW 21",coeffW_BZ(1,1,bandinf,ik_bz,:) 170 ! if(prtvol>=10)write(6,*) "coeffW 21",coeffW_BZ(1,1,bandinf+1,ik_bz,:) 171 ! if(prtvol>=10)write(6,*) "coeffW 25",coeffW_BZ(1,1,bandsup,ik_bz,:) 172 enddo 173 else if (Cryst%nsym>1) then 174 write(message,*) "Reconstruct in full BZ (nsym=0)" 175 call wrtout(std_out,message,'COLL') 176 do ik_bz=1,Kmesh%nbz 177 !write(6,*) ik_bz,Kmesh%nbz 178 call get_BZ_item(Kmesh,ik_bz,kbz,ik_ibz,isym,itim) 179 do indx=1,cryst%nattyp(itypatcor) 180 iat=cryst%atindx1(indx) ! correct index for the full atom list 181 at_indx=cryst%indsym(4,isym,iat) !! see eg sym_matlu and m_crystal 182 do spin=1,nsppol 183 do ispinor=1,nspinor 184 do m1=1,2*lcor+1 185 do m2=1,2*lcor+1 186 coeffW_BZ(indx,spin,:,ik_bz,ispinor,m1)= coeffW_BZ(indx,spin,:,ik_bz,ispinor,m1)& 187 & +coeffW_IBZ(at_indx,spin,:,ik_ibz,ispinor,m2)*pawang%zarot(m2,m1,lcor+1,isym) 188 enddo 189 ! write(6,'(20f7.3)') (pawang%zarot(m1,m2,lcor+1,isym),m2=1,2*lcor+1) 190 enddo 191 enddo 192 enddo 193 enddo 194 ! do m1=1,2*lcor+1 195 ! write(6,*) "coeffW_IBZ",coeffW_IBZ(1,8,ik_ibz,m1) 196 ! enddo 197 ! do m1=1,2*lcor+1 198 ! write(6,*) "coeffW_ BZ",coeffW_BZ(1,8,ik_bz,m1) 199 ! enddo 200 enddo 201 end if 202 ABI_DEALLOCATE(coeffW_IBZ) 203 204 205 end subroutine read_plowannier