TABLE OF CONTENTS
ABINIT/initwf [ Functions ]
NAME
initwf
FUNCTION
Initialization of wavefunctions.
If formeig==1, and partially filled case, I am not sure that the eig_k are initialized properly ...
formeig option (format of the eigenvalues and eigenvector) :
0 => ground-state format (initialisation of
eigenvectors with random numbers, vector of eigenvalues)
1 => respfn format (initialisation of
eigenvectors with 0 s, hermitian matrix of eigenvalues)
COPYRIGHT
Copyright (C) 1998-2018 ABINIT group (DCA, XG, GMR) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
INPUTS
formeig=see above headform=header format (might be needed to read the block of wfs) icg=shift to be given to the location of the data in the array cg ikpt= number of the k point of which the wf is initialised spin=spin index mcg=dimension of the cg array mpi_enreg=information about MPI parallelization nband_k=number of bands at this particular k point nkpt=number of k points npw=number of plane waves nspinor=number of spinorial components of the wavefunctions (on current proc) wff1=structure info for file containing wavefunctions (when needed)
OUTPUT
cg(2,mcg)=complex wf array
if ground state format (formeig=0):
eig_k(nband_k)=list of eigenvalues (input or init to large number), hartree
if respfn format (formeig=1):
eig_k(2*nband_k*nband_k)= matrix of eigenvalues (input or init to large number), hartree
SIDE EFFECTS
Input/output: occ_k(nband_k)=list of occupations (input or left to their initial value) ikptsp_old=number of the previous spin-k point, or 0 if first call of present file
PARENTS
wfsinp
CHILDREN
rwwf,timab,wffreadskipk,wfk_close,wfk_open_read,wfk_read_band_block wrtout
SOURCE
58 #if defined HAVE_CONFIG_H 59 #include "config.h" 60 #endif 61 62 #include "abi_common.h" 63 64 subroutine initwf(cg,eig_k,formeig,headform,icg,ikpt,ikptsp_old,& 65 & spin,mcg,mpi_enreg,nband_k,nkpt,npw,nspinor,occ_k,wff1) 66 67 use defs_basis 68 use defs_abitypes 69 use m_profiling_abi 70 use m_errors 71 use m_xmpi 72 use m_wfk 73 use m_wffile 74 75 use m_io_tools, only : get_unit 76 77 !This section has been created automatically by the script Abilint (TD). 78 !Do not modify the following lines by hand. 79 #undef ABI_FUNC 80 #define ABI_FUNC 'initwf' 81 use interfaces_14_hidewrite 82 use interfaces_18_timing 83 use interfaces_56_io_mpi 84 use interfaces_62_iowfdenpot, except_this_one => initwf 85 !End of the abilint section 86 87 implicit none 88 89 !Arguments ------------------------------------ 90 !scalars 91 integer,intent(in) :: formeig,headform,icg,ikpt,spin,mcg,nband_k,nkpt,npw,nspinor 92 integer,intent(inout) :: ikptsp_old 93 type(MPI_type),intent(in) :: mpi_enreg 94 type(wffile_type),intent(inout) :: wff1 95 !arrays 96 real(dp),intent(inout) :: occ_k(nband_k) 97 real(dp),intent(inout) :: cg(2,mcg),eig_k((2*nband_k)**formeig*nband_k) !vz_i 98 99 !Local variables------------------------------- 100 !scalars 101 integer,parameter :: nkpt_max=50 102 integer :: ikpt0,nband_disk,tim_rwwf 103 character(len=500) :: msg 104 !arrays 105 integer,allocatable :: kg_dum(:,:) 106 real(dp) :: tsec(2) 107 #if 0 108 integer :: iomode,comm,funt,ierr 109 type(wfk_t) :: Wfk 110 #endif 111 112 ! ************************************************************************* 113 114 !DEBUG 115 !write(std_out,*)' initwf : enter, ikptsp_old,ikpt,spin,nkpt= ',ikptsp_old,ikpt,spin,nkpt 116 !stop 117 !ENDDEBUG 118 119 #if 0 120 MSG_WARNING("Entering new IO section") 121 !call WffClose(wff1,ierr) 122 comm = MPI_enreg%comm_cell 123 iomode = iomode_from_fname(wff1%fname) 124 call wfk_open_read(Wfk,wff1%fname,formeig,iomode,get_unit(),comm) 125 call wfk_read_band_block(Wfk,(/1,nband_k/),ikpt,spin,xmpio_at,cg_k=cg(1:,icg:),eig_k=eig_k,occ_k=occ_k) 126 call wfk_close(Wfk) 127 !call clsopn(wff1) 128 RETURN 129 #endif 130 131 call timab(770,1,tsec) 132 call timab(771,1,tsec) 133 134 ABI_ALLOCATE(kg_dum,(3,0)) 135 136 !Skip wavefunctions for k-points not treated by this proc. 137 !(from ikptsp_old+1 to ikpt+(spin-1)*nkpt-1) 138 if (ikptsp_old<ikpt+(spin-1)*nkpt-1) then 139 do ikpt0=ikptsp_old+1,ikpt+(spin-1)*nkpt-1 140 call WffReadSkipK(formeig,headform,ikpt0,spin,mpi_enreg,wff1) 141 end do 142 end if 143 144 !DEBUG 145 !write(std_out,*)' initwf : before rwwf' 146 !write(std_out,*)' formeig,icg,ikpt,spin=',formeig,icg,ikpt,spin 147 !write(std_out,*)' nband_k,nband_disk,npw,nspinor=',nband_k,nband_disk,npw,nspinor 148 !write(std_out,*)' unwff1=',unwff1 149 !stop 150 !ENDDEBUG 151 152 if(mpi_enreg%paralbd==0)tim_rwwf=2 153 if(mpi_enreg%paralbd==1)tim_rwwf=20 154 155 call timab(771,2,tsec) 156 157 call rwwf(cg,eig_k,formeig,headform,icg,ikpt,spin,kg_dum,nband_k,mcg,mpi_enreg,nband_k,nband_disk,& 158 & npw,nspinor,occ_k,1,0,tim_rwwf,wff1) 159 160 call timab(772,1,tsec) 161 162 if (ikpt<=nkpt_max) then 163 write(msg,'(3(a,i0))')' initwf: disk file gives npw= ',npw,' nband= ',nband_disk,' for kpt number= ',ikpt 164 call wrtout(std_out,msg,'PERS') 165 else if (ikpt==nkpt_max+1) then 166 call wrtout(std_out,' initwf: the number of similar message is sufficient... stop printing them','PERS') 167 end if 168 169 !Check the number of bands on disk file against desired number. These are not required to agree) 170 if (nband_disk/=nband_k) then 171 write(msg,'(2(a,i0),3a,i0,3a)')& 172 & 'For kpt number ',ikpt,' disk file has ',nband_disk,' bands',ch10,& 173 & 'but input file gave nband= ',nband_k,'.',ch10,& 174 & 'This is not fatal. Bands are skipped or filled with random numbers.' 175 MSG_COMMENT(msg) 176 end if 177 178 if (ikpt<=nkpt_max) then 179 write(msg,'(a,i0,a)')' initwf: ',nband_disk,' bands have been initialized from disk' 180 call wrtout(std_out,msg,'PERS') 181 end if 182 183 ikptsp_old=ikpt+(spin-1)*nkpt 184 185 ABI_DEALLOCATE(kg_dum) 186 187 call timab(772,2,tsec) 188 call timab(770,2,tsec) 189 190 end subroutine initwf