TABLE OF CONTENTS
ABINIT/lincom_cgcprj [ Functions ]
NAME
lincom_cgcprj
FUNCTION
For one k point and spinpol, compute a set (size nband_out) of linear combinations of nband_in wavefunctions, that are known in the cg+cprj representation : cgout_n(:,:) <--- Sum_m [ cg_m(:,:) . alpha_mn ] cprjout_n(:,:) <--- Sum_m [ cprj_m(:,:) . alpha_mn ] If nband_out is smaller or equal to nband_in, the result might be in-place (output in cg instead of cgout, and in cprj instead of cprjout). Otherwise, it is contained in the optional cgout+cprjout pair. In the present status, the cg and cgout relates to all the k points and spins, and rely on the icg index, while it is assumed that cprj and cprjout refer to the specific k point and spin. This is not coherent. THIS MIGHT BE CHANGED IN THE FUTURE ! This implementation is NOT band-parallelized Also, it is far of being optimal at the level of linear algebra, and involves extra copying that are detrimental for performance...
COPYRIGHT
Copyright (C) 2017-2018 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 . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
INPUTS
alpha_mn(2,nband_in,nband_out)=complex matrix of coefficients of the linear combinations to be computed
dimcprj(natom)=number of lmn components in the <p_{lmn}^i|\psi> for the i-th atom
icg=shift in cg array to locate current k-point and spinpol (for input, and possibly for in-place output)
inplace= if 0, output in cgout and cprjout ; if 1, output in cg and cprj
mcg=second dimension of cg array (mpw*nspinor*mband*mkmem*nsppol)
mcprj=second dimension of cprj array
natom=number of atoms
nband_in=number of bands, size of the input set of wavefunctions
nband_out=number of bands, size of the output set of wavefunctions (should be equal to nband_in if inplace==1)
npw=number of planewaves in basis at this k point
nspinor=number of spinor components
usepaw=1 if PAW is activated
[icgout= shift in cgout array to locate current k-point and spinpol (for output)]
[mcgout=second dimension of cgout array (mpw*nspinor*mband*mkmem*nsppol)]
[mcprjout=second dimension of cprjout array]
OUTPUT
[cgout(2,mcgout)= plane wave wavefunction coefficients for the set of output wavefunctions] [cprjout(natom,mcprjout) <type(pawcprj_type)>= projected output wave functions <Proj_i|Cnk> with NL projectors]
SIDE EFFECTS
(this quantities are input, and possibly updated output when inplace==1) cg(2,mcg)= plane wave wavefunction coefficients for the set of input wavefunctions (all k points and spinpol) cprj(natom,mcprj) <type(pawcprj_type)>= projected input wave functions <Proj_i|Cnk> with NL projectors
PARENTS
cgcprj_cholesky,wf_mixing
CHILDREN
pawcprj_alloc,pawcprj_free,pawcprj_lincom,zgemm
SOURCE
65 #if defined HAVE_CONFIG_H 66 #include "config.h" 67 #endif 68 69 #include "abi_common.h" 70 71 subroutine lincom_cgcprj(alpha_mn,cg,cprj,dimcprj,& 72 & icg,inplace,mcg,mcprj,natom,nband_in,nband_out,npw,nspinor,usepaw, & 73 & cgout,cprjout,icgout) ! optional args 74 75 use defs_basis 76 use m_errors 77 use m_profiling_abi 78 use m_pawcprj, only : pawcprj_type, pawcprj_alloc, pawcprj_lincom, pawcprj_free 79 80 !This section has been created automatically by the script Abilint (TD). 81 !Do not modify the following lines by hand. 82 #undef ABI_FUNC 83 #define ABI_FUNC 'lincom_cgcprj' 84 !End of the abilint section 85 86 implicit none 87 88 !Arguments ------------------------------------ 89 !scalars 90 integer, intent(in) :: icg,inplace,mcg,mcprj 91 integer, intent(in) :: natom,nband_in,nband_out,npw,nspinor,usepaw 92 integer, intent(in),optional :: icgout 93 !arrays 94 integer, intent(in) :: dimcprj(natom) 95 real(dp), intent(inout) :: cg(2,mcg) 96 real(dp), intent(in) :: alpha_mn(2,nband_in,nband_out) 97 real(dp), intent(out),optional :: cgout(:,:) 98 type(pawcprj_type),intent(inout) :: cprj(natom,mcprj) 99 type(pawcprj_type),intent(out),optional :: cprjout(:,:) 100 101 !Local variables------------------------------- 102 !scalars 103 integer :: iband_in,iband_out,ii 104 !arrays 105 real(dp),allocatable :: al(:,:),cgout_(:,:) 106 type(pawcprj_type),allocatable :: cprjout_(:,:) 107 108 ! ************************************************************************* 109 110 !DEBUG 111 !write(std_out,*)' lincom_cgcprj : enter ' 112 !write(std_out,*)' lincom_cgcprj : npw, nspinor=',npw,nspinor 113 !write(std_out,*)' lincom_cgcprj : icgout=',icgout 114 !ENDDEBUG 115 116 if(inplace==0)then 117 if(.not.present(cgout))then 118 MSG_ERROR(' inplace==0 while .not.present(cgout) is not permitted ') 119 end if 120 if(usepaw==1) then 121 if(.not.present(cprjout))then 122 MSG_ERROR(' inplace==0 and usepaw==1 while .not.present(cprjout) is not permitted ') 123 end if 124 end if 125 end if 126 127 !Take care of the plane wave part 128 ABI_ALLOCATE(cgout_,(2,npw*nspinor*nband_out)) 129 130 call zgemm('N','N',npw*nspinor,nband_out,nband_in,dcmplx(1._dp), & 131 & cg(:,icg+1:icg+npw*nspinor*nband_in),npw*nspinor, & 132 & alpha_mn,nband_in,dcmplx(0._dp),cgout_,npw*nspinor) 133 134 if(inplace==1)then 135 cg(:,icg+1:icg+npw*nspinor*nband_out)=cgout_ 136 else 137 cgout(:,icgout+1:icgout+npw*nspinor*nband_out)=cgout_ 138 end if 139 ABI_DEALLOCATE(cgout_) 140 141 !Take care of the cprj part 142 if(usepaw==1) then 143 144 ABI_DATATYPE_ALLOCATE(cprjout_,(natom,nspinor*nband_out)) 145 call pawcprj_alloc(cprjout_,cprj(1,1)%ncpgr,dimcprj) 146 ABI_ALLOCATE(al,(2,nband_in)) 147 do iband_out=1,nband_out 148 ii=(iband_out-1)*nspinor 149 do iband_in=1,nband_in 150 al(1,iband_in)=alpha_mn(1,iband_in,iband_out) 151 al(2,iband_in)=alpha_mn(2,iband_in,iband_out) 152 end do 153 call pawcprj_lincom(al,cprj,cprjout_(:,ii+1:ii+nspinor),nband_in) 154 end do 155 ABI_DEALLOCATE(al) 156 157 if(inplace==1)then 158 cprj=cprjout_ 159 else 160 cprjout=cprjout_ 161 end if 162 call pawcprj_free(cprjout_) 163 ABI_DATATYPE_DEALLOCATE(cprjout_) 164 165 end if 166 167 end subroutine lincom_cgcprj