TABLE OF CONTENTS
ABINIT/dotprodm_v [ Functions ]
NAME
dotprodm_v
FUNCTION
For two sets of potentials, compute dot product of each pair of two potentials (integral over FFT grid), to obtain a series of square residual-like quantity (so the sum of product of values is NOT divided by the number of FFT points, and NOT multiplied by the primitive cell volume). Take into account the spin components of the potentials (nspden), and sum over them. Need the index of the first pair of potentials to be treated, in each array of potentials, and the number of potentials to be treated. Might be used to compute just one square of norm, in a big array, such as to avoid copying a potential from a big array to a temporary place.
COPYRIGHT
Copyright (C) 1999-2018 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
cplex=if 1, real space functions on FFT grid are REAL, if 2, COMPLEX cpldot=if 1, the dot array is real, if 2, the dot array is complex index1=index of the first potential to be treated in the potarr1 array index2=index of the first potential to be treated in the potarr2 array mpicomm=the mpi communicator used for the summation mpi_summarize=set it to .true. if parallelisation is done over FFT mult1=number of potentials to be treated in the first set mult2=number of potentials to be treated in the second set nfft= (effective) number of FFT grid points (for this processor) npot1= third dimension of the potarr1 array npot2= third dimension of the potarr2 array nspden=number of spin-density components opt_storage: 0, if potentials are stored as V^up-up, V^dn-dn, Re[V^up-dn], Im[V^up-dn] 1, if potentials are stored as V, B_x, B_y, Bz (B=magn. field) potarr1(cplex*nfft,nspden,npot)=first array of real space potentials on FFT grid (if cplex=2 and cpldot=2, potarr1 is the array that will be complex conjugated) potarr2(cplex*nfft,nspden,npot)=second array of real space potentials on FFT grid
OUTPUT
dot(cpldot,mult1,mult2)= series of values of the dot product
SIDE EFFECTS
NOTES
Concerning storage when nspden=4:
cplex=1:
opt_storage=0: V are stored as : V^11, V^22, Re[V^12], Im[V^12] (complex, hermitian)
opt_storage=1: V are stored as : V, B_x, B_y, B_z (real)
cplex=2:
opt_storage=0: V are stored as : V^11, V^22, V^12, i.V^21 (complex)
opt_storage=1: V are stored as : V, B_x, B_y, B_z (complex)
PARENTS
scfopt
CHILDREN
timab,xmpi_sum
SOURCE
68 #if defined HAVE_CONFIG_H 69 #include "config.h" 70 #endif 71 72 #include "abi_common.h" 73 74 75 subroutine dotprodm_v(cplex,cpldot,dot,index1,index2,mpicomm,mpi_summarize,& 76 & mult1,mult2,nfft,npot1,npot2,nspden,opt_storage,potarr1,potarr2) 77 78 use defs_basis 79 use m_profiling_abi 80 use m_errors 81 use m_xmpi 82 83 !This section has been created automatically by the script Abilint (TD). 84 !Do not modify the following lines by hand. 85 #undef ABI_FUNC 86 #define ABI_FUNC 'dotprodm_v' 87 use interfaces_18_timing 88 !End of the abilint section 89 90 implicit none 91 92 !Arguments ------------------------------------ 93 !scalars 94 integer,intent(in) :: cpldot,cplex,index1,index2,mult1,mult2,nfft,npot1,npot2 95 integer,intent(in) :: nspden,opt_storage,mpicomm 96 logical, intent(in) :: mpi_summarize 97 !arrays 98 real(dp),intent(in) :: potarr1(cplex*nfft,nspden,npot1) 99 real(dp),intent(in) :: potarr2(cplex*nfft,nspden,npot2) 100 real(dp),intent(out) :: dot(cpldot,mult1,mult2) 101 102 !Local variables------------------------------- 103 !scalars 104 integer :: i1,i2,ierr,ifft,ispden 105 real(dp) :: ai,ar 106 !arrays 107 real(dp) :: tsec(2) 108 109 ! ************************************************************************* 110 111 !Real or complex inputs are coded 112 DBG_CHECK(ANY(cplex==(/1,2/)),"Wrong cplex") 113 114 !Real or complex outputs are coded 115 DBG_CHECK(ANY(cpldot==(/1,2/)),"Wrong cpldot") 116 DBG_CHECK(ANY(nspden==(/1,2,4/)),"Wrong nspden") 117 DBG_CHECK( npot1-index1-mult1 >= -1,"npot1-index1-mult1") 118 DBG_CHECK( npot2-index2-mult2 >= -1,"npot2-index2-mult2") 119 120 if(cplex==1 .or. cpldot==1)then 121 122 do i1=1,mult1 123 do i2=1,mult2 124 ar=zero 125 do ispden=1,min(nspden,2) 126 !$OMP PARALLEL DO PRIVATE(ifft) SHARED(cplex,i1,i2,index1,index2,ispden,nfft,potarr1,potarr2) REDUCTION(+:ar) 127 do ifft=1,cplex*nfft 128 ar=ar + potarr1(ifft,ispden,index1+i1-1)*potarr2(ifft,ispden,index2+i2-1) 129 end do 130 end do 131 dot(1,i1,i2)=ar 132 if (nspden==4) then 133 ar=zero 134 do ispden=3,4 135 !$OMP PARALLEL DO PRIVATE(ifft) SHARED(cplex,i1,i2,index1,index2,ispden,nfft,potarr1,potarr2) REDUCTION(+:ar) 136 do ifft=1,cplex*nfft 137 ar=ar + potarr1(ifft,ispden,index1+i1-1)*potarr2(ifft,ispden,index2+i2-1) 138 end do 139 end do 140 if (opt_storage==0) then 141 if (cplex==1) then 142 dot(1,i1,i2)=dot(1,i1,i2)+two*ar 143 else 144 dot(1,i1,i2)=dot(1,i1,i2)+ar 145 end if 146 else 147 dot(1,i1,i2)=half*(dot(1,i1,i2)+ar) 148 end if 149 end if 150 end do 151 end do 152 153 else ! if (cplex==2 .and. cpldot==2) 154 155 do i1=1,mult1 156 do i2=1,mult2 157 ar=zero ; ai=zero 158 do ispden=1,min(nspden,2) 159 !$OMP PARALLEL DO PRIVATE(ifft) SHARED(cplex,i1,i2,index1,index2,ispden,nfft,potarr1,potarr2) REDUCTION(+:ar,ai) 160 do ifft=1,nfft 161 ar=ar + potarr1(2*ifft-1,ispden,index1+i1-1)*potarr2(2*ifft-1,ispden,index2+i2-1) & 162 & + potarr1(2*ifft ,ispden,index1+i1-1)*potarr2(2*ifft ,ispden,index2+i2-1) 163 ai=ai + potarr1(2*ifft-1,ispden,index1+i1-1)*potarr2(2*ifft ,ispden,index2+i2-1) & 164 & - potarr1(2*ifft ,ispden,index1+i1-1)*potarr2(2*ifft-1,ispden,index2+i2-1) 165 end do 166 end do 167 dot(1,i1,i2)=ar ; dot(2,i1,i2)=ai 168 if (nspden==4) then 169 ar=zero 170 do ispden=3,4 171 !$OMP PARALLEL DO PRIVATE(ifft) SHARED(cplex,i1,i2,index1,index2,ispden,nfft,potarr1,potarr2) REDUCTION(+:ar,ai) 172 do ifft=1,nfft 173 ar=ar + potarr1(2*ifft-1,ispden,index1+i1-1)*potarr2(2*ifft-1,ispden,index2+i2-1) & 174 & + potarr1(2*ifft ,ispden,index1+i1-1)*potarr2(2*ifft ,ispden,index2+i2-1) 175 ai=ai + potarr1(2*ifft-1,ispden,index1+i1-1)*potarr2(2*ifft ,ispden,index2+i2-1) & 176 & - potarr1(2*ifft ,ispden,index1+i1-1)*potarr2(2*ifft-1,ispden,index2+i2-1) 177 end do 178 end do 179 if (opt_storage==0) then 180 dot(1,i1,i2)=dot(1,i1,i2)+ar 181 dot(2,i1,i2)=dot(2,i1,i2)+ai 182 else 183 dot(1,i1,i2)=half*(dot(1,i1,i2)+ar) 184 dot(2,i1,i2)=half*(dot(2,i1,i2)+ai) 185 end if 186 end if 187 end do 188 end do 189 end if 190 191 !XG030513 : MPIWF reduction (addition) on dot is needed here 192 if (mpi_summarize) then 193 call timab(48,1,tsec) 194 call xmpi_sum(dot,mpicomm ,ierr) 195 call timab(48,2,tsec) 196 end if 197 198 if(cpldot==2 .and. cplex==1)dot(2,:,:)=zero 199 200 end subroutine dotprodm_v