TABLE OF CONTENTS
ABINIT/wvl_nhatgrid [ Functions ]
NAME
wvl_nhatgrid
FUNCTION
Determine parts of the rectangular (fine) grid that are contained inside spheres around atoms (used to compute n_hat density). If corresponding option is selected, compute also g_l(r)*Y_lm(r) (and derivatives) on this grid (g_l=radial shape function).
COPYRIGHT
Copyright (C) 2011-2018 ABINIT group (T Rangel) 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
OUTPUT
pawfgrtab(natom)%ifftsph(nfgd)=FFT index (fine grid) of a points in paw spheres around each atom
pawfgrtab(natom)%nfgd= number of (fine grid) FFT points in paw spheres around atoms
if (optgr0==1)
pawfgrtab(natom)%gylm(nfgd,l_size**2)= g_l(r)*Y_lm(r) around each atom
if (optgr1==1)
pawfgrtab(natom)%gylmgr(3,nfgd,l_size**2)= derivatives of g_l(r)*Y_lm(r) wrt cart. coordinates
if (optgr2==1)
pawfgrtab(natom)%gylmgr2(6,nfgd,l_size**2)= second derivatives of g_l(r)*Y_lm(r) wrt cart. coordinates
if (optrad==1)
pawfgrtab(natom)%rfgd(3,nfgd)= coordinates of r-r_atom around each atom
PARENTS
afterscfloop,scfcv
CHILDREN
pawgylm,pawrfgd_wvl,timab,xred2xcart
SOURCE
41 #if defined HAVE_CONFIG_H 42 #include "config.h" 43 #endif 44 45 #include "abi_common.h" 46 47 !PENDING: ADD PARALELLISM OVER ATOMS: 48 !COPY NHATGRID 49 50 subroutine wvl_nhatgrid(atindx1,geocode,h,i3s,natom,natom_tot,& 51 & nattyp,ntypat,n1,n1i,n2,n2i,n3,n3pi,optcut,optgr0,optgr1,optgr2,optrad,& 52 & pawfgrtab,pawtab,psppar,rprimd,shift,xred) 53 54 use defs_basis 55 use m_profiling_abi 56 use m_errors 57 58 use m_geometry, only : xred2xcart 59 use m_pawtab, only : pawtab_type 60 use m_pawfgrtab, only : pawfgrtab_type 61 use m_paw_finegrid, only : pawgylm, pawrfgd_wvl 62 63 !This section has been created automatically by the script Abilint (TD). 64 !Do not modify the following lines by hand. 65 #undef ABI_FUNC 66 #define ABI_FUNC 'wvl_nhatgrid' 67 use interfaces_18_timing 68 !End of the abilint section 69 70 implicit none 71 72 !Arguments --------------------------------------------- 73 !scalars 74 integer,intent(in) :: i3s,natom,natom_tot,ntypat,optcut,optgr0,optgr1,optgr2,optrad 75 integer,intent(in) :: n1,n2,n3,n1i,n2i,n3pi,shift 76 real(dp),intent(in) :: h(3) 77 character(1),intent(in) :: geocode 78 !integer,intent(in),optional :: mpi_comm_wvl 79 !arrays 80 integer,intent(in) :: atindx1(natom),nattyp(ntypat) 81 real(dp),intent(in) :: psppar(0:4,0:6,ntypat),rprimd(3,3) 82 real(dp),intent(inout) :: xred(3,natom) 83 type(pawfgrtab_type),intent(inout) :: pawfgrtab(natom) 84 type(pawtab_type),intent(in) :: pawtab(ntypat) 85 86 !Local variables ------------------------------ 87 !scalars 88 !buffer to be added at the end of the last dimension of an array to control bounds_check 89 integer :: iat,iatm,iatom,iatom_tot,itypat,lm_size,nfgd 90 real(dp) :: rloc,rshp,xcart(3,natom) 91 !arrays 92 integer,allocatable :: ifftsph_tmp(:) 93 real(dp) :: hh(3) !fine grid spacing for wavelets 94 real(dp) :: tsec(2) 95 real(dp),allocatable :: rfgd_tmp(:,:) 96 97 ! ************************************************************************* 98 99 DBG_ENTER("COLL") 100 101 #if !defined HAVE_BIGDFT 102 BIGDFT_NOTENABLED_ERROR() 103 #endif 104 105 call timab(559,1,tsec) 106 107 !Set up parallelism for wvl 108 !for debug: use me_wvl=xmpi_comm_rank(MPI_COMM_WORLD) 109 !if (present(mpi_comm_wvl)) then 110 !me_wvl=xmpi_comm_rank(mpi_comm_wvl) 111 !nproc_wvl=xmpi_comm_size(mpi_comm_wvl) 112 !else 113 !me_wvl=0;nproc_wvl=1 114 !end if 115 !Pending: parallelism over atoms: see nhatgrid 116 117 if (natom_tot<natom) then ! This test has to be remove when natom_tot is used 118 MSG_BUG(' natom_tot<natom !') 119 end if 120 121 !Fine grid 122 hh(:)=0.5d0*h(:) 123 124 !Compute xcart from xred 125 call xred2xcart(natom,rprimd,xcart,xred) 126 127 !Loop over types of atom 128 iatm=0 129 do itypat=1,ntypat 130 131 rloc=psppar(0,0,itypat) 132 if (optcut==1) then 133 rshp=pawtab(itypat)%rpaw 134 else 135 rshp=pawtab(itypat)%rshp 136 end if 137 138 ! Loop over atoms 139 do iat=1,nattyp(itypat) 140 iatm=iatm+1;iatom=atindx1(iatm) 141 iatom_tot=iatom; !if (paral_atom) iatom_tot=my_atmtab(iatom) 142 lm_size=pawfgrtab(iatom)%l_size**2 143 144 ! Determine FFT points and r-R vectors around the atom 145 call pawrfgd_wvl(geocode,hh,ifftsph_tmp,i3s,n1,n1i,n2,n2i,n3,n3pi,nfgd,rshp,rloc,& 146 & rfgd_tmp,shift,xcart(:,iatom_tot)) 147 148 ! Allocate arrays defining sphere (and related data) around current atom 149 if (allocated(pawfgrtab(iatom)%ifftsph)) then 150 ABI_DEALLOCATE(pawfgrtab(iatom)%ifftsph) 151 end if 152 ABI_ALLOCATE(pawfgrtab(iatom)%ifftsph,(nfgd)) 153 pawfgrtab(iatom)%nfgd=nfgd 154 pawfgrtab(iatom)%ifftsph(1:nfgd)=ifftsph_tmp(1:nfgd) 155 156 if (optrad==1) then 157 if (allocated(pawfgrtab(iatom)%rfgd)) then 158 ABI_DEALLOCATE(pawfgrtab(iatom)%rfgd) 159 end if 160 ABI_ALLOCATE(pawfgrtab(iatom)%rfgd,(3,nfgd)) 161 pawfgrtab(iatom)%rfgd_allocated=1 162 pawfgrtab(iatom)%rfgd(1:3,1:nfgd)=rfgd_tmp(1:3,1:nfgd) 163 end if 164 165 if (optgr0==1) then 166 if (allocated(pawfgrtab(iatom)%gylm)) then 167 ABI_DEALLOCATE(pawfgrtab(iatom)%gylm) 168 end if 169 ABI_ALLOCATE(pawfgrtab(iatom)%gylm,(nfgd,lm_size)) 170 pawfgrtab(iatom)%gylm_allocated=1 171 end if 172 173 if (optgr1==1) then 174 if (allocated(pawfgrtab(iatom)%gylmgr)) then 175 ABI_DEALLOCATE(pawfgrtab(iatom)%gylmgr) 176 end if 177 ABI_ALLOCATE(pawfgrtab(iatom)%gylmgr,(3,nfgd,lm_size)) 178 pawfgrtab(iatom)%gylmgr_allocated=1 179 end if 180 181 if (optgr2==1) then 182 if (allocated(pawfgrtab(iatom)%gylmgr2)) then 183 ABI_DEALLOCATE(pawfgrtab(iatom)%gylmgr2) 184 end if 185 ABI_ALLOCATE(pawfgrtab(iatom)%gylmgr2,(6,nfgd,lm_size)) 186 pawfgrtab(iatom)%gylmgr2_allocated=1 187 end if 188 189 ! Calculate g_l(r-R)*Y_lm(r-R) for each r around the atom R 190 if (optgr0+optgr1+optgr2>0) then 191 call pawgylm(pawfgrtab(iatom)%gylm,pawfgrtab(iatom)%gylmgr,pawfgrtab(iatom)%gylmgr2,& 192 & lm_size,nfgd,optgr0,optgr1,optgr2,pawtab(itypat),rfgd_tmp(:,1:nfgd)) 193 end if 194 195 ! End loops over types/atoms 196 ABI_DEALLOCATE(ifftsph_tmp) 197 ABI_DEALLOCATE(rfgd_tmp) 198 end do 199 end do 200 201 call timab(559,2,tsec) 202 203 DBG_EXIT("COLL") 204 205 end subroutine wvl_nhatgrid