1c 2C$Id$ 3C 4c Common for parameters to do with convergence and common details 5c of the DFT module 6c 7c variables related to "vectors" input, 8c variables related to "convergence" input, 9c variables related to "xc" input, 10c variables related to "tolerances" input, 11c variables related to "grid" input, and 12c other misc variables. 13c 14 15c Exchange-Correlation related 16c 17c Common for xc parameters 18c Note: This is repeated in xc.fh 19c It is duplicated here to address some build issues 20c 21cold integer numfunc 22cold parameter(numfunc=65) 23#include "xc.fh" 24cc AJL/Begin/FDE 25 integer numfunc_fde 26 parameter(numfunc_fde=2) 27cc AJL/End 28c 29 character*256 title 30 character*16 grtagin 31 character*10 gridtype 32 character*8 whichssw 33 character*40 xname, cname, xcname 34cc AJL/Begin/FDE 35 character*40 tsname 36cc AJL/End 37 double precision 38 & rlshift, dampon, dampoff, levlon, levloff, diison, diisoff, 39 & rcharge, rscale, cfac, xfac, tol_rho, radius, hl_tol, 40 & e_conv, d_conv, g_conv, delta_ac, e_homo, 41cc AJL/Begin/FDE 42 & cfac_fde, xfac_fde, tsfac 43cc AJL/End 44 logical 45 & nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore, 46 & XCFIT, CDFIT, store_wght, ldelley, lcfac, nlcfac, lxfac, 47 & nlxfac, xccomb, levelshift, damp, diis, direct, oskel, 48 & oadapt, lssw, lkeeps,trunc_neigh, lb94, cs00, bqdontcare, 49 & ncap, libxcon, 50cc AJL/Begin/FDE 51 & frozemb, frozemb_fde, lcfac_fde, nlcfac_fde, lxfac_fde, 52 & nlxfac_fde, xccomb_fde 53cc AJL/End 54 integer 55 & iAOacc, iCDacc, iXCacc, itol2e, imull, iangquad, 56 & iterations, iguess, mult, noc(2), ipol, nfock, ncydp, ncysh, 57 & ncyds, idirect, noio, ndamp, idecomp, nagrid, nquad_task, 58 & nrinc, nrmax, geom, ncenters, nbf, nradpts, nang_leb_pts, 59 & nbf_ao, nbf_ao_mxprim, nbf_ao_mxang, nbf_ao_mxcont, 60 & nbf_ao_mxnbf_cn, nbf_ao_mxnbf_ce, nshells_ao, 61 & nbf_cd, nbf_cd_mxprim, nbf_cd_mxang, nbf_cd_mxcont, 62 & nbf_cd_mxnbf_cn, nbf_cd_mxnbf_ce, nshells_cd, 63 & nbf_xc, nbf_xc_mxprim, nbf_xc_mxang, nbf_xc_mxcont, 64 & nbf_xc_mxnbf_cn, nbf_xc_mxnbf_ce, nshells_xc, 65 L lxdm, 66c 67c old common handles 68c 69 & AO_bas_han, CD_bas_han, XC_bas_han, 70 , lrchi,irchi,lrdelchi,irdelchi, 71 , g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index, 72 , g_sic_dens(2), aux_ik, g_s12m,g_s12p, 73cc AJL/Begin/FDE 74 & geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang, 75 & nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, 76 & nshells_fde 77cc AJL/End 78c 79 character*256 movecs_in, movecs_out 80 character*8 movecs_guess 81 common /cdft/ 82c 83c Doubles 84c 85 & rlshift, dampon, dampoff, levlon, levloff, diison, diisoff, 86 & rcharge, rscale, cfac(numfunc), xfac(numfunc), 87 & tol_rho, radius, hl_tol, e_conv, d_conv, g_conv, 88 & delta_ac, e_homo, 89cc AJL/Begin/FDE 90 & cfac_fde(numfunc), xfac_fde(numfunc), tsfac(numfunc_fde), 91cc AJL/End 92c 93c Logicals 94c 95 & nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore, 96 & XCFIT, CDFIT, store_wght, ldelley, lcfac(numfunc), 97 , nlcfac(numfunc),lxfac(numfunc), nlxfac(numfunc), 98 , xccomb(numfunc), levelshift, damp, diis, 99 & direct, oskel, oadapt, lssw, lkeeps,trunc_neigh, 100 & lb94, cs00, bqdontcare, ncap, libxcon, 101cc AJL/Begin/FDE 102 & frozemb, frozemb_fde, lcfac_fde(numfunc), 103 & nlcfac_fde(numfunc), lxfac_fde(numfunc), 104 & nlxfac_fde(numfunc), xccomb_fde(numfunc), 105cc AJL/End 106c 107c Integers 108c 109 & iAOacc, iCDacc, iXCacc, itol2e, imull, iangquad, 110 & iterations, iguess, mult, noc, ipol, nfock, ncydp, ncysh, 111 & ncyds, idirect, noio, ndamp, idecomp, nagrid, nquad_task, 112 & nrinc, nrmax, geom, ncenters, nbf, nradpts, nang_leb_pts, 113 & nbf_ao, nbf_ao_mxprim, nbf_ao_mxang, nbf_ao_mxcont, 114 & nbf_ao_mxnbf_cn, nbf_ao_mxnbf_ce, nshells_ao, 115 & nbf_cd, nbf_cd_mxprim, nbf_cd_mxang, nbf_cd_mxcont, 116 & nbf_cd_mxnbf_cn, nbf_cd_mxnbf_ce, nshells_cd, 117 & nbf_xc, nbf_xc_mxprim, nbf_xc_mxang, nbf_xc_mxcont, 118 & nbf_xc_mxnbf_cn, nbf_xc_mxnbf_ce, nshells_xc, 119 L lxdm, 120c 121c old common handles 122c 123 & AO_bas_han, CD_bas_han, XC_bas_han, 124 , lrchi,irchi,lrdelchi,irdelchi, 125 , g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index, 126 , g_sic_dens, aux_ik, g_s12m,g_s12p, 127cc AJL/Begin/FDE 128 & geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang, 129 & nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, 130 & nshells_fde 131cc AJL/End 132c 133c Characters 134c 135 common /ccdft/ 136 & title, gridtype, xname(numfunc), cname(numfunc), 137 . xcname(numfunc), 138cc AJL/Begin/FDE 139 & tsname(numfunc_fde), 140cc AJL/End 141 & movecs_in, movecs_out, movecs_guess,whichssw 142c 143c--> old dimensions.fh 144c 145 integer MXqshells, MXrad, MXagrid, MXtheta, MXphi 146C 147 Parameter (MXqshells=90000,MXrad=999) 148 Parameter (MXagrid=48,MXtheta=MXagrid,MXphi=2*MXtheta) 149c 150c--> old quad.fh; Quadrature Points & Weights 151c 152c MX_l_ang = Lebedev max no. of pts 153c IAC_MAX = Lebedev max accuracy 154c 155 double precision 156 & bsrad_atom_type, znuc_atom_type, 157 & rpts, rwghts, aratio, costheta, sintheta, cosphi, sinphi, 158 & awghts, qrot, wa_leb, za_leb 159 logical 160 & iatype_pt_chg,leb 161 integer 162 & iqshell, nqshells, nqmax, nrad, nang, ntheta, nphi, 163 & iatype,ityp2ctr, iqrot, ntypes, 164 & max_mbf, max_pr_mbfnq, max_pr_mbf, max_pr_nq, nq_chunk, 165 & rad_cutoff,n_tot_tasks, 166 & nradin, nangin, 167 & ngridin,wradgrid 168c 169 integer MX_l_ang, IAC_MAX 170c 171 parameter(MX_l_ang = 5810, IAC_MAX = 29) 172c 173c The following parameters must match those in geomP.fh and 174c bas_staticP.fh e.g., dft_max_cent = max_cent, and 175c dft_ntags_bsmx = ntags_bsmx 176c 177#include "nwc_const.fh" 178 integer dft_ntags_bsmx, dft_max_cent, max_constr 179 parameter (dft_ntags_bsmx = 200, dft_max_cent = nw_max_atom) 180 parameter (max_constr = 10) 181 integer ncubes_type,ncubesmx 182 integer l_nxyz,k_nxyz ! MA handler 183 double precision lcube,minexp 184 integer ldiff 185 character*10 radgrid 186 187cc AJL/Begin/FDE 188 integer ldiff_fde 189 integer iatype_fde 190 logical iatype_pt_chg_fde 191 double precision bsrad_atom_type_fde, znuc_atom_type_fde 192 double precision minexp_fde 193cc AJL/End 194c 195 Common /quad/ 196c 197c Doubles 198c 199 & bsrad_atom_type(dft_ntags_bsmx), znuc_atom_type(dft_ntags_bsmx), 200cc AJL/Begin/FDE 201 & bsrad_atom_type_fde(dft_ntags_bsmx), 202 & znuc_atom_type_fde(dft_ntags_bsmx), 203cc AJL/End 204 & rpts(MXrad,dft_ntags_bsmx), rwghts(MXrad,dft_ntags_bsmx), 205 & aratio(dft_ntags_bsmx,dft_ntags_bsmx), costheta(MXtheta,MXagrid), 206 & sintheta(MXtheta,MXagrid), cosphi(MXphi,MXagrid), 207 & sinphi(MXphi,MXagrid), awghts(MXtheta,MXagrid), qrot(3,3), 208 & wa_leb(MX_l_ang,IAC_MAX), za_leb(3,MX_l_ang,IAC_MAX), 209 , lcube(dft_ntags_bsmx),minexp(dft_max_cent), 210cc AJL/Begin/FDE 211 & minexp_fde(dft_max_cent), 212cc AJL/End 213c 214c Logicals 215c 216 & iatype_pt_chg(dft_max_cent), leb, 217cc AJL/Begin/FDE 218 & iatype_pt_chg_fde(dft_max_cent), 219cc AJL/End 220c 221c Integers 222c 223 & iqshell(4,MXqshells), nqshells, nqmax, 224 & nrad(dft_ntags_bsmx), nang(dft_ntags_bsmx), 225 & ntheta(MXagrid), nphi(MXagrid), iatype(dft_max_cent), iqrot, 226 & ntypes, max_mbf, max_pr_mbfnq, max_pr_mbf, max_pr_nq, nq_chunk, 227 & rad_cutoff(2,dft_max_cent),n_tot_tasks, 228 & nradin(dft_ntags_bsmx), nangin(dft_ntags_bsmx), 229 & grtagin(dft_ntags_bsmx),ngridin, 230 . l_nxyz,k_nxyz,ityp2ctr(dft_ntags_bsmx),wradgrid, 231 . ncubes_type(nw_max_atom),ncubesmx,ldiff(dft_max_cent), 232cc AJL/Begin/FDE 233 & iatype_fde(dft_max_cent), ldiff_fde(dft_max_cent), 234cc AJL/End 235c 236c char 237c 238 . radgrid 239Cedo character*10 radgrids(6) 240Cedo data radgrids /'eumac','murakn','tarad','gausslag','gcinterv', 241Cedo ,'rlindh'/ 242 243