1Makefile 2addqdep.f90 3allocatecoulomb.f90 4allocatediag.fortran90 5allocatenebarrays.f90 6allocatenono.fortran90 7allocatepure.fortran90 8allocatesubgraph.f90 9allocatexbo.f90 10am.f90 11assessocc.fortran90 12atomcharge.f90 13avepress.f90 14avetemp.f90 15bldnewH.f90 16bldnewHS.f90 17bldnewHS_sp.f90 18bldspinH.f90 19bm.f90 20bodirect.fortran90 21caselist.f90 22conjgradient.f90 23constants_mod.f90 24coulomb_ewald.f90 25coulomb_oldskool.f90 26coulomb_rspace.f90 27coulombarray.f90 28coultailcoef.f90 29dbcsr_var_mod.f90 30deallocateall.f90 31deallocatecoulomb.f90 32deallocatediag.fortran90 33deallocatenebarrays.f90 34deallocatenono.fortran90 35deallocatepure.fortran90 36deallocatesubgraph.f90 37deallocatexbo.f90 38deorthomyrho.fortran90 39dfda.f90 40dfdb.f90 41dfdr.f90 42dgspdr.f90 43diagarray.f90 44diagmyh.fortran90 45dosfit.f90 46dosfit.f90.orig 47dslmmpda.f90 48dslmmpdb.f90 49dtlmmpda.f90 50dtlmmpdb.f90 51dunivscaling.f90 52dunivscaling_function.f90 53dwignerddb.f90 54entropy.fortran90 55factorial.f90 56fcoulnono.f90 57fermiallocate.f90 58fermicommon.f90 59fermideallocate.f90 60fermiexpans.fortran90 61filelist.dat 62fspinnono.f90 63gaussrn.f90 64genX.fortran90 65gershgorin.f90 66getbndfil.f90 67getcoule.f90 68getdeltaq.f90 69getdeltaspin.f90 70getdensity.f90 71gethdim.f90 72getke.f90 73getmatindlist.f90 74getmaxf.f90 75getmdf.f90 76getpressure.f90 77getrho.f90 78getspinE.f90 79getspinE_zero.f90 80gradH.f90 81gradH_sp.f90 82homolumo.f90 83ifrestart.f90 84init_dbcsr.f90 85initcoulomb.f90 86initialv.f90 87initrng.fortran90 88initshockcomp.f90 89kbldnewh.f90 90kbldnewh.f90.fast 91kbldnewh.f90.slow 92kbodirect.fortran90 93kbodirect.fortran90.f90 94kdiagmyh.fortran90 95kgetdos.f90 96kgetrho.f90 97kgradH.f90 98kspacearray.f90 99latte.fortran90 100matrixio.f90 101mdarray.f90 102mofit.f90 103msrelax.f90 104myprecision.fortran90 105neblist_cell.f90 106neblistarray.f90 107neblists.f90 108newkbldnewh.f90 109nnz.f90 110noelec.f90 111nonoarray.f90 112norms.f90 113nptrescale.f90 114nvtNH.f90 115nvtandersen.f90 116nvtandersen.f90.em 117nvtlangevin.f90 118nvtrescale.f90 119orthomyH.fortran90 120orthomyrho.fortran90 121pairpot.f90 122panic.f90 123parafileopen.fortran90 124parawrite.fortran90 125pbc.fortran90 126plot_ppot.f90 127plot_univ.f90 128ppotarray.f90 129printsparse.f90 130propchempot_xbo.f90 131propspins_xbo.f90 132pulay.fortran90 133purearray.f90 134qconsistency.f90 135qneutral.f90 136readcontrols.f90 137readcr.f90 138readmdcontroller.f90 139readppot.f90 140readrestart.fortran90 141readtb.f90 142relaxcommon.f90 143resetprodhd.f90 144restartarray.f90 145rhozero.f90 146setuparray.f90 147shiftH.f90 148shockcomp.f90 149shutdown_dbcsr.f90 150slmmp.f90 151solvematcg.fortran90 152solvematcg_sparse.fortran90 153solvematlapack.fortran90 154sp2T.fortran90 155sp2dbcsr.f90 156sp2fermi.fortran90 157sp2fermi_init.fortran90 158sp2gap.fortran90 159sp2gap_setup.fortran90 160sp2pure.fortran90 161sp2pure_sparse.fortran90 162sp2pure_sparse_parallel.f90 163sp2pure_sparse_parallel_simple.f90 164sp2pure_subgraph_parallel.f90 165sparsearray.f90 166sparsemath.f90 167sparsemath.ps 168sparsesp2.f90 169spinarray.f90 170spinrhodirect.f90 171stdescent.f90 172subgraph.f90 173subgraphsp2.f90 174summary.f90 175tbmd.f90 176tbmd.f90.em 177timer_mod.f90 178tlmmp.f90 179toteng.f90 180toteng.f90.new 181univarray.f90 182univscaling.f90 183univscaling_function.f90 184univtailcoef.f90 185vdwtailcoef.f90 186velverlet.f90 187virialarray.f90 188wignerd.f90 189wrtcfgs.fortran90 190wrtrestart.fortran90 191wrtrestart.fortran90.f90 192xbo.f90 193xboarray.f90 194