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Force_Stress.jl
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Force_Stress.jl
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###include("Crystal.jl")
###include("DFToutMod.jl")
#using XMLDict
"""
module Force_Stress
Module for calculating force and stress
"""
module Force_Stress
"""
Scripts to calculate force and stress
"""
#calc for testing non-autodiff forces only
#using Calculus
using Base.Threads
import Base.Threads.@spawn
using FFTW
using LinearAlgebra
using ForwardDiff
#using ReverseDiff
###using Optim
using LineSearches
using ..CrystalMod:crystal
using ..CrystalMod:makecrys
using ..Utility:reshape_vec
using ..Utility:inv_reshape_vec
using LoopVectorization
using ..CalcTB:calc_tb_fast
#using ..CalcTB:calc_tb_lowmem
#using ..CalcTB:calc_tb_lowmem2
using ..CalcTB:calc_tb_LV
using ..CrystalMod:distances_etc_3bdy_parallel
using ..CrystalMod:distances_etc_3bdy_parallel_LV
using ..CrystalMod:get_dist
using ..TB:calc_energy_charge_fft
using ..TB:tb_crys
using ..TB:types_energy
using ..TB:make_kgrid
using ..TB:get_dq
using ..TB:get_h1
using ..TB:ewald_energy
using ..CalcTB:calc_frontier
using ..CalcTB:distances_etc_3bdy_parallel
using ..CalcTB:cutoff2X
using ..CalcTB:cutoff3bX
using ..Ewald:electrostatics_getgamma
using ..Ewald:estimate_best_kappa
using ..SCF:scf_energy
using ..BandTools:gaussian
using ..CrystalMod:get_grid
using ..TB:get_spin_h1
using ..TB:magnetic_energy
export get_energy_force_stress
#export relax_structure
"""
function get_energy_force_stress(crys::crystal, database; smearing = 0.01, grid = missing)
Get force and stress, non-fft algorithm. Generally use the fft algorithm.
`return energy_tot, f_cart, stress`
Returns Ryd units. Generally users should use the `scf_energy_force_stress` function
Uses automatic differentation for gradient.
"""
function get_energy_force_stress(crys::crystal, database; smearing = 0.01, grid = missing, nspin=1, repel=true)
# println("crys")
# tbc = []
tbc = calc_tb_LV(crys, database)
return get_energy_force_stress_fft(tbc, database, do_scf=tbc.scf, grid = grid, smearing=smearing, nspin=nspin, repel=repel)
end
"""
function get_energy_force_stress(crys::crystal, database; smearing = 0.01, grid = missing)
Get force and stress, non-fft algorithm
"""
function get_energy_force_stress_NOFFT(tbc::tb_crys, database; do_scf=false, smearing = 0.01, grid = missing, e_den0=missing, vv = missing, cs = 4)
if tbc.nspin == 2
nspin = 2
elseif size(tbc.eden)[1] == 2
nspin = 2
else
nspin = 1
end
println("nspin $nspin")
if ismissing(grid)
grid = get_grid(tbc.crys)
end
kgrid, kweights = make_kgrid(grid)
nk = size(kgrid)[1]
println("safe")
@time tooshort, energy_tot = safe_mode_energy(tbc.crys, database)
if !(tooshort)
if !ismissing(vv)
VECTS, VALS, efermi = vv
energy_tot = 0.0
else
#prepare eigenvectors / values
error_flag = false
if do_scf
energy_tot, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc, smearing=smearing, grid=grid, e_den0=e_den0, conv_thr = 1e-6, nspin=nspin, verbose=false)
else
energy_tot, efermi, e_den, VECTS, VALS, error_flag = calc_energy_charge_fft(tbc, grid=grid, smearing=smearing)
end
if error_flag
println("warning, trouble with eigenvectors/vals in initial step get_energy_force_stress")
end
end
h1, dq = get_h1(tbc)
if tbc.nspin == 2 || tbc.tb.scfspin
println("get_spin_h1")
h1spin = get_spin_h1(tbc)
else
h1spin = zeros(2,tbc.tb.nwan, tbc.tb.nwan)
end
# println("energy_tot $energy_tot")
OCCS = gaussian.(VALS.-efermi, smearing)
# println("sum occs NOFFT ", sum(OCCS))
end
ct = deepcopy(tbc.crys)
# function f(x::Vector)
function f(x)
println("begin")
@time begin
T=typeof(x[1])
x_r, x_r_strain = reshape_vec(x, ct.nat, strain_mode=true)
A = ct.A * (I(3) + x_r_strain)
#A = deepcopy(ct.A)
crys_dual = makecrys( A , ct.coords + x_r, ct.types, units="Bohr")
#this deals with cases where the distances between atoms become very short, which can happen during relaxations
#currently we just have an artificial repulsive force in this case
if tooshort
tooshort, energy_short = safe_mode_energy(crys_dual, database, var_type=T)
return energy_short
end
if database["scf"] == true
scf = true
kappa = estimate_best_kappa(ct.A)
gamma_dual, background_charge_correction = electrostatics_getgamma(crys_dual, kappa=kappa)
else
scf = false
gamma_dual=zeros(T, ct.nat,ct.nat)
background_charge_correction=0.0
end
end
# println("dual")
# tbc_dual = calc_tb_fast(crys_dual, database; verbose=false, var_type=T, use_threebody=true, use_threebody_onsite=true, gamma=gamma_dual, check_frontier=true)
@time tbc_dual = calc_tb_LV(crys_dual, database; verbose=false, var_type=T, use_threebody=true, use_threebody_onsite=true, gamma=gamma_dual,background_charge_correction=background_charge_correction, check_frontier=true, DIST=DIST)
nwan = tbc.tb.nwan
hk = zeros(Complex{T}, nwan, nwan)
hk0 = zeros(Complex{T}, nwan, nwan)
hka = zeros(Complex{T}, nwan, nwan)
sk = zeros(Complex{T}, nwan, nwan)
twopi_i = -1.0im*2.0*pi
VALS0 = zeros(T, nk, nwan, nspin)
println("aft")
#analytic fourier transform
@time for k = 1:nk
#vect, vals, hk, sk, vals0 = Hk(hktemp, sktemp, tbc.tb, grid[k,:])
hk0[:,:] .= 0.0
sk[:,:] .= 0.0
kmat = repeat(kgrid[k,:]', tbc.tb.nr,1)
exp_ikr = exp.(twopi_i * sum(kmat .* tbc.tb.ind_arr,dims=2))
for m in 1:tbc.tb.nwan
for n in 1:tbc.tb.nwan
if tbc.tb.nspin == 2
hk0[m,n] = tbc_dual.tb.H[spin,m,n,:]'*exp_ikr[:]
else
hk0[m,n] = tbc_dual.tb.H[1,m,n,:]'*exp_ikr[:]
end
sk[m,n] = tbc_dual.tb.S[m,n,:]'*exp_ikr[:]
end
end
hk0 = 0.5*(hk0 + hk0')
sk = 0.5*(sk + sk')
for spin = 1:nspin
hk0t = deepcopy(hk0)
if scf
hk0t = hk0t + h1 .* sk
end
if tbc.tb.scfspin || tbc.tb.nspin == 2
hk0t += sk .* h1spin[spin, :,:]
end
for a = 1:nwan
hka[:,:] = hk0t - ( VALS[k,a, spin] ) * sk
#hka[:,:] = hk0 - ( VALS[k,a] ) * sk
VALS0[k,a,spin] += real.(VECTS[k,spin, :,a]'*hka*VECTS[k,spin, :,a])
end
end
end
energy0 = sum(OCCS .* VALS0) / nk * 2.0
if scf
eewald, pot = ewald_energy(crys_dual, gamma_dual, background_charge_correction, dq)
else
eewald = 0.0
end
if tbc.tb.scfspin
energy_magnetic = magnetic_energy(tbc)
else
energy_magnetic = 0.0
end
etypes = types_energy(tbc.crys)
#this needs smearing energy?
return energy0 + etypes + eewald + energy_magnetic
end
# x0 = inv_reshape_vec(ct.coords, ct.nat)
R_keep, R_keep_ab, array_ind3, array_floats3, dist_arr, c_zero, dmin_types, dmin_types3, Rind = distances_etc_3bdy_parallel(ct,cutoff2X,cutoff3bX,var_type=Float64, return_floats=false)
DIST = R_keep, R_keep_ab, array_ind3, c_zero, dmin_types, dmin_types3, Rind
chunksize=min(cs, 3*ct.nat + 6)
cfg = ForwardDiff.GradientConfig(f, zeros(3*ct.nat + 6), ForwardDiff.Chunk{chunksize}())
println("grad")
@time g = ForwardDiff.gradient(f, zeros(3*ct.nat + 6) )
# g = Zygote.gradient(f, zeros(3*ct.nat + 6))
# g = zeros(3*ct.nat + 6)
# ReverseDiff.gradient!(g, f, zeros(3*ct.nat + 6) )
x, stress = reshape_vec(g, ct.nat)
f_cart = -1.0 * x
f_cart = f_cart * inv(ct.A)' / nspin
stress = -stress / abs(det(ct.A)) / nspin
for i = 1:3
for j = 1:3
if abs(stress[i,j]) < 1e-12
stress[i,j] = 0.0
end
end
end
return energy_tot, f_cart, stress
end
#primarily for testing
"""
function finite_diff(crys::crystal, database, ind1, ind2; stress_mode=false, step = 0.0002, smearing = 0.01, grid = missing)
Finite differences force/stress, for testing.
# Arguments
- `crys::crystal` Crystal structure
- `database` Database of fitting coefficents.
- `ind1` atom index for first stress index
- `ind2` cartesian index or second stress index
- `stress_mode=false` true for stress, otherwise force.
- `step = 0.0002` step_size for finite steps.
- `smearing = 0.01` smearing energy
- `grid = missing` kpoint grid
"""
function finite_diff(crys::crystal, database, ind1, ind2; stress_mode=false, step = 0.0002, smearing = 0.01, grid = missing, nspin=1, repel=true, tot_charge=0.0)
if ismissing(grid)
grid = get_grid(crys)
end
tbc0 = calc_tb_LV(crys, database, verbose=false, check_frontier=false, repel=repel, tot_charge=tot_charge)
tbc0.tot_charge=tot_charge
energy_tot0, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc0, smearing=smearing, grid=grid, conv_thr = 1e-10, nspin=nspin, verbose=false, mixing_mode=:simple, mix=0.01, use_sym=false)
if stress_mode == false
println("force mode")
crys1 = deepcopy(crys)
cart1 = crys1.coords * crys1.A
cart1[ind1, ind2] += step
crys1.coords[:,:] = cart1 * inv(crys1.A)
tbc1 = calc_tb_LV(crys1, database, verbose=false, check_frontier=false, repel=repel)
tbc1.tot_charge=tot_charge
energy_tot1, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc1, smearing=smearing, grid=grid, conv_thr = 1e-10, nspin=nspin, verbose=false, mixing_mode=:simple, mix=0.01, use_sym=false)
crys2 = deepcopy(crys)
cart2 = crys2.coords * crys2.A
cart2[ind1, ind2] -= step
crys2.coords[:,:] = cart2 * inv(crys2.A)
tbc2 = calc_tb_LV(crys2, database, verbose=false, check_frontier=false, repel=repel)
tbc2.tot_charge=tot_charge
energy_tot2, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc2, smearing=smearing, grid=grid, conv_thr = 1e-10, nspin=nspin, verbose=false, mixing_mode=:simple, mix=0.01, use_sym=false)
force = - (energy_tot1 - energy_tot2) / (2 * step)
return energy_tot0, force
else
println("stress mode")
crys1 = deepcopy(crys)
strain = zeros(3,3)
strain[ind1,ind2] = step
strain[ind2,ind1] = step
crys1.A[:,:] = crys1.A *(I(3) + strain)
tbc1 = calc_tb_LV(crys1, database, verbose=false, check_frontier=false, repel=repel)
tbc1.tot_charge=tot_charge
energy_tot1, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc1, smearing=smearing, grid=grid, conv_thr = 1e-7, nspin=nspin, verbose=false, mixing_mode=:simple, mix=0.01, use_sym=false)
crys2 = deepcopy(crys)
strain = zeros(3,3)
strain[ind1,ind2] = -step
strain[ind2,ind1] = -step
crys2.A[:,:] = crys2.A *(I(3) + strain)
tbc2 = calc_tb_LV(crys2, database, verbose=false, check_frontier=false, repel=repel)
tbc2.tot_charge=tot_charge
energy_tot2, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc2, smearing=smearing, grid=grid, conv_thr = 1e-7, nspin=nspin, verbose=false, mixing_mode=:simple, mix=0.01, use_sym=false)
stress = -1.0* (energy_tot1 - energy_tot2) / (2 * step) / abs(det(crys.A))
if ind1 != ind2
stress = stress / 2.0
end
return energy_tot0, stress
end
end
function cell_force(A, stress)
stress = (stress + stress')/2.0
# println("cf stress ", stress)
# println("cf A ", A)
Ainv = inv(A)
cf = zeros(3,3)
for j= 1:3
for i = 1:3
cf[i,j] = sum(Ainv[j,:].*stress[i,:])
end
end
return cf * abs(det(A))
end
"""
function safe_mode_energy(crys::crystal, database; var_type=Float64)
Relaxation can accidently lead to very small atom-atom distances during the relaxation precedure if too large of step is taken. This function is a repulsive energy
function at short range to make sure the relaxtion doesn't get stuck at very short distances
where the fitting doesn't apply.
"""
function safe_mode_energy(crys::crystal, database; var_type=Float64, check=true, DIST=missing)
# return false, 10.0
#println("safemode dist")
if !ismissing(DIST)
R_keep, R_keep_ab, array_ind3, c_zero, dmin_types, dmin_types3 = DIST
else
diststuff = distances_etc_3bdy_parallel(crys,10.0, 0.0, var_type=var_type, return_floats=false)
R_keep, R_keep_ab, array_ind3, array_floats3, dist_arr, c_zero, dmin_types, dmin_types3 = diststuff
end
nkeep = size(R_keep_ab)[1]
energy = 1.0
tooshort = false
warned = zeros(Bool, crys.nat)
At = (crys.A)'
#println("loop ")
nkeep_ab = size(R_keep_ab)[1]
T = eltype(crys.A)
ENERGY = ones(T, nthreads())
@threads for c = 1:nkeep_ab
id = threadid()
cind = R_keep_ab[c,1]
a1 = R_keep_ab[c,2]
a2 = R_keep_ab[c,3]
t1 = crys.stypes[a1]
t2 = crys.stypes[a2]
dmin = database[(t1,t2)].min_dist * 0.979
# @time for a1 = 1:crys.nat
# for a2 = 1:crys.nat
# for c = 1:nkeep
# cind = R_keep_ab[c,1]
dist_a, lmn = get_dist(a1,a2, R_keep_ab[c,4:6], crys, At)
# if dist_arr[a1,a2,cind,1] < dmin*2 && dist_arr[a1,a2,cind,1] > 1e-7
if dist_a < dmin*2.5 && dist_a > 1e-7
ENERGY[id] += 0.1/dist_a
end
# if dist_arr[a1,a2,cind,1] < dmin*1.01999 && dist_arr[a1,a2,cind,1] > 1e-7
# if dist_arr[a1,a2,cind,1] < dmin*1.02 && dist_arr[a1,a2,cind,1] > 1e-7
if dist_a < dmin*1.02 && dist_a > 1e-7
tooshort = true
# energy += 0.02 * (dist_arr[a1,a2,cind,1] - dmin)^2 + 0.3 * abs(dist_arr[a1,a2,cind,1] - dmin)
ENERGY[id] += 0.05 * (dist_a - dmin)^2 + 0.5 * abs(dist_a - dmin)
if var_type == Float64 && warned[a1] == false
println("WARNING, SAFE MODE $a1 $t1 $a2 $t2 $c ", dist_a)
warned[a1] = true
end
end
end
energy = sum(ENERGY)
# println("if")
if tooshort
println("WARNING, safe mode activated, minimum distances < fitting data * 0.98")
return tooshort, energy
elseif check==true
#violation_list, vio_bool = calc_frontier(crys, database, test_frontier=true, diststuff=diststuff, verbose=false)
violation_list, vio_bool = calc_frontier(crys, database, test_frontier=true, verbose=false, diststuff=DIST)
# println("vio_vool $vio_bool")
if vio_bool == false
println("ACTIVATE SAFE MODE")
return true, energy
else
return false, energy
end
else
return tooshort, energy
end
end
##############################################################################################################
"""
function get_energy_force_stress_fft(tbc::tb_crys, database; do_scf=false, smearing = 0.01, grid = missing, e_den0=missing, vv = missing)
Calculate energy/force/stress using fft algorithm. Users should use `scf_energy_force_stress`, which calls this. Uses automatic differentation for jacobian.
"""
function get_energy_force_stress_fft(tbc::tb_crys, database; do_scf=false, smearing = 0.01, grid = missing, e_den0=missing, vv = missing, nspin = 1, repel=true)
# println("get_energy_force_stress_fft")
do_scf = true
FloatX = Float32
#FloatX = Float64
ct = deepcopy(tbc.crys)
#println("dist")
begin
R_keep, R_keep_ab, array_ind3, array_floats3, dist_arr, c_zero, dmin_types, dmin_types3, Rind = distances_etc_3bdy_parallel(ct,cutoff2X,cutoff3bX,var_type=FloatX, return_floats=false)
DIST = R_keep, R_keep_ab, array_ind3, c_zero, dmin_types, dmin_types3, Rind
end
if ismissing(grid)
grid = get_grid(tbc.crys)
end
kgrid, kweights = make_kgrid(grid)
nk = size(kgrid)[1]
# println("get_energy_force_stress_fft2")
#println("test safe get_energy_force_stress_fft")
tooshort, energy_tot = safe_mode_energy(tbc.crys, database, DIST=DIST)
if tooshort ##########################
println("safemode")
function f(x :: Vector)
T=typeof(x[1])
x_r, x_r_strain = reshape_vec(x, ct.nat, strain_mode=true)
A = ct.A * (I(3) + x_r_strain)
crys_dual = makecrys( A , ct.coords + x_r, ct.types, units="Bohr")
tooshort, energy_short = safe_mode_energy(crys_dual, database, var_type=T, check=false)
return energy_short
end
garr = ForwardDiff.gradient(f, zeros(3*ct.nat + 6) )
else #not too short ##################
# println("not too ")
scf = database["scf"]
# println("scf ", scf)
if !(tooshort)
if !ismissing(vv)
VECTS, VALS, efermi = vv
energy_tot = 0.0
if !ismissing(e_den0)
e_den = e_den0
else
e_den = tbc.eden
end
else
#prepare eigenvectors / values
error_flag = false
if do_scf
# println("do_scf")
energy_tot, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc, smearing=smearing, grid=grid, e_den0=e_den0, conv_thr = 1e-8, nspin=nspin, verbose=false, use_sym=false)
else
# println("calc_energy_charge_fft")
energy_tot, efermi, e_den, VECTS, VALS, error_flag = calc_energy_charge_fft(tbc, grid=grid, smearing=smearing)
end
if error_flag
println("warning, trouble with eigenvectors/vals in initial step get_energy_force_stress")
end
end
h1, dq = get_h1(tbc, e_den)
if nspin == 2
h1spin = get_spin_h1(tbc, e_den)
else
h1spin = zeros(2,tbc.tb.nwan, tbc.tb.nwan)
end
OCCS = gaussian.(VALS.-efermi, smearing)
end
# println("sum OCCS get_energy_force_stress_fft ", sum(OCCS))
#println("shrink")
begin
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .| (abs.(tbc.tb.S) .> 1e-7)
num_nonzero = sum(ht)
nz_arr = zeros(Int64, num_nonzero)
counter = 0
for i = 1:tbc.tb.nwan * tbc.tb.nwan * tbc.tb.nr
if ht[i] == 1
counter += 1
nz_arr[counter] = i
end
end
size_ret = num_nonzero
# println("counter $counter size_ret $size_ret normal ", prod(size(tbc.tb.H)))
end
#size_ret = tbc.tb.nwan * tbc.tb.nwan * tbc.tb.nr
if database["scf"] == true
scf = true
else
scf = false
end
dontcheck, sum_repel = calc_tb_LV(ct, database; check_only=true, use_threebody=true, use_threebody_onsite=true, DIST=DIST, verbose=false)
dontcheck = dontcheck && sum_repel
# println("dontcheck $dontcheck")
function ham(x :: Vector)
begin
T=typeof(x[1])
x_r, x_r_strain = reshape_vec(x, ct.nat, strain_mode=true)
A = FloatX.(ct.A) * (I(3) + x_r_strain)
crys_dual = makecrys( A , ct.coords + x_r, ct.types, units="Bohr")
# gamma_dual=zeros(T, ct.nat,ct.nat)
tbc_dual = calc_tb_LV(crys_dual, database; verbose=true, var_type=T, use_threebody=true, use_threebody_onsite=true, gamma=zeros(T, ct.nat,ct.nat) , check_frontier= !dontcheck, repel=repel, DIST=DIST)
begin
ret = zeros(T, size_ret * 2 + 1)
ret[1:size_ret] = real.(tbc_dual.tb.H[1,:,:,:][nz_arr])
ret[size_ret+1:size_ret*2] = real.(tbc_dual.tb.S[nz_arr])
end
end
return ret
end
function ew(x :: Vector)
# println("ew top")
T=typeof(x[1])
ret = zeros(T, 1)
x_r, x_r_strain = reshape_vec(x, ct.nat, strain_mode=true)
A = FloatX.(ct.A) * (I(3) + x_r_strain)
crys_dual = makecrys( A , ct.coords + x_r, ct.types, units="Bohr")
kappa = estimate_best_kappa(FloatX.(ct.A))
gamma_dual, background_charge_correction = electrostatics_getgamma(crys_dual, kappa=kappa)
eewald, pot = ewald_energy(crys_dual, gamma_dual,background_charge_correction, dq)
ret[end] = eewald
return ret
end
chunksize=min(15, 3*ct.nat + 6)
g_ew = zeros(FloatX, 1, 3*ct.nat + 6)
size_ret_full = tbc.tb.nwan * tbc.tb.nwan * tbc.tb.nr
g = zeros(FloatX, size_ret_full*2 + 1, 3*ct.nat + 6)
println("jac")
@time begin
EW = begin
if scf
cfg = ForwardDiff.JacobianConfig(ew, zeros(FloatX, 3*ct.nat + 6), ForwardDiff.Chunk{chunksize}())
g_ew = ForwardDiff.jacobian(ew, zeros(FloatX, 3*ct.nat + 6) , cfg ) :: Array{FloatX,2}
end
end
#println("done ew")
HAM = begin
chunksize=min(15, 3*ct.nat + 6)
cfg = ForwardDiff.JacobianConfig(ham, zeros(FloatX, 3*ct.nat + 6), ForwardDiff.Chunk{chunksize}())
g_nz = ForwardDiff.jacobian(ham, zeros(FloatX, 3*ct.nat + 6) , cfg ) :: Array{FloatX,2}
counter = 0
for i = 1:size_ret
g[nz_arr[i],:] = g_nz[i,:]
g[size_ret_full + nz_arr[i],:] = g_nz[size_ret + i,:]
end
g[end,:] = g_nz[end,:]
g_nz = missing
end
#println("wait")
# wait(HAM)
# wait(EW)
end
#return g
if scf
g[end,:] = g_ew[1,:]
end
size_ret = tbc.tb.nwan * tbc.tb.nwan * tbc.tb.nr
hr_g = zeros(Complex{eltype(g)}, tbc.tb.nwan, tbc.tb.nwan, grid[1], grid[2], grid[3] )
sr_g = zeros(Complex{eltype(g)}, tbc.tb.nwan, tbc.tb.nwan, grid[1], grid[2], grid[3] )
hk_g = similar(hr_g)
sk_g = similar(sr_g)
garr =zeros(Float64, 3*ct.nat+6)
# pVECTS = permutedims(Complex{FloatX}.(VECTS), [2,3,1])
pVECTS = permutedims(Complex{FloatX}.(VECTS), [3,4,1,2])
# hk_g_temp = deepcopy(hk_g)
#VALS0 = zeros(FloatX, prod(grid), tbc.tb.nwan, nspin)
VALS0 = zeros(FloatX, prod(grid), nspin)
OCCS = Float32.(OCCS)
#println("denmat")
begin
DENMAT = zeros(Complex{FloatX}, tbc.tb.nwan, tbc.tb.nwan, prod(grid), nspin)
DENMAT_V = zeros(Complex{FloatX}, tbc.tb.nwan, tbc.tb.nwan, prod(grid), nspin)
for spin = 1:nspin
@threads for counter = 1:prod(grid) #threads
k3 = mod(counter-1 , grid[3])+1
k2 = 1 + mod((counter-1) ÷ grid[3], grid[2])
k1 = 1 + (counter-1) ÷ (grid[2]*grid[3])
# counter=0
# for k1 = 1:grid[1]
# for k2 = 1:grid[2]
# for k3 = 1:grid[3]
# counter += 1
for a =1:tbc.tb.nwan
DENMAT[:,:,counter, spin] += OCCS[counter,a, spin] * (@view pVECTS[:,a,counter, spin]) * (@view pVECTS[:,a,counter, spin])'
DENMAT_V[:,:,counter, spin] += OCCS[counter,a, spin] * (@view pVECTS[:,a,counter, spin]) * (@view pVECTS[:,a,counter, spin])' * VALS[counter, a, spin]
# for mu = 1:tbc.tb.nwan
# for nu = 1:tbc.tb.nwan
# end
# end
# DENMAT_V[:,:,counter, spin] += OCCS[counter,a, spin] * real( (@view pVECTS[:,a,counter, spin]) * (@view pVECTS[:,a,counter, spin])') * VALS[counter, a, spin]
end
end
end
end
#println("FIND")
for FIND in 1:3*ct.nat + 6
# println("FIND $FIND")
# id = threadid()
# hr_g = hr_gTH[:,:,:,:,:,id]
# sr_g = sr_gTH[:,:,:,:,:,id]
# hk_g = hk_gTH[:,:,:,:,:,id]
# sk_g = sk_gTH[:,:,:,:,:,id]
VALS0 .= 0.0
hr_g .= 0.0
sr_g .= 0.0
for c in 1:size(tbc.tb.ind_arr)[1] #@threads
ind = tbc.tb.ind_arr[c,:]
new_ind = [mod(ind[1], grid[1])+1, mod(ind[2], grid[2])+1, mod(ind[3], grid[3])+1]
@threads for nb = 1:tbc.tb.nwan
@inbounds hr_g[:,nb,new_ind[1], new_ind[2], new_ind[3]] += @view g[(1:tbc.tb.nwan) .+ ((nb-1) * tbc.tb.nwan + tbc.tb.nwan^2 * (c-1)) , FIND]
@inbounds sr_g[:,nb,new_ind[1], new_ind[2], new_ind[3]] += @view g[(1:tbc.tb.nwan) .+ (size_ret + (nb-1) * tbc.tb.nwan + tbc.tb.nwan^2 * (c-1)), FIND ]
# for na = 1:tbc.tb.nwan
# hr_g[na,nb,new_ind[1], new_ind[2], new_ind[3]] += g[na + (nb-1) * tbc.tb.nwan + tbc.tb.nwan^2 * (c-1) , FIND]
# sr_g[na,nb,new_ind[1], new_ind[2], new_ind[3]] += g[size_ret + na + (nb-1) * tbc.tb.nwan + tbc.tb.nwan^2 * (c-1), FIND ]
# end
end
end
begin
h = @spawn begin
hk_g .= fft(hr_g, [3,4,5])
end
s = @spawn begin
sk_g .= fft(sr_g, [3,4,5])
end
# println(typeof(hk_g), " xxxxxxxx ", size(hk_g))
# println(typeof(sk_g), " xxxxxxxx ", size(sk_g))
begin
# VALS0 = zeros(Float64, prod(grid), tbc.tb.nwan,3*ct.nat+6, nspin)
end
wait(h)
wait(s)
end
#psi_gradH_psi2(VALS0,pVECTS, hk_g, sk_g, Complex{FloatX}.(h1), FloatX.(h1spin), FloatX.(VALS), scf, tbc.tb.nwan, ct.nat, grid, FloatX.(OCCS), DENMAT, DENMAT_V)
psi_gradH_psi2(VALS0, hk_g, sk_g, Complex{FloatX}.(h1), FloatX.(h1spin), scf, tbc.tb.nwan, ct.nat, grid, DENMAT, DENMAT_V)
#garr[FIND] = sum(OCCS .* VALS0[:,:,:]) / nk * 2.0
garr[FIND] = sum(VALS0) / nk * 2.0
end #end FIND
if scf
garr += g[end,:][:]
end
end
x, stress = reshape_vec(garr, ct.nat)
f_cart = -1.0 * x
f_cart = f_cart * inv(ct.A)' / nspin
stress = -stress / abs(det(ct.A)) /nspin
#neaten
for i = 1:3
for j = 1:3
if abs(stress[i,j]) < 1e-9
stress[i,j] = 0.0
end
end
end
for i = 1:ct.nat
for j = 1:3
if abs(f_cart[i,j]) < 1e-7
f_cart[i,j] = 0.0
end
end
end
return energy_tot, f_cart, stress
end
##############################################################################################################
"""
function get_energy_force_stress_fft(tbc::tb_crys, database; do_scf=false, smearing = 0.01, grid = missing, e_den0=missing, vv = missing)
Calculate energy/force/stress using fft algorithm. Users should use `scf_energy_force_stress`, which calls this. Uses automatic differentation for jacobian.
"""
function get_energy_force_stress_fft_LV(tbc::tb_crys, database; do_scf=false, smearing = 0.01, grid = missing, e_den0=missing, vv = missing, nspin = 1, repel=true)
# println("get_energy_force_stress_fft")
do_scf = true
#FloatX = Float32
FloatX = Float64
ct = deepcopy(tbc.crys)
#println("dist")
begin
R_keep, R_keep_ab, array_ind3, array_floats3, dist_arr, c_zero, dmin_types, dmin_types3 = distances_etc_3bdy_parallel_LV(ct,cutoff2X,cutoff3bX,var_type=FloatX, return_floats=false)
DIST = R_keep, R_keep_ab, array_ind3, c_zero, dmin_types, dmin_types3
end
if ismissing(grid)
grid = get_grid(tbc.crys)
end
kgrid, kweights = make_kgrid(grid)
nk = size(kgrid)[1]
# println("get_energy_force_stress_fft2")
#println("test safe get_energy_force_stress_fft")
tooshort, energy_tot = safe_mode_energy(tbc.crys, database, DIST=DIST)
if tooshort ##########################
println("safemode")
function f(x :: Vector)
T=typeof(x[1])
x_r, x_r_strain = reshape_vec(x, ct.nat, strain_mode=true)
A = ct.A * (I(3) + x_r_strain)
crys_dual = makecrys( A , ct.coords + x_r, ct.types, units="Bohr")
tooshort, energy_short = safe_mode_energy(crys_dual, database, var_type=T, check=false)
return energy_short
end
garr = ForwardDiff.gradient(f, zeros(3*ct.nat + 6) )
else #not too short ##################
# println("not too ")
scf = database["scf"]
# println("scf ", scf)
if !(tooshort)
if !ismissing(vv)
VECTS, VALS, efermi = vv
energy_tot = 0.0
if !ismissing(e_den0)
e_den = e_den0
else
e_den = tbc.eden
end
else
#prepare eigenvectors / values
error_flag = false
if do_scf
# println("do_scf")
energy_tot, efermi, e_den, dq, VECTS, VALS, error_flag, tbcx = scf_energy(tbc, smearing=smearing, grid=grid, e_den0=e_den0, conv_thr = 1e-6, nspin=nspin, verbose=false, use_sym=false)
else
# println("calc_energy_charge_fft")
energy_tot, efermi, e_den, VECTS, VALS, error_flag = calc_energy_charge_fft(tbc, grid=grid, smearing=smearing)
end
if error_flag
println("warning, trouble with eigenvectors/vals in initial step get_energy_force_stress")
end
end
h1, dq = get_h1(tbc, e_den)
if nspin == 2
h1spin = get_spin_h1(tbc, e_den)
else
h1spin = zeros(2,tbc.tb.nwan, tbc.tb.nwan)
end
OCCS = gaussian.(VALS.-efermi, smearing)
end
# println("sum OCCS get_energy_force_stress_fft ", sum(OCCS))
#println("shrink")
begin
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .| (abs.(tbc.tb.S) .> 1e-7)
num_nonzero = sum(ht)
nz_arr = zeros(Int64, num_nonzero)
counter = 0
for i = 1:tbc.tb.nwan * tbc.tb.nwan * tbc.tb.nr
if ht[i] == 1
counter += 1
nz_arr[counter] = i
end
end
size_ret = num_nonzero
# println("counter $counter size_ret $size_ret normal ", prod(size(tbc.tb.H)))
end
#size_ret = tbc.tb.nwan * tbc.tb.nwan * tbc.tb.nr
if database["scf"] == true
scf = true
else
scf = false
end
dontcheck, sum_repel = calc_tb_LV(ct, database; check_only=true, use_threebody=true, use_threebody_onsite=true, DIST=DIST, verbose=false)
dontcheck = dontcheck && sum_repel
# println("dontcheck $dontcheck")
chunksize=min(15, 3*ct.nat + 6)
g_ew = zeros(FloatX, 1, 3*ct.nat + 6)
size_ret_full = tbc.tb.nwan * tbc.tb.nwan * tbc.tb.nr
g = zeros(FloatX, size_ret_full*2 + 1, 3*ct.nat + 6)