diff --git a/Makefile b/Makefile index a1c62ed..acfa64c 100644 --- a/Makefile +++ b/Makefile @@ -1,7 +1,7 @@ -IRPF90 = irpf90/bin/irpf90 # --codelet=jastrow_full:1000 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d -FC = ifort -xHost -g -mkl=sequential +IRPF90 = irpf90/bin/irpf90 --codelet=factor_een:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d +FC = ifort -xCORE-AVX512 -g -mkl=sequential FCFLAGS= -O2 -I . -AR = ar +NINJA = ninja ARCHIVE = ar crs RANLIB = ranlib diff --git a/README.org b/README.org index 788d8a4..01b6379 100644 --- a/README.org +++ b/README.org @@ -34,3 +34,22 @@ \sum_{i=1}^{Ne} \sum_{pkl} \sum_a^{Nn} c_{apkl} R_{ia}^{p-k-l}\, C_{i,a(p-k+l)}^k $$ + + +* Running + +#+begin_src bash :var Ratio=5 Natoms=500 +python ./generateData.py -a $Natoms -r $Ratio +#+end_src + +Cela genere les trois fichiers: +geometry.txt +elec_coords.txt +jast_coeffs.txt + + +#+begin_src bash :var Natoms=500 +./codelet_factor_een_blas $Natoms +#+end_src + + diff --git a/codelet_factor_een.f b/codelet_factor_een_blas.irp.f similarity index 65% rename from codelet_factor_een.f rename to codelet_factor_een_blas.irp.f index cc2b1e6..e3e62da 100644 --- a/codelet_factor_een.f +++ b/codelet_factor_een_blas.irp.f @@ -1,24 +1,26 @@ -program codelet_factor_een +program codelet_factor_een_blas implicit none integer :: i double precision :: ticks_0, ticks_1, cpu_0, cpu_1 - integer, parameter :: irp_imax = 100000 + integer, parameter :: irp_imax = 200 - - call provide_factor_een + PROVIDE factor_een_blas tmp_c + + call provide_factor_een_blas double precision :: irp_rdtsc call cpu_time(cpu_0) ticks_0 = irp_rdtsc() do i=1,irp_imax - call bld_factor_een + call bld_tmp_c + call bld_factor_een_blas enddo ticks_1 = irp_rdtsc() call cpu_time(cpu_1) - print *, 'factor_een' + print *, 'factor_een_blas' print *, '-----------' print *, 'Cycles:' print *, (ticks_1-ticks_0)/dble(irp_imax) @@ -26,4 +28,4 @@ program codelet_factor_een print *, (cpu_1-cpu_0)/dble(irp_imax) end - \ No newline at end of file + diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index 393ef20..d3aaea0 100644 --- a/el_nuc_el.irp.f +++ b/el_nuc_el.irp.f @@ -95,24 +95,24 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ] rescale_een_e(i,j,k) * & rescale_een_n(i,a,m+l) daccu(1:4) = daccu(1:4) + & - rescale_een_e_deriv_e_t(1:4,i,j,k) * & + rescale_een_e_deriv_e_t(i,1:4,j,k) * & rescale_een_n(i,a,m) daccu2(1:4) = daccu2(1:4) + & - rescale_een_e_deriv_e_t(1:4,i,j,k) * & + rescale_een_e_deriv_e_t(i,1:4,j,k) * & rescale_een_n(i,a,m+l) enddo factor_een_deriv_e(1:4,j) = factor_een_deriv_e(1:4,j) + & - (accu * rescale_een_n_deriv_e(1:4,j,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) +& - daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(1:4,j,a,m)) * cn + (accu * rescale_een_n_deriv_e(j,1:4,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) +& + daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(j,1:4,a,m)) * cn factor_een_deriv_e(4,j) = factor_een_deriv_e(4,j) + 2.d0*( & - daccu (1) * rescale_een_n_deriv_e(1,j,a,m+l) + & - daccu (2) * rescale_een_n_deriv_e(2,j,a,m+l) + & - daccu (3) * rescale_een_n_deriv_e(3,j,a,m+l) + & - daccu2(1) * rescale_een_n_deriv_e(1,j,a,m ) + & - daccu2(2) * rescale_een_n_deriv_e(2,j,a,m ) + & - daccu2(3) * rescale_een_n_deriv_e(3,j,a,m ) )*cn + daccu (1) * rescale_een_n_deriv_e(j,1,a,m+l) + & + daccu (2) * rescale_een_n_deriv_e(j,2,a,m+l) + & + daccu (3) * rescale_een_n_deriv_e(j,3,a,m+l) + & + daccu2(1) * rescale_een_n_deriv_e(j,1,a,m ) + & + daccu2(2) * rescale_een_n_deriv_e(j,2,a,m ) + & + daccu2(3) * rescale_een_n_deriv_e(j,3,a,m ) )*cn enddo enddo enddo @@ -152,8 +152,8 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_ref, (4, nelec) ] rjam_cn = rescale_een_n(j, a, m) * cn do ii = 1, 4 - drjal(ii) = rescale_een_n_deriv_e(ii, j, a, l) - drjam_cn(ii) = rescale_een_n_deriv_e(ii, j, a, m) * cn + drjal(ii) = rescale_een_n_deriv_e(j, ii, a, l) + drjam_cn(ii) = rescale_een_n_deriv_e(j, ii, a, m) * cn enddo do i = 1, nelec @@ -162,7 +162,7 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_ref, (4, nelec) ] rijk = rescale_een_e(i, j, k) do ii = 1, 4 - drijk(ii) = rescale_een_e_deriv_e(ii, j, i, k) + drijk(ii) = rescale_een_e_deriv_e(j, ii, i, k) enddo v1 = rijk * rial ! v(x) diff --git a/el_nuc_el_blas.irp.f b/el_nuc_el_blas.irp.f index 8814fcf..b6d7580 100644 --- a/el_nuc_el_blas.irp.f +++ b/el_nuc_el_blas.irp.f @@ -1,19 +1,15 @@ - BEGIN_PROVIDER [ double precision, factor_een_blas ] -&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ] + BEGIN_PROVIDER [ double precision, tmp_c, (nelec,nnuc,0:ncord,0:ncord-1) ] +&BEGIN_PROVIDER [ double precision, dtmp_c, (nelec,4,nnuc,0:ncord,0:ncord-1) ] implicit none BEGIN_DOC - ! Dimensions 1-3 : dx, dy, dz - ! Dimension 4 : d2x + d2y + d2z + ! Calculate the intermediate buffers + ! tmp_c: + ! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl} + ! + ! dtmp_c: + ! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl} END_DOC - - integer :: i, j, a, p, k, l, lmax, m, n - double precision :: cn(ncord), accu - double precision :: f(nnuc,0:ncord-2,0:ncord-2) - double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1) - double precision :: dtmp_c(4,nelec,nnuc,0:ncord,0:ncord-1) - - factor_een_blas = 0.0d0 - factor_een_deriv_e_blas(1:4,1:nelec) = 0.0d0 + integer :: k ! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl} do k=0,ncord-1 @@ -26,12 +22,30 @@ ! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl} do k=0,ncord-1 call dgemm('N','N', 4*nelec, nnuc*(ncord+1), nelec, 1.d0, & - rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,2),& + rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,1),& rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, & - dtmp_c(1,1,1,0,k), 4*size(dtmp_c,2)) + dtmp_c(1,1,1,0,k), 4*size(dtmp_c,1)) enddo +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, factor_een_blas ] +&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec,4) ] + implicit none + BEGIN_DOC + ! Dimensions 1-3 : dx, dy, dz + ! Dimension 4 : d2x + d2y + d2z + END_DOC + + integer :: i, j, a, p, k, l, lmax, m, n, ii + double precision :: accu, cn +! double precision,dimension(:),allocatable :: cn + + factor_een_blas = 0.0d0 + factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0 + do n = 1, dim_cord_vect l = lkpm_of_cindex(1,n) @@ -40,33 +54,37 @@ m = lkpm_of_cindex(4,n) do a = 1, nnuc - cn(a) = cord_vect_full(n, a) - enddo + cn = cord_vect_full(n, a) + if (cn == 0.d0) cycle - do a = 1, nnuc accu = 0.d0 - do j=1,nelec accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k) - - factor_een_deriv_e_blas(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (& - tmp_c(j,a,m,k) * rescale_een_n_deriv_e(1:4,j,a,m+l) + & - dtmp_c(1:4,j,a,m,k) * rescale_een_n(j,a,m+l) + & - dtmp_c(1:4,j,a,m+l,k) * rescale_een_n(j,a,m) + & - tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(1:4,j,a,m) & - ) * cn(a) - - factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (& - dtmp_c(1,j,a,m ,k) * rescale_een_n_deriv_e(1,j,a,m+l) + & - dtmp_c(2,j,a,m ,k) * rescale_een_n_deriv_e(2,j,a,m+l) + & - dtmp_c(3,j,a,m ,k) * rescale_een_n_deriv_e(3,j,a,m+l) + & - dtmp_c(1,j,a,m+l,k) * rescale_een_n_deriv_e(1,j,a,m ) + & - dtmp_c(2,j,a,m+l,k) * rescale_een_n_deriv_e(2,j,a,m ) + & - dtmp_c(3,j,a,m+l,k) * rescale_een_n_deriv_e(3,j,a,m ) & - )*cn(a)*2.d0 - enddo - factor_een_blas = factor_een_blas + accu * cn(a) + factor_een_blas = factor_een_blas + accu * cn + + do ii=1,4 + do j=1,nelec + factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (& + tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + & + dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) + & + dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) + & + tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,ii,a,m) & + ) * cn + enddo + enddo + + cn = cn+cn + do j=1,nelec + factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (& + dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + & + dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + & + dtmp_c(j,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) + & + dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + & + dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + & + dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) & + )*cn + enddo enddo enddo diff --git a/elec_coord.txt b/elec_coord.txt index 50e632f..f077274 100644 --- a/elec_coord.txt +++ b/elec_coord.txt @@ -1,10 +1,2500 @@ - -0.250655104764153 0.503070975550133 -0.166554344502303 - -0.587812193472177 -0.128751981129274 0.187773606533075 - 1.61335569047166 -0.615556732874863 -1.43165470979934 - -4.901239896295210E-003 -1.120440036458986E-002 1.99761909330422 - 0.766647499681200 -0.293515395797937 3.66454589201239 - -0.127732483187947 -0.138975497694196 -8.669850480215846E-002 - -0.232271834949124 -1.059321673434182E-002 -0.504862241464867 - 1.09360863531826 -2.036103063808752E-003 -2.702796910818986E-002 - -0.108090166832043 0.189161729653261 2.15398313919894 - 0.397978144318712 -0.254277292595981 2.54553335476344 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+7.692121894278117544e+00 3.261639667144505150e+00 1.081897688333293672e+01 +1.108994288349956570e+01 7.852976415158539503e+00 8.841305509753633274e+00 +4.756989886500724296e+00 8.081744632958137942e+00 3.603761017901687236e+00 +4.932235197780930669e+00 1.130105840334626066e+01 9.300537081580515064e+00 diff --git a/electrons.irp.f b/electrons.irp.f index 9e1ea83..b2096d6 100644 --- a/electrons.irp.f +++ b/electrons.irp.f @@ -3,7 +3,16 @@ BEGIN_PROVIDER [ integer, nelec ] BEGIN_DOC ! Number of electrons END_DOC - nelec = 10 + + character*(32) :: buffer + integer, external :: iargc + if (iargc() == 0) then + nelec = 10 + else + call getarg(1,buffer) + read(buffer,*)nelec + endif + END_PROVIDER BEGIN_PROVIDER [ integer, nelec_up ] @@ -11,7 +20,7 @@ BEGIN_PROVIDER [ integer, nelec_up ] BEGIN_DOC ! Number of alpha and beta electrons END_DOC - nelec_up = 5 + nelec_up = nelec/2 END_PROVIDER diff --git a/generateData.py b/generateData.py new file mode 100755 index 0000000..71a8207 --- /dev/null +++ b/generateData.py @@ -0,0 +1,60 @@ +#!/usr/bin/env python + +import numpy as np +import sys, getopt + +from jastlib import getCoefList, get_sphere_distribution, generateElsAroundPoints + +def main(argv): + Natom = 2 + Ratio = 5 + inputfile = '' + outputfile = '' + try: + opts, args = getopt.getopt(argv,"ha:r:",["atom=","ratio="]) + except getopt.GetoptError: + print('test.py -a -r ') + sys.exit(2) + for opt, arg in opts: + if opt == '-h': + print('test.py -a -r ') + sys.exit() + elif opt in ("-a", "--atom"): + Natom = int(arg) + elif opt in ("-r", "--ratio"): + Ratio = int(arg) + + + Nelec = Ratio + Nord = 5 + + L1 = 20.0 + n = Natom # number of points + dmin = 0.1 # min dist between points + Ls = np.array([L1,L1,L1]) # lengths of the box + shift = -10.0 + kappa = 2.0 + filename_atom = "geometry.txt" + filename_coeffsa = "jast_coeffs.txt" + (coeffsa, coeffsb, coeffsc) = getCoefList(Nord,n) + coeffsall = np.concatenate((coeffsa,coeffsb,coeffsc)) + + atomList,_,_ = get_sphere_distribution(n, dmin, Ls, maxiter=1e4, allow_wall=True) + + L1 = 15.0 + n = Nelec # number of points + dmin = 0.1 # min dist between points + Ls = np.array([L1,L1,L1]) # lengths of the box + shift = -10.0 + kappa = 2.0 + filename_elec = "elec_coord.txt" + + rlist = generateElsAroundPoints(n,atomList,dmin) + + # Save file + np.savetxt(filename_elec,rlist) + np.savetxt(filename_atom,atomList) + np.savetxt(filename_coeffsa,coeffsall) + +if __name__ == "__main__": + main(sys.argv[1:]) diff --git a/geometry.txt b/geometry.txt index 9c8041c..f48c996 100644 --- a/geometry.txt +++ b/geometry.txt @@ -1,2 +1,500 @@ -0.000000 0.000000 0.000000 -0.000000 0.000000 2.059801 +9.169699233477617284e+00 1.577356709974558768e+01 1.026790877215631070e+01 +1.709096115690725526e+01 1.887196960617206543e+01 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distance + - Ls: dimensions of box, shape (3,) array + - maxiter: maximum number of iterations. + - allow_wall: whether to allow points on wall; + (if False: points need to keep distance dmin/2 from the walls.) + + Return: + + - ps: array (n, 3) of point positions, + with 0 <= ps[:, i] < Ls[i] + - n_iter: number of iterations + - dratio: average nearest-neighbor distance, divided by dmin. + + Note: with a fill density (sphere volume divided by box volume) above about + 0.53, it takes very long. (Random close-packed spheres have a fill density + of 0.64). + + Author: Han-Kwang Nienhuys (2020) + Copying: BSD, GPL, LGPL, CC-BY, CC-BY-SA + See Stackoverflow: https://stackoverflow.com/a/62895898/6228891 + """ + Ls = np.array(Ls).reshape(3) + if not allow_wall: + Ls -= dmin + + # filling factor; 0.64 is for random close-packed spheres + # This is an estimate because close packing is complicated near the walls. + # It doesn't work well for small L/dmin ratios. + sphere_vol = np.pi/6*dmin**3 + box_vol = np.prod(Ls + 0.5*dmin) + fill_dens = n*sphere_vol/box_vol + if fill_dens > 0.64: + msg = f'Too many to fit in the volume, density {fill_dens:.3g}>0.64' + raise ValueError(msg) + + # initial try + ps = np.random.uniform(size=(n, 3)) * Ls + + # distance-squared matrix (diagonal is self-distance, don't count) + dsq = ((ps - ps.reshape(n, 1, 3))**2).sum(axis=2) + dsq[np.arange(n), np.arange(n)] = np.infty + + for iter_no in range(int(maxiter)): + # find points that have too close neighbors + close_counts = np.sum(dsq < dmin**2, axis=1) # shape (n,) + n_close = np.count_nonzero(close_counts) + if n_close == 0: + break + + # Move the one with the largest number of too-close neighbors + imv = np.argmax(close_counts) + + # new positions + newp = np.random.uniform(size=3)*Ls + ps[imv]= newp + + # update distance matrix + new_dsq_row = ((ps - newp.reshape(1, 3))**2).sum(axis=-1) + dsq[imv, :] = dsq[:, imv] = new_dsq_row + dsq[imv, imv] = np.inf + else: + raise RuntimeError(f'Failed after {iter_no+1} iterations.') + + if not allow_wall: + ps += dmin/2 + + dratio = (np.sqrt(dsq.min(axis=1))/dmin).mean() + return ps, iter_no+1, dratio + +def generateElsAroundPoints(n,LS,dmin): + """ + Parameters: + + - n: number of points + - LS: list of position of all atoms + - dmin: minimum intra block distance + - shift: inter block distance + + Return: + + - r: array (n, 3) of point positions, + + """ + + xs = None + for Ls in LS: + + # Get list of random points around Ls + distrib,a,b = get_sphere_distribution(n,dmin,Ls) + + if xs is None: + xs = distrib[:,0] + ys = distrib[:,1] + zs = distrib[:,2] + else: + xs = np.concatenate((xs,distrib[:,0])) + ys = np.concatenate((ys,distrib[:,1])) + zs = np.concatenate((zs,distrib[:,2])) + + return((np.array((xs,ys,zs))).T) + +def getCoefList(Nord,Natom): + assert(Nord < 11) + dict = { + 0 : lambda x,y:x-y-2, + 1 : lambda x,y:x-y, + 2 : lambda x,y:x-y, + 3 : lambda x,y:x-y, + 4 : lambda x,y:x-y, + 5 : lambda x,y:x-y, + 6 : lambda x,y:x-y, + 7 : lambda x,y:x-y, + 8 : lambda x,y:x-y, + 9 : lambda x,y:x-y, + 10 : lambda x,y:x-y, + 11 : lambda x,y:x-y, + } + count = 0 + for p in range(2,Nord+1): + for k in range(p-1,-1,-1): + lmax = dict[k](p,k) + for l in range(lmax,-1,-1): + if (p-k-l) & 1 is 0: + count += 1 + coeflista = np.random.rand(Nord+1,Natom) + coeflistb = np.random.rand(Nord+1) + coeflistc = np.random.rand(count,Natom) + return (coeflista.reshape((Nord+1)*Natom),coeflistb,coeflistc.reshape(count*Natom)) + #return (coeflista,coeflistb,coeflistc) + +def get_sphere_distribution(n, dmin, Ls, maxiter=1e4, allow_wall=True): + """Get random points in a box with given dimensions and minimum separation. + + Parameters: + + - n: number of points + - dmin: minimum distance + - Ls: dimensions of box, shape (3,) array + - maxiter: maximum number of iterations. + - allow_wall: whether to allow points on wall; + (if False: points need to keep distance dmin/2 from the walls.) + + Return: + + - ps: array (n, 3) of point positions, + with 0 <= ps[:, i] < Ls[i] + - n_iter: number of iterations + - dratio: average nearest-neighbor distance, divided by dmin. + + Note: with a fill density (sphere volume divided by box volume) above about + 0.53, it takes very long. (Random close-packed spheres have a fill density + of 0.64). + + Author: Han-Kwang Nienhuys (2020) + Copying: BSD, GPL, LGPL, CC-BY, CC-BY-SA + See Stackoverflow: https://stackoverflow.com/a/62895898/6228891 + """ + Ls = np.array(Ls).reshape(3) + if not allow_wall: + Ls -= dmin + + # filling factor; 0.64 is for random close-packed spheres + # This is an estimate because close packing is complicated near the walls. + # It doesn't work well for small L/dmin ratios. + sphere_vol = np.pi/6*dmin**3 + box_vol = np.prod(Ls + 0.5*dmin) + fill_dens = n*sphere_vol/box_vol + if fill_dens > 0.64: + msg = f'Too many to fit in the volume, density {fill_dens:.3g}>0.64' + raise ValueError(msg) + + # initial try + ps = np.random.uniform(size=(n, 3)) * Ls + + # distance-squared matrix (diagonal is self-distance, don't count) + dsq = ((ps - ps.reshape(n, 1, 3))**2).sum(axis=2) + dsq[np.arange(n), np.arange(n)] = np.infty + + for iter_no in range(int(maxiter)): + # find points that have too close neighbors + close_counts = np.sum(dsq < dmin**2, axis=1) # shape (n,) + n_close = np.count_nonzero(close_counts) + if n_close == 0: + break + + # Move the one with the largest number of too-close neighbors + imv = np.argmax(close_counts) + + # new positions + newp = np.random.uniform(size=3)*Ls + ps[imv]= newp + + # update distance matrix + new_dsq_row = ((ps - newp.reshape(1, 3))**2).sum(axis=-1) + dsq[imv, :] = dsq[:, imv] = new_dsq_row + dsq[imv, imv] = np.inf + else: + raise RuntimeError(f'Failed after {iter_no+1} iterations.') + + if not allow_wall: + ps += dmin/2 + + dratio = (np.sqrt(dsq.min(axis=1))/dmin).mean() + return ps, iter_no+1, dratio + + +def scalingee(r,kappa=1.0): + return (numpy.ones_like(r) - numpy.exp(-kappa*r))/kappa + +def scalingen(r,kappa=1.0): + return numpy.exp(-kappa*r) + +if False: + Nord = 5 + L1 = 2.0 + n = 2 # number of points + dmin = 0.1 # min dist between points + Ls = np.array([L1,L1,L1]) # lengths of the box + shift = -10.0 + kappa = 2.0 + filename_atom = str(n) + "_geometry.txt" + filename_elec = str(n) + filename_coeffs = str(n) + "_jast_coeffs.txt" + (coeffsa, coeffsb, coeffsc) = getCoefList(Nord,n) + coeffsall = np.concatenate((coeffsa,coeffsb,coeffsc)) + print(coeffsa.shape,coeffsb.shape,coeffsc.shape) + + atomList,_,_ = get_sphere_distribution(n, dmin, Ls, maxiter=1e4, allow_wall=True) + #print(atomList) + + L1 = 5.0 + n = 5 # number of points + dmin = 0.1 # min dist between points + Ls = np.array([L1,L1,L1]) # lengths of the box + shift = -10.0 + kappa = 2.0 + filename_elec = filename_elec + "_" + str(n) + "_elec_coord.txt" + + #rlist = generateBlockRandomPointsAtShftApart(n,L1,dmin,shift) + rlist = generateElsAroundPoints(n,atomList,dmin) + + + # Save file + np.savetxt(filename_elec,rlist) + np.savetxt(filename_atom,atomList) + np.savetxt(filename_coeffs,coeffsall) + + fig = plt.figure() + ax = fig.add_subplot(111, projection='3d') + + xs = rlist.T[0] + ys = rlist.T[1] + zs = rlist.T[2] + ax.scatter(xs, ys, zs, marker='o') + + plt.show() + + rijScaled = np.array([[(lambda xval, yval: np.linalg.norm(xval-yval))(xval,yval) for yval in rlist] for xval in rlist]) + + plt.imshow(rijScaled) + plt.colorbar() + plt.show() diff --git a/nuclei.irp.f b/nuclei.irp.f index cc78b1b..25e16f4 100644 --- a/nuclei.irp.f +++ b/nuclei.irp.f @@ -3,7 +3,9 @@ BEGIN_PROVIDER [ integer, nnuc ] BEGIN_DOC ! Number of nuclei END_DOC - nnuc = 2 + !nnuc = 2 +! read(*,*)nnuc + nnuc = nelec/5 END_PROVIDER @@ -14,7 +16,8 @@ BEGIN_PROVIDER [ integer, typenuc ] ! Type of the nuclei END_DOC typenuc = 1 - typenuc_arr = (/1, 1/) + !typenuc_arr = (/1, 1/) + typenuc_arr = 1 END_PROVIDER diff --git a/rescale.irp.f b/rescale.irp.f index 73bc04e..2bd89ac 100644 --- a/rescale.irp.f +++ b/rescale.irp.f @@ -186,7 +186,7 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)] END_PROVIDER -BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncord)] +BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (nelec, 4, nnuc, 0:ncord)] implicit none BEGIN_DOC ! Derivative of the scaled distance J_{een} wrt R_{ia} @@ -198,23 +198,23 @@ BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncor kappa_l = - dble(l) * kappa do a = 1, nnuc do i = 1, nelec - ! r'(x) \lor r''(x) do ii = 1, 4 - rescale_een_n_deriv_e(ii, i, a, l) = & + ! r'(x) \lor r''(x) + rescale_een_n_deriv_e(i, ii, a, l) = & kappa_l * elnuc_dist_deriv_e(ii, i, a) !print *, "pp", ii, i, a, elnuc_dist_deriv_e(ii, i, a) enddo ! \left(r''(x)+r'(x)^2\right) - rescale_een_n_deriv_e(4, i, a, l) = rescale_een_n_deriv_e(4, i, a, l) + & - rescale_een_n_deriv_e(1, i, a, l) * rescale_een_n_deriv_e(1, i, a, l) + & - rescale_een_n_deriv_e(2, i, a, l) * rescale_een_n_deriv_e(2, i, a, l) + & - rescale_een_n_deriv_e(3, i, a, l) * rescale_een_n_deriv_e(3, i, a, l) + rescale_een_n_deriv_e(i, 4, a, l) = rescale_een_n_deriv_e(i, 4, a, l) + & + rescale_een_n_deriv_e(i, 1, a, l) * rescale_een_n_deriv_e(i, 1, a, l) + & + rescale_een_n_deriv_e(i, 2, a, l) * rescale_een_n_deriv_e(i, 2, a, l) + & + rescale_een_n_deriv_e(i, 3, a, l) * rescale_een_n_deriv_e(i, 3, a, l) ! \times e^{r(x)} do ii = 1, 4 - rescale_een_n_deriv_e(ii, i, a, l) = & - rescale_een_n_deriv_e(ii, i, a, l) * rescale_een_n(i, a, l) + rescale_een_n_deriv_e(i, ii, a, l) = & + rescale_een_n_deriv_e(i, ii, a, l) * rescale_een_n(i, a, l) enddo enddo enddo @@ -243,7 +243,7 @@ BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)] end do END_PROVIDER -BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:ncord)] +BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (nelec, 4, nelec, 0:ncord)] BEGIN_DOC ! Derivative of the scaled distance J_{een} wrt R_{ia} END_DOC @@ -259,27 +259,27 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco do i = 1, nelec ! r'(x) \lor r''(x) do ii = 1, 4 - rescale_een_e_deriv_e(ii, i, j, l) = & + rescale_een_e_deriv_e(i, ii, j, l) = & kappa_l * elec_dist_deriv_e(ii, i, j) enddo ! \left(r''(x)+r'(x)^2\right) - rescale_een_e_deriv_e(4, i, j, l) = rescale_een_e_deriv_e(4, i, j, l) + & - rescale_een_e_deriv_e(1, i, j, l) * rescale_een_e_deriv_e(1, i, j, l) + & - rescale_een_e_deriv_e(2, i, j, l) * rescale_een_e_deriv_e(2, i, j, l) + & - rescale_een_e_deriv_e(3, i, j, l) * rescale_een_e_deriv_e(3, i, j, l) + rescale_een_e_deriv_e(i, 4, j, l) = rescale_een_e_deriv_e(i, 4, j, l) + & + rescale_een_e_deriv_e(i, 1, j, l) * rescale_een_e_deriv_e(i, 1, j, l) + & + rescale_een_e_deriv_e(i, 2, j, l) * rescale_een_e_deriv_e(i, 2, j, l) + & + rescale_een_e_deriv_e(i, 3, j, l) * rescale_een_e_deriv_e(i, 3, j, l) ! \times e^{r(x)} do ii = 1, 4 - rescale_een_e_deriv_e(ii, i, j, l) = & - rescale_een_e_deriv_e(ii, i, j, l) * rescale_een_e(i, j, l) + rescale_een_e_deriv_e(i, ii, j, l) = & + rescale_een_e_deriv_e(i, ii, j, l) * rescale_een_e(i, j, l) enddo enddo enddo enddo END_PROVIDER -BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (4, nelec, nelec, 0:ncord)] +BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (nelec, 4, nelec, 0:ncord)] implicit none BEGIN_DOC ! Transposed rescale_een_e_deriv_e @@ -288,7 +288,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (4, nelec, nelec, 0:n do l=0,ncord do j=1,nelec do i=1,nelec - rescale_een_e_deriv_e_t(1:4,j,i,l) = rescale_een_e_deriv_e(1:4,i,j,l) + rescale_een_e_deriv_e_t(j,1:4,i,l) = rescale_een_e_deriv_e(i,1:4,j,l) enddo enddo enddo