From fab6ef7e30df4a010886c10549c5d5fa5f57a507 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 4 Dec 2009 16:14:23 +0100 Subject: [PATCH] Added to_cube.py --- EZFIO.tar.gz | Bin 53103 -> 53167 bytes Makefile | 3 +-- bin/common.py | 5 ++++ bin/to_cube.py | 46 +++++++++++++++++++++++++++++++ bin/to_ezfio.py | 55 +++++++++++++++++++------------------- eplf.config | 6 ++--- src/Makefile | 2 +- src/elf_function.irp.f | 5 ++-- src/ezfio_interface.irp.f | 14 ++++++++++ src/grid.irp.f | 8 +++--- 10 files changed, 104 insertions(+), 40 deletions(-) create mode 100644 bin/common.py create mode 100755 bin/to_cube.py diff --git a/EZFIO.tar.gz b/EZFIO.tar.gz index 4b273c9b616d98887b66c2123ef54b277d2e0962..cb7af10946088e72dd37df0ff9593db67cc4bf3e 100644 GIT binary patch delta 50797 zcmYhhV{l+iv^E;swr$&)*qqolCQfF@nb?}xwr$(Coy^3%^PY3Qs{40$*Q(x+R(I99 z$p){<0SAa9VL&v=apge3F9rO7b;>seXpS*d=6Wsh=Q&PhHlHMFtT9v-?M*LI8_ zP-ilEwdp&wSnwM|S=29L#y<345Y0EKjL8=B+<>4zbv-lH@n9$Bb@iXGd3Do|7Te^H 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zGt8t#)jiQH&bTrrL=)H$t9G|hype7i*L{`vSG41am^JnOGK)SW89kd<-`WKoQ BWi9{! diff --git a/Makefile b/Makefile index 9656781..0e26dd3 100644 --- a/Makefile +++ b/Makefile @@ -2,7 +2,7 @@ all: bin/eplf EZFIO/config/eplf.config: EZFIO.tar.gz - tar -zxvf EZFIO.tar.gz + tar -zxf EZFIO.tar.gz cd EZFIO ; ./configure if [ -e $@ ] ; then rm $@ ; fi ln -s $$PWD/eplf.config $@ @@ -16,7 +16,6 @@ bin/ezfio.py: EZFIO/lib/libezfio.so bin/eplf: EZFIO/lib/libezfio.so make -C src - mv src/eplf bin clean: - rm -rf EZFIO diff --git a/bin/common.py b/bin/common.py new file mode 100644 index 0000000..0dff975 --- /dev/null +++ b/bin/common.py @@ -0,0 +1,5 @@ +#!/usr/bin/env python + +import sys, os +wd = os.path.dirname(__file__) +sys.path = [ wd+"/../EZFIO/Python" ]+sys.path diff --git a/bin/to_cube.py b/bin/to_cube.py new file mode 100755 index 0000000..9f26349 --- /dev/null +++ b/bin/to_cube.py @@ -0,0 +1,46 @@ +#!/usr/bin/env python + +import sys +import common + +# Check command line + +try: + x, filename, grid_type = sys.argv +except ValueError: + print "usage: "+sys.argv[0]+" filename grid_type" + sys.exit(2) + + +from ezfio import ezfio + +def main(): + ezfio.set_file(filename) + file = open("%s_%s.cube"%(filename,grid_type),"w") + print >>file, " Cube File" + print >>file, filename, grid_type + data = [ ezfio.nuclei_nucl_num ]+ezfio.grid_origin + print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data) + data = [ ezfio.grid_num_x, ezfio.grid_step_size[0],0.,0. ] + print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data) + data = [ ezfio.grid_num_y, 0., ezfio.grid_step_size[1],0. ] + print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data) + data = [ ezfio.grid_num_z, 0.,0., ezfio.grid_step_size[2] ] + print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data) + + charge = ezfio.nuclei_nucl_charge + coord = ezfio.nuclei_nucl_coord + for i in range(ezfio.nuclei_nucl_num): + data = [ charge[i], charge[i], coord[0][i], coord[1][i], coord[2][i] ] + print >>file, "%5d%12.6f%12.6f%12.6f%12.6f" % tuple(data) + + data = getattr(ezfio,"grid_data_%s"%grid_type) + for i in xrange(0,ezfio.grid_num_x): + for j in xrange(0,ezfio.grid_num_y): + for k in xrange(0,ezfio.grid_num_z,6): + for l in xrange(k,min(ezfio.grid_num_z,k+6)): + file.write (" %12.5E"%data[l][j][i]) + file.write ("\n") + file.close() + +main() diff --git a/bin/to_ezfio.py b/bin/to_ezfio.py index 7040b94..456f14f 100755 --- a/bin/to_ezfio.py +++ b/bin/to_ezfio.py @@ -1,11 +1,9 @@ #!/usr/bin/env python +import common import sys,os,time -wd = os.path.dirname(__file__) sys.path = [ "/home/scemama/resultsFile" ]+sys.path -sys.path = [ wd+"/../EZFIO/Python" ]+sys.path - from resultsFile import * # Check command line @@ -29,11 +27,11 @@ def write_ezfioFile(res,filename): ezfio.set_file(filename) # Electrons - ezfio.set_electrons_elec_alpha_num(res.num_alpha) - ezfio.set_electrons_elec_beta_num(res.num_beta) + ezfio.electrons_elec_alpha_num = res.num_alpha + ezfio.electrons_elec_beta_num = res.num_beta # Nuclei - ezfio.set_nuclei_nucl_num(len(res.geometry)) + ezfio.nuclei_nucl_num = len(res.geometry) charge = [] coord = [] coord_x = [] @@ -49,8 +47,8 @@ def write_ezfioFile(res,filename): coord_x.append(a.coord[0]/a0) coord_y.append(a.coord[1]/a0) coord_z.append(a.coord[2]/a0) - ezfio.set_nuclei_nucl_charge(charge) - ezfio.set_nuclei_nucl_coord(coord_x+coord_y+coord_z) + ezfio.nuclei_nucl_charge = charge + ezfio.nuclei_nucl_coord = coord_x+coord_y+coord_z # AO Basis import string @@ -87,10 +85,10 @@ def write_ezfioFile(res,filename): if not is_cartesian: print 'Only cartesian basis functions work...' sys.exit(0) - ezfio.set_ao_basis_ao_num(len(res.basis)) - ezfio.set_ao_basis_ao_nucl(at) - ezfio.set_ao_basis_ao_prim_num(num_prim) - ezfio.set_ao_basis_ao_power(power_x+power_y+power_z) + ezfio.ao_basis_ao_num = len(res.basis) + ezfio.ao_basis_ao_nucl = at + ezfio.ao_basis_ao_prim_num = num_prim + ezfio.ao_basis_ao_power = power_x+power_y+power_z prim_num_max = ezfio.get_ao_basis_ao_prim_num_max() len_res_basis = len(res.basis) for i in range(len(res.basis)): @@ -104,17 +102,17 @@ def write_ezfioFile(res,filename): for j in range(i,len(coefficient),prim_num_max): coef.append ( coefficient[j] ) expo.append ( exponent[j] ) - ezfio.set_ao_basis_ao_coef(coef) - ezfio.set_ao_basis_ao_expo(expo) + ezfio.ao_basis_ao_coef = coef + ezfio.ao_basis_ao_expo = expo # MOs NumOrbSym = [ s[1] for s in res.symmetries ] mo_tot_num = sum(NumOrbSym) - ezfio.set_mo_basis_mo_tot_num(mo_tot_num) + ezfio.mo_basis_mo_tot_num = mo_tot_num MoTag = res.mo_types[-1] if res.occ_num.keys != []: - ezfio.set_mo_basis_mo_occ(res.occ_num[MoTag]) + ezfio.mo_basis_mo_occ = res.occ_num[MoTag] mo = res.mo_sets[MoTag] if len(mo) < mo_tot_num: @@ -124,20 +122,20 @@ def write_ezfioFile(res,filename): while len(mo) < mo_tot_num: mo.append(newmo) Energies = [ m.eigenvalue for m in mo ] - ezfio.set_mo_basis_mo_energy(Energies) + ezfio.mo_basis_mo_energy = Energies if res.occ_num is not None: OccNum = res.occ_num[MoTag] while len(OccNum) < mo_tot_num: OccNum.append(0.) - ezfio.set_mo_basis_mo_occ(OccNum) + ezfio.mo_basis_mo_occ = OccNum cls = [ "v" for i in mo ] for i in res.closed_mos: cls[i] = 'c' for i in res.active_mos: cls[i] = 'a' - ezfio.set_mo_basis_mo_classif(cls) + ezfio.mo_basis_mo_classif = cls MoMatrix = [] for m in mo: @@ -145,7 +143,7 @@ def write_ezfioFile(res,filename): MoMatrix.append(coef) while len(MoMatrix) < len(mo[0].vector)**2: MoMatrix.append(0.) - ezfio.set_mo_basis_mo_coef(MoMatrix) + ezfio.mo_basis_mo_coef = MoMatrix # Determinants closed_mos = res.closed_mos @@ -169,17 +167,18 @@ def write_ezfioFile(res,filename): coef = reduce(lambda x, y: x+y,res.det_coefficients,[]) if len(dets_a[0]) > 0: - ezfio.set_determinants_det_num(len(dets_a)) - ezfio.set_determinants_det_coef(coef) - ezfio.set_determinants_det_occ(dets_a+dets_b) + ezfio.determinants_det_num = len(dets_a) + ezfio.determinants_det_coef = coef + ezfio.determinants_det_occ = dets_a+dets_b else: - ezfio.set_determinants_det_num(1) - ezfio.set_determinants_det_coef([1.]) - ezfio.set_determinants_det_occ(dets_a+dets_b) + ezfio.determinants_det_num = 1 + ezfio.determinants_det_coef = [1.] + ezfio.determinants_det_occ = dets_a+dets_b - ezfio.set_compute_eplf(True) + ezfio.compute_eplf = True for i in "density density_lapl elf_grad eplf_lapl density_grad elf_grad elf_lapl eplf_grad".split(): - exec "ezfio.set_compute_%s(False)" % i + exec "ezfio.compute_%s = False" % i write_ezfioFile(file,firstArg+".ezfio") + diff --git a/eplf.config b/eplf.config index ca7f5b5..2c31f37 100644 --- a/eplf.config +++ b/eplf.config @@ -37,9 +37,9 @@ grid step_size real (3) origin real (3) opposite real (3) - num_x integer = grid_point_num(1) - num_y integer = grid_point_num(2) - num_z integer = grid_point_num(3) + num_x integer = at(grid_point_num,1) + num_y integer = at(grid_point_num,2) + num_z integer = at(grid_point_num,3) grid_data eplf real (grid_num_x,grid_num_y,grid_num_z) diff --git a/src/Makefile b/src/Makefile index d57e5f3..6ccae09 100644 --- a/src/Makefile +++ b/src/Makefile @@ -4,7 +4,7 @@ SRC= OBJ= eplf: main - mv main eplf + mv main ../bin/eplf include irpf90.make diff --git a/src/elf_function.irp.f b/src/elf_function.irp.f index e657d9d..3e9b74f 100644 --- a/src/elf_function.irp.f +++ b/src/elf_function.irp.f @@ -1,7 +1,7 @@ BEGIN_PROVIDER [ double precision, kinetic_energy_alpha_p ] implicit none BEGIN_DOC -! Kinetic Energy +! Alpha Kinetic Energy END_DOC kinetic_energy_alpha_p = 0.d0 @@ -18,7 +18,7 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, kinetic_energy_beta_p ] implicit none BEGIN_DOC -! Kinetic Energy +! Beta Kinetic Energy END_DOC kinetic_energy_beta_p = 0.d0 @@ -35,6 +35,7 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, kinetic_energy_p ] implicit none BEGIN_DOC +! Kinetic energy END_DOC kinetic_energy_p = kinetic_energy_alpha_p + kinetic_energy_beta_p END_PROVIDER diff --git a/src/ezfio_interface.irp.f b/src/ezfio_interface.irp.f index ea44b6f..aa31fad 100644 --- a/src/ezfio_interface.irp.f +++ b/src/ezfio_interface.irp.f @@ -92,6 +92,20 @@ subroutine get_$X(res) IRP_ENDIF !$OMP END CRITICAL (ezfio_critical) +end + +subroutine set_$X(res) + $T :: res$D + implicit none + integer :: ierr + logical :: exists +!$OMP CRITICAL (ezfio_critical) + PROVIDE ezfio_filename + if (mpi_master) then + call ezfio_set_$X(res) + endif +!$OMP END CRITICAL (ezfio_critical) + end """ diff --git a/src/grid.irp.f b/src/grid.irp.f index fb4f8cd..964adfd 100644 --- a/src/grid.irp.f +++ b/src/grid.irp.f @@ -60,10 +60,10 @@ grid_y_num = Npoints(2) grid_z_num = Npoints(3) - call get_grid_point_num(Npoints) - call get_grid_origin(origin) - call get_grid_opposite(opposite) - call get_grid_step_size(step_size) + call set_grid_point_num(Npoints) + call set_grid_origin(origin) + call set_grid_opposite(opposite) + call set_grid_step_size(step_size) END_PROVIDER