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multigrid DFT version 2 (pyscf#2078)
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@fishjojo
fishjojo authored Feb 22, 2024
1 parent 881dbbe commit 174e23c
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4 changes: 2 additions & 2 deletions examples/pbc/27-multigrid.py
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Expand Up @@ -31,9 +31,9 @@
#
# There are two ways to enable multigrid numerical integration
#
# Method 1: use multigrid.multigrid function to update SCF object
# Method 1: use multigrid.multigrid_fftdf function to update SCF object
#
mf = multigrid.multigrid(mf)
mf = multigrid.multigrid_fftdf(mf)
mf.kernel()

#
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238 changes: 238 additions & 0 deletions examples/pbc/27-multigrid2.py
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@@ -0,0 +1,238 @@
#from os.path import expanduser
#home_dir = expanduser("~")
#f = open(home_dir+'/.pyscf_conf.py', 'a')
# use FFTW for fft, this requires to compile the FFTW library
# cmake -DENABLE_FFTW=ON -DBUILD_FFTW=ON
#f.write('pbc_tools_pbc_fft_engine=\'FFTW\'')
#f.close()

import numpy
import pyscf
from pyscf import lib
from pyscf import pbc
from pyscf.pbc import gto as pbcgto
from pyscf.pbc import dft as pbcdft
from pyscf.pbc.dft import multigrid

cell=pbcgto.Cell()

#Molecule
boxlen=12.4138
cell.a=numpy.array([[boxlen,0.0,0.0],[0.0,boxlen,0.0],[0.0,0.0,boxlen]])
cell.atom="""
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H 5.987369 3.448974 3.590530
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H 2.248496 2.292119 5.670892
H 8.508264 1.653337 7.464411
H 8.066015 2.034597 6.067646
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H 6.630900 3.329981 12.079371
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H 4.465371 3.375459 5.665294
H 5.682663 4.264430 5.524498
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H 3.476076 1.498708 2.028983
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"""
cell.basis = 'gth-tzv2p'
cell.ke_cutoff = 200 # kinetic energy cutoff in a.u.
cell.max_memory = 8000 # in MB
cell.precision = 1e-6 # integral precision
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.use_loose_rcut = True # integral screening based on shell radii
cell.use_particle_mesh_ewald = True # use particle mesh ewald for nuclear repulsion
cell.build()
#cell = pbc.tools.super_cell(cell, [1,2,2]) #build super cell by replicating unit cell

mf=pbcdft.RKS(cell)
#mf.xc = "LDA, VWN"
mf.xc = "PBE,PBE"
mf.init_guess = 'atom' # atom guess is fast
mf.with_df = multigrid.MultiGridFFTDF2(cell)
mf.with_df.ngrids = 4 # number of sets of grid points
mf.kernel()

# Nuclear Gradients
from pyscf.pbc.grad import rks as rks_grad
grad = rks_grad.Gradients(mf)
g = grad.kernel()
22 changes: 20 additions & 2 deletions pyscf/gto/mole.py
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Expand Up @@ -61,6 +61,7 @@
NUC_MOD_OF = 2
PTR_ZETA = 3
PTR_FRAC_CHARGE = 4
PTR_RADIUS = 5
ATM_SLOTS = 6
ATOM_OF = 0
ANG_OF = 1
Expand Down Expand Up @@ -2412,6 +2413,15 @@ def ms(self, x):
else:
self.spin = int(round(2*x, 4))

@property
def enuc(self):
'''nuclear repulsion energy'''
if self._enuc is None:
self._enuc = self.energy_nuc()
return self._enuc
@enuc.setter
def enuc(self, enuc):
self._enuc = enuc

copy = copy

Expand Down Expand Up @@ -2576,6 +2586,9 @@ def build(self, dump_input=True, parse_arg=ARGPARSE,
# number of electrons are consistent.
self.nelec

# reset nuclear energy
self.enuc = None

if not self.magmom:
self.magmom = [0,] * self.natm
elif len(self.magmom) != self.natm:
Expand Down Expand Up @@ -2784,7 +2797,7 @@ def dump_input(self):

if self.verbose >= logger.INFO:
self.stdout.write('\n')
logger.info(self, 'nuclear repulsion = %.15g', self.energy_nuc())
logger.info(self, 'nuclear repulsion = %.15g', self.enuc)
if self.symmetry:
if self.topgroup == self.groupname:
logger.info(self, 'point group symmetry = %s', self.topgroup)
Expand Down Expand Up @@ -3050,6 +3063,9 @@ def set_geom_(self, atoms_or_coords, unit=None, symmetry=None,
mol.symmetry = symmetry
mol.build(False, False)

# reset nuclear energy
mol.enuc = None

if mol.verbose >= logger.INFO:
logger.info(mol, 'New geometry')
for ia, atom in enumerate(mol._atom):
Expand Down Expand Up @@ -3542,7 +3558,9 @@ def intor_by_shell(self, intor, shells, comp=None, grids=None):

eval_ao = eval_gto = eval_gto

energy_nuc = get_enuc = energy_nuc
energy_nuc = energy_nuc
def get_enuc(self):
return self.enuc

def get_ao_indices(self, bas_list, ao_loc=None):
'''
Expand Down
1 change: 1 addition & 0 deletions pyscf/gto/moleintor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -429,6 +429,7 @@ def _get_intor_and_comp(intor_name, comp=None):
'int2c2e_ip1ip2' : (9, 9),
'int2c2e_ipip1' : (9, 9),
'int3c1e' : (1, 1),
'int3c1e_ip1' : (3, 3),
'int3c1e_p2' : (1, 1),
'int3c1e_iprinv' : (3, 3),
'int2c2e' : (1, 1),
Expand Down
40 changes: 40 additions & 0 deletions pyscf/lib/CMakeLists.txt
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Expand Up @@ -136,6 +136,9 @@ else ()
set(CMAKE_INSTALL_RPATH "\$ORIGIN:\$ORIGIN/deps/lib:\$ORIGIN/deps/lib64")
endif ()

option(ENABLE_FFTW "Using fftw3" OFF)
option(BUILD_FFTW "Building fftw3" OFF)

add_subdirectory(np_helper)
add_subdirectory(gto)
add_subdirectory(vhf)
Expand Down Expand Up @@ -198,6 +201,12 @@ option(ENABLE_XCFUN "Using xcfun for XC functional library" ON)
option(BUILD_LIBXC "Download and build libxc library" ON)
option(BUILD_XCFUN "Download and build xcfun library" ON)

option(ENABLE_LIBXSMM "Using libxsmm" OFF)
option(BUILD_LIBXSMM "Building libxsmm" OFF)
if(APPLE)
set(ENABLE_LIBXSMM OFF)
endif()

if(NOT DISABLE_DFT)
add_subdirectory(dft)

Expand Down Expand Up @@ -237,8 +246,39 @@ if(ENABLE_XCFUN AND BUILD_XCFUN)
add_dependencies(xcfun_itrf libxcfun)
add_dependencies(dft libxcfun)
endif() # ENABLE_XCFUN

if(ENABLE_LIBXSMM AND BUILD_LIBXSMM)
if(NOT EXISTS "${PROJECT_SOURCE_DIR}/deps/include/libxsmm.h")
ExternalProject_Add(libxsmm
GIT_REPOSITORY https://github.com/hfp/libxsmm.git
GIT_TAG 1.17
PREFIX ${PROJECT_BINARY_DIR}/deps
INSTALL_DIR ${PROJECT_SOURCE_DIR}/deps
CONFIGURE_COMMAND ""
BUILD_IN_SOURCE True
BUILD_COMMAND make -j4 PREFIX=<INSTALL_DIR> CXX=${CMAKE_CXX_COMPILER} CC=${CMAKE_C_COMPILER} STATIC=0 MALLOC=0 INTRINSICS=2 install
INSTALL_COMMAND ""
)
add_dependencies(dft libxsmm)
endif()
endif()
endif() # DISABLE_DFT

if(ENABLE_FFTW AND BUILD_FFTW)
# if(NOT EXISTS "${PROJECT_SOURCE_DIR}/deps/include/fftw3.h")
ExternalProject_Add(libfftw3
URL https://www.fftw.org/fftw-3.3.10.tar.gz
PREFIX ${PROJECT_BINARY_DIR}/deps
INSTALL_DIR ${PROJECT_SOURCE_DIR}/deps
BUILD_IN_SOURCE True
CONFIGURE_COMMAND ./configure --enable-static=no --enable-shared=yes --enable-threads CXX=${CMAKE_CXX_COMPILER} CC=${CMAKE_C_COMPILER} prefix=<INSTALL_DIR>
BUILD_COMMAND make -j4 install
)
add_dependencies(fft libfftw3)
add_dependencies(pbc libfftw3)
# endif()
endif()

if(EXISTS "${PROJECT_SOURCE_DIR}/cmake.user.inc")
include("${PROJECT_SOURCE_DIR}/cmake.user.inc")
endif()
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