diff --git a/LICENSE b/LICENSE new file mode 100644 index 000000000..2eddfaf82 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) [2016] [Felipe Zapata] + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/nac/basisSet/basisNormalization.py b/nac/basisSet/basisNormalization.py index f47654d3d..ea9e5ad7a 100644 --- a/nac/basisSet/basisNormalization.py +++ b/nac/basisSet/basisNormalization.py @@ -1,27 +1,24 @@ -__author__ = "Felipe Zapata" +__all__ = ['createNormalizedCGFs'] # ================> Python Standard and third-party <========== -from itertools import groupby -from functools import partial, reduce from math import pi, sqrt -from pymonad import curry - -import numpy as np # =======================> Internal modules <================================== -from .contractedGFs import createUniqueCGF, expandBasisOneCGF -from nac.common import AtomData, CGF +from .contractedGFs import createUniqueCGF +from nac.common import CGF from nac.integrals.overlapIntegral import sijContracted from nac.integrals.multipoleIntegrals import calcOrbType_Components -from qmworks.utils import concatMap, fst, product, snd +from qmworks.utils import product # =======================> Basis set normalization <=========================== -def normalizeCGFAtoms(atoms): +def createNormalizedCGFs(f5, basisName, softName, mol): """ + Using a HDF5 file object, it reads the basis set and generates + the set of normalized Contracted Gaussian functions. The basis set is expanded in contracted gaussian function and the normalization. The norm of each contracted is given by the following equation @@ -37,30 +34,16 @@ def normalizeCGFAtoms(atoms): N = sqrt (1 / sum sum ci* cj * ni * nj * ) Therefore the contracted normalized gauss function is given by |Fi> = N * (sum ci* ni* x^lx * y^ly * z ^lz * exp(-ai * R^2)) - """ - def fun(atom): - s = atom.symbol - xyz = atom.coordinates - cgfs = atom.cgfs - cgfsN = [normGlobal(cs, xyz) for cs in cgfs] - return AtomData(s, xyz, cgfsN) - - return list(map(fun, atoms)) - -def createNormalizedCGFs(f5, basisName, softName, mol): - """ - Using a HDF5 file object, it reads the basis set and generates - the set of CGF for the given stored as a Plams Molecule :param f5: HDF5 file :type f5: h5py handler :param basisName: Name of the basis set :type basisName: String :param softName: Name of the used software :type softName: String - :param atomXYZ: list of tuples containing the atomic label and + :param mol: list of tuples containing the atomic label and cartesian coordinates - :type atomXYZ: list of named Tuples ATomXYZ + :type mol: list of named Tuples ATomXYZ """ ls = [atom.symbol for atom in mol] # create only one set of CGF for each atom in the molecule @@ -87,7 +70,7 @@ def normCoeff(cgf): cs, es = cgf.primitives orbType = cgf.orbType indexes = [calcOrbType_Components(orbType, k) for k in range(3)] - prod = product([facOdd(2 * k - 1) for k in indexes]) + prod = product(facOdd(2 * k - 1) for k in indexes) angFun = lambda x: prod / (4 * x) ** sum(indexes) fun = lambda c, e: c / (sqrt(angFun(e) * (pi / (2.0 * e)) ** 1.5)) @@ -95,90 +78,10 @@ def normCoeff(cgf): return newCs -def cgftoMoldenFormat(cgf): - cs, es = cgf.primitives - l = cgf.orbType - r0 = [0.0] * 3 - csN = normCoeff(cgf) - cgfN = CGF((csN, es), l) - sij = sijContracted((r0, cgfN), (r0, cgfN)) - n = sqrt(1.0 / sij) - newCs = [n * x for x in cs] - - return newCs - - -# Software dependent functions -# =============================>Cp2K<================================= - - -def cp2kCoefftoMoldenFormat(es, css, formatB): - orbLabels = ['s', 'p', 'd', 'f'] - fsCont = list(map(int, formatB[4:])) - contract = list(zip(fsCont, orbLabels)) - - def go(acc_i, nl): - index, acc = acc_i - n, l = nl - xss = css[index: n + index] - funCGF = partial(expandBasisOneCGF, l, es) - rss = list(map(funCGF, xss)) - return (index + n, acc + rss) - - cgfs = snd(reduce(go, contract, (0, []))) - - return np.array(list(map(cgftoMoldenFormat, cgfs))) - - -# ===========================>Turbomole<======================================= - - -def turbomoleBasis2MoldenFormat(file_h5, pathBasis, basisName, softName, ls): - - def funMolden(cgf): - cs, es = cgf.primitives - l = cgf.orbType - newCS = cgftoMoldenFormat(cgf) - return CGF((newCS, es), l) - - atomsCGF = createUniqueCGF(file_h5, basisName, softName, ls) - cgfsNormal = [list(map(funMolden, cgfs)) for cgfs in atomsCGF] - - return cgfsNormal - - -def getOneCoeff(cgfs): - - @curry - def pred(l, cgf): - l2 = cgf.orbType - return l == l2 - - s = list(filter(pred('S'), cgfs)) - p = list(filter(pred('Px'), cgfs)) - d = list(filter(pred('Dxx'), cgfs)) - f = list(filter(pred('Fxxx'), cgfs)) - return concatMap(lambda xs: [fst(x.primitives) for x in xs], - [s, p, d, f]) - # ============================================ # Auxiliar functions -def groupByOrbType(cgfs): - def funOrb(cs): - l = cs.orbType - if l[0] == 'S': - return 's' - elif l[0] == 'Px': - return 'p' - elif l[0] == 'Dxx': - return 'd' - elif l[0] == 'Fxxx': - return 'f' - return groupby(cgfs, funOrb) - - def facOdd(i): """ (2k -1) !! = (2k)!/(2^k * k!) diff --git a/nac/basisSet/contractedGFs.py b/nac/basisSet/contractedGFs.py index 8834a1a5e..712e70a30 100644 --- a/nac/basisSet/contractedGFs.py +++ b/nac/basisSet/contractedGFs.py @@ -13,57 +13,59 @@ # ==========================<>================================= -def createCGF(file_h5, pathBasis, basisName, softName, ls): +def createCGF(file_h5, path_basis, basis_name, softName, ls): """ """ uniqLabels = calculateUniqueLabel(ls) - bss = [readBasisSet(file_h5, basisName, softName, l) for l in uniqLabels] + bss = [readBasisSet(file_h5, basis_name, softName, l) for l in uniqLabels] ds = dict(zip(uniqLabels, bss)) return [ds[l] for l in ls] -def createUniqueCGF(f5, basisName, packageName, ls): +def createUniqueCGF(f5, basis_name, package_name, ls): """ Using a HDF5 file Object, it reads the basis set and generates the set of unique CGFs for the given atoms :param f5: HDF5 file :type f5: H5py handler - :param basisName: Name of the basis set - :type basisName: String - :param packageName: Name of the used software - :type packageName: String + :param basis_name: Name of the basis set + :type basis_name: String + :param package_name: Name of the used software + :type package_name: String :param ls: List of Atomics labels :type ls: [Strings] """ uniqLabels = calculateUniqueLabel(ls) - bss = [readBasisSet(f5, basisName, packageName, l) for l in uniqLabels] + bss = [readBasisSet(f5, basis_name, package_name, l) for l in uniqLabels] return (uniqLabels, bss) -def readBasisSet(f5, basisName, packageName, l): +def readBasisSet(f5, basis_name, package_name, l): """ :param f5: HDF5 file :type f5: H5py handler - :param basisName: Name of the basis set - :type basisName: String - :param packageName: Name of the used software - :type packageName: String + :param basis_name: Name of the basis set + :type basis_name: String + :param package_name: Name of the used software + :type package_name: String :param l: List of Atomics labels :type l: Strings """ - basisName = basisName.upper() - pathExpo = join('/', packageName, "basis", l.lower(), basisName, "exponents") - pathCoef = join('/', packageName, "basis", l.lower(), basisName, "coefficients") - - dsetExpo = f5[pathExpo] - ess = dsetExpo[...] - dsetCoef = f5[pathCoef] - css = dsetCoef[...] + basis_name = basis_name.upper() + path_expo = join('/', package_name, "basis", l.lower(), basis_name, "exponents") + path_coef = join('/', package_name, "basis", l.lower(), basis_name, "coefficients") + + if path_expo not in f5 or path_coef not in f5: + msg = 'The basis set named:{} is not stored in the HDF5 file'.format(basis_name) + raise RuntimeError(msg) + ess = f5[path_expo].value + dsetCoef = f5[path_coef] + css = dsetCoef.value formatB = dsetCoef.attrs["basisFormat"] - return generateCGF(ess, css, formatB, packageName) + return generateCGF(ess, css, formatB, package_name) def generateCGF(ess, css, formats, softName): @@ -187,9 +189,9 @@ def expandBasisOneCGF(l, es, cs): return CGF(primitives, 'Fxxx') -def saveBasis(f5, pathBasis, softName): +def saveBasis(f5, path_basis, softName): - keyBasis = InputKey("basis", [pathBasis]) + keyBasis = InputKey("basis", [path_basis]) if softName == 'cp2k': cp2k2hdf5(f5, [keyBasis]) diff --git a/nac/integrals/nonAdiabaticCoupling.py b/nac/integrals/nonAdiabaticCoupling.py index 4a957fd28..f91babad9 100644 --- a/nac/integrals/nonAdiabaticCoupling.py +++ b/nac/integrals/nonAdiabaticCoupling.py @@ -4,7 +4,6 @@ from functools import partial from multiprocessing import Pool import numpy as np -import sys # =============================> Internal modules <============================ from nac.integrals.overlapIntegral import sijContracted from nac.integrals.multipoleIntegrals import createTupleXYZ_CGF @@ -96,24 +95,3 @@ def chunkSij(xyz_cgfs0, xyz_cgfs1, dim, i): return xs - -def calcOverlapMtxSeq(cgfsN, r0, r1): - """ - calculate the overlap matrix using the atomic basis at two - different geometries: R0 and R1. - """ - xyz_cgfs0 = np.array(concat([createTupleXYZ_CGF(xs, cgss) - for xs, cgss in zip(r0, cgfsN)])) - xyz_cgfs1 = np.array(concat([createTupleXYZ_CGF(xs, cgss) - for xs, cgss in zip(r1, cgfsN)])) - dim = len(xyz_cgfs0) - xs = np.empty((dim, dim)) - - for i in range(dim): - for j in range(dim): - t1 = xyz_cgfs0[i] - t2 = xyz_cgfs1[j] - xs[i, j] = sijContracted(t1, t2) - # print(i, j, xs[i, j]) - return xs - diff --git a/nac/integrals/obaraSaika.pyx b/nac/integrals/obaraSaika.pyx deleted file mode 100644 index eafdcab32..000000000 --- a/nac/integrals/obaraSaika.pyx +++ /dev/null @@ -1,108 +0,0 @@ -#cython: bounds_check=False - -__author__ = "Felipe Zapata" - -# ==========> Standard libraries and third-party <=============== -from libc.math cimport exp, sqrt -from math import pi - -# ==================================<>====================================== - -cpdef double sab(tuple gs1, tuple gs2) except? -1: - """ - Primitive overlap terms calculated with the Obara-Saika recurrence relations, - see: Molecular Electronic-Structure Theory. T. Helgaker, P. Jorgensen, J. Olsen. - John Wiley & Sons. 2000, pages: 345-346. - - .. math:: - s_i+1,j = X_PA * S_ij + 1 /(2*p) * (i * S_i-1,j + j * S_i,j-1) - s_i,j+1 = X_PB * S_ij + 1 /(2*p) * (i * S_i-1,j + j * S_i,j-1) - - - """ - cdef double c1, c2, cte, e1, e2, p, u - cdef double rab, rp, rpa, rpb, s00, prod = 1 - cdef int i, l1x, l2x - cdef list r1, r2 - cdef str l1, l2 - - r1, l1, (c1, e1) = gs1 - r2, l2, (c2, e2) = gs2 - cte = sqrt(pi / (e1 + e2)) - u = e1 * e2 / (e1 + e2) - p = 1.0 / (2.0 * (e1 + e2)) - for i in range(3): - l1x = calcOrbType_ComponentsC(l1, i) - l2x = calcOrbType_ComponentsC(l2, i) - rp = (e1 * r1[i] + e2 * r2[i]) / (e1 + e2) - rab = r1[i] - r2[i] - rpa = rp - r1[i] - rpb = rp - r2[i] - s00 = cte * exp(-u * rab ** 2.0) - prod *= obaraSaika(p, s00,l1x, l2x, rpa, rpb) - - return c1 * c2 * prod - - -cdef double obaraSaika(double p, double s00x, int i, int j, double xpa, double xpb): - """ - The Obara-Saika Scheme to calculate overlap integrals - """ - if i < 0 or j < 0: - return 0 - elif i == 0 and j == 0: - return s00x - elif i == 1 and j == 0: - return xpa * s00x - elif i == 0 and j == 1: - return xpb * s00x - elif i == 1 and j == 1: - return s00x * (xpa * xpb + p) - elif i == 2 and j == 0: - return s00x * (xpa ** 2 + p) - elif i == 0 and j == 2: - return s00x * (xpb ** 2 + p) - elif i == 2 and j == 1: - return s00x * ((xpa ** 2) * xpb + p * (2 * xpa + xpb)) - elif i == 1 and j == 2: - return s00x * (xpa * (xpb ** 2) + p * (xpa + 2 * xpb)) - elif i >= 1: - return xpa * (obaraSaika(p, s00x, i - 1, j, xpa, xpb)) + \ - p * ((i - 1) * (obaraSaika(p, s00x, i - 2, j, xpa, xpb)) + - j * (obaraSaika(p, s00x, i - 1, j - 1, xpa, xpb))) - - elif j >= 1: - return xpb * (obaraSaika(p, s00x, i, j - 1, xpa, xpb)) + \ - p * (i * (obaraSaika(p, s00x, i - 1, j - 1, xpa, xpb)) + - (j - 1) * (obaraSaika(p, s00x, i, j - 2, xpa, xpb))) - - -cdef int calcOrbType_ComponentsC(str l, int x): - """ - Functions related to the orbital momenta indexes - """ - return orbitalIndexes[l, x] - -cdef dict orbitalIndexes -orbitalIndexes = { - ("S", 0): 0, ("S", 1): 0, ("S", 2): 0, - ("Px", 0): 1, ("Px", 1): 0, ("Px", 2): 0, - ("Py", 0): 0, ("Py", 1): 1, ("Py", 2): 0, - ("Pz", 0): 0, ("Pz", 1): 0, ("Pz", 2): 1, - ("Dxx", 0): 2, ("Dxx", 1): 0, ("Dxx", 2): 0, - ("Dxy", 0): 1, ("Dxy", 1): 1, ("Dxy", 2): 0, - ("Dxz", 0): 1, ("Dxz", 1): 0, ("Dxz", 2): 1, - ("Dyy", 0): 0, ("Dyy", 1): 2, ("Dyy", 2): 0, - ("Dyz", 0): 0, ("Dyz", 1): 1, ("Dyz", 2): 1, - ("Dzz", 0): 0, ("Dzz", 1): 0, ("Dzz", 2): 2, - ("Fxxx", 0): 3, ("Fxxx", 1): 0, ("Fxxx", 2): 0, - ("Fxxy", 0): 2, ("Fxxy", 1): 1, ("Fxxy", 2): 0, - ("Fxxz", 0): 2, ("Fxxz", 1): 0, ("Fxxz", 2): 1, - ("Fxyy", 0): 1, ("Fxyy", 1): 2, ("Fxyy", 2): 0, - ("Fxyz", 0): 1, ("Fxyz", 1): 1, ("Fxyz", 2): 1, - ("Fxzz", 0): 1, ("Fxzz", 1): 0, ("Fxzz", 2): 2, - ("Fyyy", 0): 0, ("Fyyy", 1): 3, ("Fyyy", 2): 0, - ("Fyyz", 0): 0, ("Fyyz", 1): 2, ("Fyyz", 2): 1, - ("Fyzz", 0): 0, ("Fyzz", 1): 1, ("Fyzz", 2): 2, - ("Fzzz", 0): 0, ("Fzzz", 1): 0, ("Fzzz", 2): 3 -} diff --git a/nac/schedule/components.py b/nac/schedule/components.py index 348367e03..b8f5d330c 100644 --- a/nac/schedule/components.py +++ b/nac/schedule/components.py @@ -15,8 +15,8 @@ from nac.basisSet.basisNormalization import createNormalizedCGFs from nac.schedule.scheduleCp2k import prepare_job_cp2k from qmworks.common import InputKey -from qmworks.hdf5.quantumHDF5 import cp2k2hdf5 -from qmworks.utils import chunksOf, flatten +from qmworks.hdf5.quantumHDF5 import (cp2k2hdf5, turbomole2hdf5) +from qmworks.utils import (chunksOf, flatten) # ==============================<>========================= @@ -47,6 +47,8 @@ def calculate_mos(package_name, all_geometries, project_name, path_hdf5, folders :type path_hdf5: String :param folders: path to the directories containing the MO outputs :type folders: String list + :param package_args: Settings for the job to run. + :type package_args: Settings :param calc_new_wf_guess_on_points: Calculate a new Wave function guess in each of the geometries indicated. By Default only an initial guess is computed. @@ -192,28 +194,33 @@ def split_file_geometries(pathXYZ): return list(map(flatten, chunksOf(xss, numat + 2))) -def create_dict_CGFs(path_hdf5, basisname, xyz, package_config=None): +def create_dict_CGFs(path_hdf5, basisname, xyz, package_name='cp2k', + package_config=None): """ + Try to read the basis from the HDF5 otherwise read it from a file and store + it in the HDF5 file. Finally, it reads the basis Set from HDF5 and calculate + the CGF for each atom. + :param path_hdf5: Path to the HDF5 file that contains the numerical results. type path_hdf5: String - - FIXME: Extended to other QM packages - If the Cp2k Basis are already stored in the hdf5 file continue, - otherwise read and store them in the hdf5 file. + :param basisname: Name of the Gaussian basis set. + :type basisname: String + :param xyz: List of Atoms. + :type xyz: [nac.common.AtomXYZ] """ - # Try to read the basis otherwise read it from a file + functions = {'cp2k': cp2k2hdf5, 'turbomole': turbomole2hdf5} + + basis_location = join(package_name, 'basis') with h5py.File(path_hdf5, chunks=True) as f5: - if "cp2k/basis" not in f5: + if basis_location not in f5: # Search Path to the file containing the basis set - # pathBasis = search_environ_var('BASISCP2K') pathBasis = package_config["basis"] keyBasis = InputKey("basis", [pathBasis]) - cp2k2hdf5(f5, [keyBasis]) # Store the basis sets - # Read the basis Set from HDF5 and calculate the CGF for each atom - dictCGFs = createNormalizedCGFs(f5, basisname, 'cp2k', xyz) + # Store the basis sets + functions[package_name](f5, [keyBasis]) - return dictCGFs + return createNormalizedCGFs(f5, basisname, package_name, xyz) def create_file_names(work_dir, i): @@ -232,4 +239,3 @@ def create_file_names(work_dir, i): # ============<>=============== - diff --git a/workflows/workflow_AbsortionSpectrum.py b/nac/workflows/workflow_AbsortionSpectrum.py similarity index 100% rename from workflows/workflow_AbsortionSpectrum.py rename to nac/workflows/workflow_AbsortionSpectrum.py diff --git a/workflows/workflow_ET.py b/nac/workflows/workflow_ET.py similarity index 100% rename from workflows/workflow_ET.py rename to nac/workflows/workflow_ET.py diff --git a/workflows/workflow_coupling.py b/nac/workflows/workflow_coupling.py similarity index 100% rename from workflows/workflow_coupling.py rename to nac/workflows/workflow_coupling.py diff --git a/workflows/workflow_cube.py b/nac/workflows/workflow_cube.py similarity index 100% rename from workflows/workflow_cube.py rename to nac/workflows/workflow_cube.py diff --git a/workflows/workflow_farming.py b/nac/workflows/workflow_farming.py similarity index 100% rename from workflows/workflow_farming.py rename to nac/workflows/workflow_farming.py diff --git a/setup.py b/setup.py index c35df9840..7aa6ce8b6 100644 --- a/setup.py +++ b/setup.py @@ -5,24 +5,26 @@ setup( name='NonAdiabaticCouling', - version='0.1.5', + version='0.1.6', description='Automation of computations in quantum chemistry', - license='', - url='', - author_email='', + license='MIT', + url='https://github.com/felipeZ/nonAdiabaticCoupling', + author='Felipe Zapata', + author_email='tifonzafel_gmail.com', keywords='chemistry Photochemistry Simulation', packages=["nac", "nac.basisSet", "nac.integrals", "nac.schedule", - "scripts"], + "nac.workflows"], classifiers=[ + 'License :: OSI Approved :: MIT License', 'Intended Audience :: Science/Research', 'programming language :: python :: 3.5', - 'development status :: 3 - alpha', + 'development status :: 4 - Beta', 'intended audience :: science/research', 'topic :: scientific/engineering :: chemistry' ], - install_requires=['cython', 'numpy', 'h5py', 'pymonad'], + install_requires=['cython', 'numpy', 'h5py', 'noodles', 'qmworks', 'pymonad'], cmdclass={'build_ext': build_ext}, - ext_modules=[Extension('obaraSaika', ['nac/integrals/obaraSaika.pyx']), - Extension('multipoleObaraSaika', ['nac/integrals/multipoleObaraSaika.pyx'])] + ext_modules=[Extension('multipoleObaraSaika', ['nac/integrals/multipoleObaraSaika.pyx'])], + extras_require={'test': ['nose', 'coverage']} ) diff --git a/test/test_basis_normalization.py b/test/test_basis_normalization.py new file mode 100644 index 000000000..cb4a65c7f --- /dev/null +++ b/test/test_basis_normalization.py @@ -0,0 +1,38 @@ + +# ===============================<>============================================ +from nac.basisSet import createNormalizedCGFs +from nac.common import AtomXYZ +from nac.integrals.overlapIntegral import sijContracted +from multiprocessing import Pool +import h5py +import numpy as np +# ===============================<>============================================ +path_hdf5 = 'test/test_files/ethylene.hdf5' + + +def test_normalization(): + """ + A CGFs is given by + |fi> = sum ci* ni* x^lx * y^ly * z ^lz * exp(-ai * R^2) + After normalization = 1 + """ + basis_name = "DZVP-MOLOPT-SR-GTH" + package_name = "cp2k" + mol = [AtomXYZ(symbol='cd', xyz=[])] + + with h5py.File(path_hdf5) as f5: + dict_cgfs = createNormalizedCGFs(f5, basis_name, package_name, mol) + + xyz = [0] * 3 + # iterate over the primitive gaussian functions + tuples = [(xyz, g) for g in dict_cgfs['cd']] + + with Pool() as p: + sii = p.starmap(sijContracted, [(t, t) for t in tuples]) + + # Expected a vector size which size is the number of CGFs with the integrals + # [ , ...] which is + # [1,1,...] + expected = np.ones(len(tuples)) + + assert np.sum(expected - sii) < 1.0e-8 diff --git a/test/test_cart2spherical.py b/test/test_cart2spherical.py new file mode 100644 index 000000000..3fabe593e --- /dev/null +++ b/test/test_cart2spherical.py @@ -0,0 +1,101 @@ + + +# ===============================<>============================================ +from math import sqrt +from nac.common import AtomXYZ +from nac.integrals import calc_transf_matrix + +import h5py +import numpy as np +# ===============================<>============================================ +path_hdf5 = 'test/test_files/ethylene.hdf5' + + +def test_cart2spherical(): + """ + Test to convert the cartesian to spherical representation for ``Cd`` + with the basis DZVP-MOLOPT-SR-GTH of CP2K. It must result in a matrix + of dimension (25, 30) with the values defined in the test. + """ + basis_name = "DZVP-MOLOPT-SR-GTH" + package_name = "cp2k" + # mol = [AtomXYZ(symbol='se', xyz=[]), AtomXYZ(symbol='cd', xyz=[])] + mol = [AtomXYZ(symbol='cd', xyz=[])] + + with h5py.File(path_hdf5) as f5: + mtx_test = calc_transf_matrix(f5, mol, basis_name, package_name) + + print("shape ", mtx_test.shape) + print("mtx_test ", mtx_test) + + mtx_spher2cart = np.zeros((25, 30)) + cte1 = sqrt(3 / 4) + # S-orbitals + mtx_spher2cart[0, 0] = 1 + mtx_spher2cart[1, 1] = 1 + # P-orbitals (order is Py, Pz, Px) + mtx_spher2cart[2, 3] = 1 + mtx_spher2cart[3, 4] = 1 + mtx_spher2cart[4, 2] = 1 + + mtx_spher2cart[5, 6] = 1 + mtx_spher2cart[6, 7] = 1 + mtx_spher2cart[7, 5] = 1 + + # D-orbitals. Order in sphericals d_2, d_1, d0, d+1, d+2. + # Order in cartesians Dxx, Dxy, Dxz, Dyy, Dyz, Dzz. + mtx_spher2cart[8, 9] = 1 # m=-2 Dxy + mtx_spher2cart[9, 12] = 1 # m=-1 Dyz + # m=0 Dz^2 -0.5( Dx^2 + Dy^2) + mtx_spher2cart[10, 13] = 1 + mtx_spher2cart[10, 8] = -0.5 + mtx_spher2cart[10, 11] = -0.5 + # m=1 Dxz + mtx_spher2cart[11, 10] = 1 + # m=2 Dx^2 - Dy^2 + mtx_spher2cart[12, 8] = cte1 + mtx_spher2cart[12, 11] = -cte1 + + # m=-2 Dxy + mtx_spher2cart[13, 15] = 1 + # m=-1 Dyz + mtx_spher2cart[14, 18] = 1 + # m=0 Dz^2 -0.5( Dx^2 + Dy^2) + mtx_spher2cart[15, 19] = 1 + mtx_spher2cart[15, 14] = -0.5 + mtx_spher2cart[15, 17] = -0.5 + # m=1 Dxz + mtx_spher2cart[16, 16] = 1 + # m=2 Dx^2 - Dy^2 + mtx_spher2cart[17, 14] = cte1 + mtx_spher2cart[17, 17] = -cte1 + + # F-orbitals. Order in sphericals f_3, f_2, f_1, f0, f+1, f+2, f+3. + # Order in cartesians + # Fxxx, Fxxy, Fxxz, Fxyy, Fxyz, Fxzz, Fyyy, Fyyz, Fyzz, Fzzz + + # m=-3 Fy(3x^2 - y^2) + mtx_spher2cart[18, 21] = 1.06066017 + mtx_spher2cart[18, 26] = -0.79056942 + # m=-2 Fxyz + mtx_spher2cart[19, 24] = 1 + # m=-1 some combination of Fx^2y Fy^3 Fyz^2 + mtx_spher2cart[20, 21] = -0.27386128 + mtx_spher2cart[20, 26] = -0.61237244 + mtx_spher2cart[20, 28] = 1.09544512 + # m=0 Dz^3 - 3/(2 Sqrt(5)) (Dx^2z + Dy^2z ) + mtx_spher2cart[21, 29] = 1 + mtx_spher2cart[21, 22] = -3 / (2 * sqrt(5)) + mtx_spher2cart[21, 27] = -3 / (2 * sqrt(5)) + # m=+1 Some combination of Fx^3 Fxy^2 FxZ^2 + mtx_spher2cart[22, 20] = -0.61237244 + mtx_spher2cart[22, 23] = -0.27386128 + mtx_spher2cart[22, 25] = 1.09544512 + # m=+2 Fz(x^2 - y^2) + mtx_spher2cart[23, 22] = cte1 + mtx_spher2cart[23, 27] = -cte1 + # m=+3 Fx(x^2 - 3y^2) + mtx_spher2cart[24, 20] = 0.79056942 + mtx_spher2cart[24, 23] = -1.06066017 + + assert np.sum(mtx_test - mtx_spher2cart) < 1e-8 diff --git a/test/test_coupling.py b/test/test_coupling.py new file mode 100644 index 000000000..8e75adfdc --- /dev/null +++ b/test/test_coupling.py @@ -0,0 +1,70 @@ + +from nac.basisSet.basisNormalization import createNormalizedCGFs +from nac.common import change_mol_units +from nac.schedule.components import split_file_geometries +from nac.schedule.scheduleCoupling import lazy_schedule_couplings +from pymonad import curry +from qmworks import run +from qmworks.parsers import parse_string_xyz +from utilsTest import try_to_remove + +import h5py +import numpy as np +# ===============================<>============================================ +path_hdf5 = 'test/test_files/ethylene.hdf5' +path_hdf5_test = 'test/test_files/test.hdf5' +path_xyz = 'test/test_files/threePoints.xyz' + + +def is_antisymmetric(arr): + """ + Check if a matrix is antisymmetric. Notice that the coupling matrix has + all the diagonal elements equal to zero. + """ + return np.sum(arr + np.transpose(arr)) < 1.0e-8 + + +def test_lazy_coupling(): + """ + The matrix containing the derivative coupling must be antisymmetric and + it should be equal to the already known value stored in the HDF5 file: + `test/test_files/ethylene.hdf5` + """ + basis_name = "DZVP-MOLOPT-SR-GTH" + package_name = "cp2k" + parser = curry(parse_string_xyz) + # function composition + new_fun = change_mol_units * parser + geometries = tuple(map(new_fun, split_file_geometries(path_xyz))) + + # The MOs were already computed an stored in ethylene.hdf5 + root_css = lambda x: 'ethylene/point_{}/cp2k/mo/coefficients'.format(x) + root_es = lambda x: 'ethylene/point_{}/cp2k/mo/exponents'.format(x) + mo_paths = [[root_es(i), root_css(i)] for i in range(3)] + + with h5py.File(path_hdf5) as f5, h5py.File(path_hdf5_test, 'w') as f6: + dict_cgfs = createNormalizedCGFs(f5, basis_name, package_name, + geometries[0]) + # Copy the MOs and trans_mtx to the temporal hdf5 + f6.create_group('ethylene') + f5.copy('ethylene/trans_mtx', f6['ethylene']) + for k in range(3): + p = 'ethylene/point_{}'.format(k) + f5.copy(p, f6['ethylene']) + + output_folder = 'ethylene' + rs = lazy_schedule_couplings(0, path_hdf5_test, dict_cgfs, + geometries, mo_paths, dt=1, + hdf5_trans_mtx='ethylene/trans_mtx', + output_folder=output_folder, + nCouplings=40) + path_coupling = run(rs) + + with h5py.File(path_hdf5, 'r') as f5, h5py.File(path_hdf5_test, 'r') as f6: + expected = f5[path_coupling].value + arr = f6[path_coupling].value + + # remove the hdf5 file used for testing + try_to_remove(path_hdf5_test) + + assert is_antisymmetric(arr) and (np.sum(arr - expected) < 1.0e-8) diff --git a/test/test_files/Cd16Se13_6HCOO.xyz b/test/test_files/Cd16Se13_6HCOO.xyz deleted file mode 100644 index 85b0f7861..000000000 --- a/test/test_files/Cd16Se13_6HCOO.xyz +++ /dev/null @@ -1,55 +0,0 @@ - 53 - i = 35, E = -1090.2070691316 - cd -1.5028105406 -1.5459377479 -1.7756986222 - cd 1.5243061265 1.8081140566 -1.3457910736 - cd 3.7354286880 1.3491683982 1.6954267174 - cd 1.1197722692 0.9481753626 4.3585240425 - cd 1.1367207931 3.9861966018 1.9010299788 - cd -1.1381971003 -4.2847180526 0.7495958194 - cd 1.6843934093 -1.7042128355 1.4232998227 - cd 4.3006892096 -0.8643132027 -1.4614863803 - cd 1.4157282737 -0.7726384357 -4.2075045348 - cd 1.7407026194 -3.8026623386 -1.8654382812 - cd -3.9922952794 -1.7807199983 0.9370423326 - cd -1.7568521939 1.3477933508 1.7863398583 - cd -1.6134835168 3.8954669590 -0.9361866509 - cd -1.4960389696 1.5276323547 -3.7384443131 - cd -4.3993594065 1.2994539499 -1.1441482830 - cd -1.4733609670 -1.9718503723 3.5635859638 - se -0.0684395576 -0.0314605241 0.0546172217 - se 3.0694101529 3.3577600044 0.2852495506 - se 3.1056767728 -0.4382627845 3.3950096686 - se -0.4537905377 2.8597848375 3.6051413291 - se -3.1189531856 -3.5477750576 -0.6975892960 - se 0.2657512307 -3.6858217397 2.8094766523 - se 3.4837683557 -2.9577240977 -0.1472534555 - se 3.2148905903 0.7611977002 -3.1860682732 - se 0.0239726386 -2.8540132679 -3.5715792486 - se -3.4583778916 -0.4437191668 3.0557479800 - se -3.5153025140 3.0659785854 0.5477197225 - se -0.0393551724 3.4732002571 -2.8981917411 - se -3.3882082445 -0.0836880447 -3.0958621596 - o -1.0028975020 1.0861108986 -5.8755740177 - o 5.5457115654 0.6112121294 0.4576316446 - o -0.2461507791 5.3063742941 0.3108038358 - o -0.5438610532 -0.7073437943 5.2315309073 - o -5.9304336777 -0.7911847067 0.2373672961 - o 0.3044061782 -5.4550307552 -0.6151330702 - c 0.8910962188 -6.3942361939 -1.2727029981 - o 1.7991476509 -6.1718018243 -2.1115543687 - h 0.5756418205 -7.4331658034 -1.0805726025 - c 6.5785003718 0.2557711963 -0.2037830484 - o 6.5580207611 -0.4666923216 -1.2447416278 - h 7.5623305943 0.6041872001 0.1543995620 - c -0.2054052861 0.4432562484 -6.6289949219 - o 0.7769682627 -0.3001457451 -6.3199923959 - h -0.3961319553 0.5445661182 -7.7132026151 - c 0.0755461957 6.3621039527 0.9739198189 - o 0.8592268513 6.3323577086 1.9568756928 - h -0.3485346997 7.3273633014 0.6504457231 - c -0.1096160947 -0.4568555899 6.4179327346 - o 0.7869957703 0.3931240588 6.6436978228 - h -0.5576823873 -1.0080249203 7.2614869847 - c -6.8292517073 -0.0890435270 -0.3217305171 - o -6.6377629757 0.9491166180 -1.0219364546 - h -7.8774431927 -0.4065566878 -0.1820519475 diff --git a/test/test_files/an.xyz b/test/test_files/an.xyz deleted file mode 100644 index 5656b2dff..000000000 --- a/test/test_files/an.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 - Energy: 0.0000000 - C 2.41929 0.60656 0.00000 - C 1.67147 1.82957 0.00000 - N 1.06529 2.80996 0.00000 - H 2.00000 0.00000 1.00000 - H 2.00000 0.00000 -1.00000 - H 3.60000 0.80000 0.00000 diff --git a/test/test_files/ethylene.hdf5 b/test/test_files/ethylene.hdf5 new file mode 100644 index 000000000..b6f494cc6 Binary files /dev/null and b/test/test_files/ethylene.hdf5 differ diff --git a/test/test_files/fivePoints.xyz b/test/test_files/fivePoints.xyz new file mode 100644 index 000000000..a6eed71be --- /dev/null +++ b/test/test_files/fivePoints.xyz @@ -0,0 +1,40 @@ +6 +molecule +C -2.580 0.068 0.000 +H -2.047 -0.859 0.000 +H -3.650 0.068 0.000 +C -1.905 1.243 0.000 +H -2.438 2.171 0.000 +H -0.835 1.243 0.000 +6 +molecule +C -2.578 0.072 0.002 +H -2.081 -0.859 -0.021 +H -3.645 0.048 0.001 +C -1.906 1.239 0.003 +H -2.434 2.208 0.001 +H -0.818 1.241 -0.031 +6 +molecule +C -2.574 0.076 -0.001 +H -2.066 -0.895 -0.019 +H -3.688 0.048 -0.008 +C -1.907 1.241 0.004 +H -2.430 2.187 0.026 +H -0.824 1.226 -0.037 +6 +molecule +C -2.569 0.080 -0.003 +H -2.051 -0.887 -0.032 +H -3.696 0.044 -0.017 +C -1.912 1.240 0.008 +H -2.435 2.164 0.030 +H -0.840 1.211 -0.042 +6 +molecule +C -2.570 0.079 0.000 +H -2.062 -0.914 -0.023 +H -3.696 0.057 -0.019 +C -1.911 1.242 0.006 +H -2.457 2.174 0.021 +H -0.801 1.209 -0.055 \ No newline at end of file diff --git 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8.514 -1.197 2.270 -C 9.715 0.537 1.656 -C 9.666 1.939 1.348 -C 8.402 2.573 1.187 -H 6.004 -1.330 2.210 -H 1.398 -0.343 1.654 -H 3.593 -1.422 2.271 -H 3.418 3.312 0.957 -H 1.379 2.147 1.267 -H 5.822 3.447 0.875 -H 8.386 3.568 0.789 -C 10.851 2.685 1.184 -C 10.973 -0.060 1.804 -H 11.085 -1.086 2.299 -C 12.153 0.636 1.648 -C 12.088 2.015 1.370 -C 13.434 -0.012 1.840 -H 13.580 -1.032 2.172 -C 14.589 0.755 1.715 -H 15.625 0.274 1.869 -C 14.545 2.157 1.392 -C 13.314 2.742 1.188 -H 13.324 3.745 0.738 -H 10.894 3.702 0.812 -H 15.489 2.695 1.263 -C 2.205 1.295 5.812 -C 3.419 0.864 5.297 -C 4.648 1.360 5.858 -C 4.609 2.285 6.934 -C 3.325 2.704 7.465 -C 2.188 2.120 6.926 -C 5.932 0.908 5.333 -C 5.842 2.843 7.458 -C 7.096 2.474 6.904 -C 7.093 1.520 5.872 -C 8.340 1.118 5.340 -H 8.429 0.569 4.413 -C 9.582 1.636 5.849 -C 9.533 2.612 6.861 -C 8.301 3.018 7.424 -H 5.934 0.365 4.417 -H 1.175 0.879 5.533 -H 3.534 0.344 4.394 -H 3.270 3.271 8.348 -H 1.243 2.438 7.307 -H 5.819 3.385 8.374 -H 8.249 3.607 8.321 -C 10.796 3.051 7.453 -C 10.865 1.182 5.374 -H 10.959 0.656 4.455 -C 12.053 1.688 5.860 -C 11.997 2.673 6.889 -C 13.281 1.309 5.304 -H 13.159 0.789 4.384 -C 14.487 1.859 5.789 -H 15.509 1.525 5.521 -C 14.420 2.766 6.898 -C 13.231 3.205 7.379 -H 13.244 3.774 8.334 -H 10.717 3.703 8.332 -H 15.271 3.014 7.389 -72 -molecule -C 2.358 0.204 1.604 -C 3.584 -0.423 1.841 -C 4.799 0.283 1.686 -C 4.724 1.643 1.360 -C 3.432 2.286 1.221 -C 2.300 1.594 1.391 -C 6.036 -0.329 1.868 -C 5.948 2.421 1.214 -C 7.204 1.811 1.389 -C 7.244 0.407 1.642 -C 8.507 -0.225 1.818 -H 8.492 -1.211 2.276 -C 9.717 0.540 1.656 -C 9.665 1.940 1.350 -C 8.404 2.573 1.191 -H 6.011 -1.335 2.206 -H 1.409 -0.348 1.642 -H 3.604 -1.401 2.275 -H 3.424 3.311 0.969 -H 1.380 2.145 1.280 -H 5.829 3.441 0.879 -H 8.383 3.566 0.791 -C 10.855 2.688 1.187 -C 10.973 -0.062 1.806 -H 11.079 -1.072 2.293 -C 12.158 0.645 1.651 -C 12.088 2.015 1.374 -C 13.438 -0.014 1.838 -H 13.572 -1.031 2.166 -C 14.590 0.759 1.714 -H 15.609 0.279 1.865 -C 14.546 2.155 1.394 -C 13.314 2.743 1.188 -H 13.310 3.738 0.741 -H 10.903 3.701 0.846 -H 15.479 2.701 1.263 -C 2.201 1.297 5.803 -C 3.416 0.864 5.296 -C 4.649 1.355 5.856 -C 4.610 2.283 6.935 -C 3.324 2.703 7.461 -C 2.188 2.118 6.922 -C 5.928 0.901 5.337 -C 5.841 2.841 7.458 -C 7.090 2.474 6.891 -C 7.093 1.519 5.873 -C 8.341 1.120 5.342 -H 8.417 0.571 4.419 -C 9.580 1.636 5.848 -C 9.535 2.618 6.858 -C 8.304 3.024 7.421 -H 5.945 0.361 4.419 -H 1.190 0.884 5.516 -H 3.531 0.346 4.385 -H 3.266 3.272 8.346 -H 1.240 2.431 7.300 -H 5.817 3.381 8.375 -H 8.239 3.595 8.327 -C 10.793 3.061 7.456 -C 10.865 1.178 5.379 -H 10.955 0.649 4.461 -C 12.053 1.688 5.868 -C 11.998 2.675 6.896 -C 13.285 1.306 5.303 -H 13.154 0.805 4.400 -C 14.485 1.862 5.792 -H 15.509 1.514 5.525 -C 14.419 2.762 6.897 -C 13.235 3.210 7.377 -H 13.233 3.769 8.328 -H 10.721 3.707 8.328 -H 15.259 3.005 7.404 -72 -molecule -C 2.357 0.204 1.603 -C 3.583 -0.428 1.837 -C 4.799 0.280 1.685 -C 4.729 1.641 1.358 -C 3.425 2.286 1.226 -C 2.297 1.590 1.396 -C 6.039 -0.331 1.867 -C 5.947 2.423 1.217 -C 7.208 1.811 1.390 -C 7.240 0.410 1.632 -C 8.503 -0.229 1.819 -H 8.473 -1.224 2.281 -C 9.713 0.536 1.658 -C 9.664 1.942 1.352 -C 8.399 2.577 1.185 -H 6.022 -1.348 2.206 -H 1.424 -0.351 1.631 -H 3.615 -1.386 2.279 -H 3.430 3.320 0.975 -H 1.376 2.140 1.294 -H 5.837 3.436 0.882 -H 8.377 3.569 0.792 -C 10.859 2.690 1.191 -C 10.973 -0.066 1.808 -H 11.069 -1.048 2.282 -C 12.163 0.653 1.654 -C 12.087 2.016 1.377 -C 13.442 -0.015 1.836 -H 13.560 -1.030 2.162 -C 14.592 0.764 1.713 -H 15.580 0.290 1.860 -C 14.547 2.151 1.397 -C 13.314 2.745 1.189 -H 13.294 3.731 0.746 -H 10.909 3.705 0.877 -H 15.468 2.708 1.264 -C 2.195 1.298 5.795 -C 3.431 0.870 5.301 -C 4.649 1.350 5.854 -C 4.610 2.282 6.936 -C 3.323 2.700 7.455 -C 2.187 2.116 6.918 -C 5.927 0.898 5.336 -C 5.839 2.839 7.457 -C 7.085 2.468 6.891 -C 7.094 1.517 5.873 -C 8.343 1.122 5.345 -H 8.401 0.570 4.422 -C 9.578 1.635 5.846 -C 9.538 2.624 6.857 -C 8.306 3.030 7.418 -H 5.958 0.353 4.416 -H 1.216 0.893 5.496 -H 3.524 0.341 4.366 -H 3.261 3.279 8.353 -H 1.231 2.424 7.297 -H 5.813 3.380 8.382 -H 8.231 3.586 8.336 -C 10.788 3.072 7.458 -C 10.870 1.176 5.376 -H 10.948 0.637 4.460 -C 12.052 1.689 5.877 -C 12.000 2.676 6.903 -C 13.290 1.302 5.302 -H 13.153 0.810 4.402 -C 14.482 1.864 5.795 -H 15.500 1.506 5.527 -C 14.417 2.757 6.893 -C 13.237 3.215 7.375 -H 13.221 3.761 8.317 -H 10.728 3.708 8.325 -H 15.274 3.005 7.430 -72 -molecule -C 2.357 0.204 1.604 -C 3.581 -0.433 1.833 -C 4.798 0.276 1.684 -C 4.735 1.640 1.356 -C 3.420 2.286 1.232 -C 2.294 1.586 1.402 -C 6.042 -0.333 1.866 -C 5.946 2.424 1.221 -C 7.212 1.812 1.390 -C 7.238 0.413 1.624 -C 8.500 -0.232 1.819 -H 8.458 -1.234 2.285 -C 9.709 0.532 1.660 -C 9.662 1.944 1.353 -C 8.395 2.580 1.180 -H 6.038 -1.364 2.210 -H 1.439 -0.356 1.622 -H 3.626 -1.381 2.285 -H 3.434 3.335 0.977 -H 1.367 2.133 1.307 -H 5.848 3.434 0.882 -H 8.369 3.577 0.790 -C 10.864 2.692 1.195 -C 10.973 -0.071 1.810 -H 11.056 -1.024 2.267 -C 12.169 0.660 1.659 -C 12.089 2.016 1.376 -C 13.446 -0.014 1.833 -H 13.544 -1.033 2.161 -C 14.594 0.769 1.712 -H 15.547 0.303 1.855 -C 14.547 2.147 1.400 -C 13.315 2.746 1.190 -H 13.276 3.725 0.751 -H 10.912 3.714 0.903 -H 15.457 2.714 1.266 -C 2.190 1.299 5.788 -C 3.432 0.870 5.299 -C 4.651 1.344 5.852 -C 4.611 2.282 6.938 -C 3.323 2.697 7.449 -C 2.187 2.115 6.913 -C 5.925 0.896 5.336 -C 5.836 2.837 7.455 -C 7.081 2.463 6.891 -C 7.095 1.515 5.872 -C 8.346 1.123 5.348 -H 8.403 0.603 4.418 -C 9.577 1.634 5.844 -C 9.542 2.630 6.857 -C 8.308 3.035 7.413 -H 5.971 0.344 4.408 -H 1.249 0.903 5.472 -H 3.515 0.333 4.346 -H 3.258 3.289 8.364 -H 1.217 2.419 7.298 -H 5.809 3.382 8.393 -H 8.225 3.577 8.349 -C 10.782 3.083 7.460 -C 10.874 1.174 5.373 -H 10.938 0.620 4.453 -C 12.051 1.690 5.886 -C 12.001 2.678 6.910 -C 13.296 1.300 5.303 -H 13.158 0.805 4.387 -C 14.479 1.867 5.800 -H 15.482 1.499 5.527 -C 14.415 2.751 6.889 -C 13.238 3.220 7.375 -H 13.209 3.754 8.305 -H 10.736 3.709 8.325 -H 15.306 3.011 7.462 diff --git a/test/test_multipoleOverlap.py b/test/test_multipoleOverlap.py deleted file mode 100644 index acd0df8e6..000000000 --- a/test/test_multipoleOverlap.py +++ /dev/null @@ -1,91 +0,0 @@ - -from math import sqrt -from qmworks.hdf5.quantumHDF5 import cp2k2hdf5 -from qmworks.parsers.xyzParser import readXYZ - -import h5py -import numpy as np -import os - - -# =================================<>========================================== -from nac.integrals.overlapIntegral import calcMtxOverlapP - -from utilsTest import (change_mol_units, create_dict_CGFs) - -from multipoleObaraSaika import sab -from nac.integrals.multipoleIntegrals import (calcMultipoleMatrixP, - build_primitives_gaussian) - -# =================================<>========================================== -path_hdf5 = 'test_files/test.hdf5' - - -def test_overlapMultipoles(): - """ - Test if the Obara-Saika scheme implemented in nac/integrals/obaraSaika.pyx - is the same that the general multipole integrals implemented in - nac/integrals/multipoleObaraSaika.pyx - """ - basis = 'DZVP-MOLOPT-SR-GTH' - mol = readXYZ('test_files/Cd16Se13_6HCOO.xyz') - mol = change_mol_units(mol) - labels = [at.symbol for at in mol] - - pathBasis = os.environ['BASISCP2K'] - - with h5py.File(path_hdf5) as f5: - dictCGFs = create_dict_CGFs(f5, cp2k2hdf5, pathBasis, - basis, 'cp2k', mol) - cgfsN = [dictCGFs[l] for l in labels] - arr = calcMtxOverlapP(mol, cgfsN) - brr = calcMtxOverlapP_old(mol, cgfsN) - - r = np.sum(arr - brr) - - assert r < 1e-6 -# ====================================<>======================================= - - -def sijContracted(t1, t2): - """ - Matrix entry calculation between two Contracted Gaussian functions. - Equivalent to < t1| t2 >. - - :param t1: tuple containing the cartesian coordinates and primitve gauss - function of the bra. - :type t1: (xyz, (Coeff, Expo)) - :param t2: tuple containing the cartesian coordinates and primitve gauss - function of the ket. - :type t2: (xyz, (Coeff, Expo)) - """ - gs1 = build_primitives_gaussian(t1) - gs2 = build_primitives_gaussian(t2) - - return sum(sab(g1, g2) for g1 in gs1 for g2 in gs2) - - -def calcMatrixEntry(xyz_cgfs, ixs): - """ - Computed each matrix element using an index a tuple containing the - cartesian coordinates and the primitives gauss functions. - - :param xyz_cgfs: List of tuples containing the cartesian coordinates - and the primitive gauss functions. - :type xyz_cgfs: [(xyz, (Coeff, Expo))] - :param ixs: Index of the matrix entry to calculate. - :type ixs: (Int, Int) - :returns: float - """ - i, j = ixs - t1 = xyz_cgfs[i] - t2 = xyz_cgfs[j] - return sijContracted(t1, t2) - - -def calcMtxOverlapP_old(atoms, cgfsN): - """ - Overlap matrix entry calculation between two Contracted Gaussian functions - """ - - return calcMultipoleMatrixP(atoms, cgfsN, calcMatrixEntry=calcMatrixEntry) diff --git a/test/test_overlap_turbomole.py b/test/test_overlap_turbomole.py index 96344d2ee..a60a83496 100644 --- a/test/test_overlap_turbomole.py +++ b/test/test_overlap_turbomole.py @@ -9,28 +9,21 @@ import os # ===============================<>============================================ -from nac.basisSet.basisNormalization import createNormalizedCGFs +from nac.schedule.components import create_dict_CGFs from nac.common import InputKey from nac.integrals.overlapIntegral import calcMtxOverlapP -from utilsTest import offdiagonalTolerance, triang2mtx, try_to_remove +from utilsTest import (offdiagonalTolerance, triang2mtx, try_to_remove) # ===============================<>============================================ -path_hdf5 = 'test_files/test.hdf5' -path_MO = 'test_files/aomix_ethylene.in' +path_basis = 'test/test_files/basis_turbomole' +path_hdf5 = 'test/test_files/test.hdf5' +path_MO = 'test/test_files/aomix_ethylene.in' +path_xyz = 'test/test_files/ethylene_au.xyz' -def create_dict_CGFs(f5, pathBasis, basisname, packageName, xyz): - """ - Store the basis set in HDF5 format - """ - keyBasis = InputKey("basis", [pathBasis]) - turbomole2hdf5(f5, [keyBasis]) # Store the basis sets - - return createNormalizedCGFs(f5, basisname, packageName, xyz) - - -def dump_MOs_coeff(handle_hdf5, pathEs, pathCs, nOrbitals, nOrbFuns): +def dump_MOs_coeff(handle_hdf5, path_es, path_css, number_of_orbs, + number_of_orb_funs): """ MO coefficients are stored in row-major order, they must be transposed to get the standard MO matrix. @@ -39,11 +32,12 @@ def dump_MOs_coeff(handle_hdf5, pathEs, pathCs, nOrbitals, nOrbFuns): :param job: Output File :type job: String """ - key = InputKey('orbitals', [path_MO, nOrbitals, nOrbFuns, pathEs, pathCs]) + key = InputKey('orbitals', [path_MO, number_of_orbs, number_of_orb_funs, + path_es, path_css]) turbomole2hdf5(handle_hdf5, [key]) - return pathEs, pathCs + return path_es, path_css def test_store_basisSet(): @@ -51,8 +45,7 @@ def test_store_basisSet(): Check if the turbomole basis set are read and store in HDF5 format. """ - pathBasis = 'test_files/basis_turbomole' - keyBasis = InputKey("basis", [pathBasis]) + keyBasis = InputKey("basis", [path_basis]) try_to_remove(path_hdf5) with h5py.File(path_hdf5, chunks=True) as f5: try: @@ -71,15 +64,16 @@ def test_store_MO_h5(): test if the MO are stored in the HDF5 format """ path = join('/turbomole', 'test', 'ethylene') - pathEs = join(path, 'eigenvalues') - pathCs = join(path, 'coefficients') - nOrbitals = 36 - nOrbFuns = 38 + path_es = join(path, 'eigenvalues') + path_css = join(path, 'coefficients') + number_of_orbs = 36 + number_of_orb_funs = 38 try_to_remove(path_hdf5) with h5py.File(path_hdf5, chunks=True) as f5: - pathEs, pathCs = dump_MOs_coeff(f5, pathEs, pathCs, nOrbitals, nOrbFuns) - if f5[pathEs] and f5[pathCs]: + path_es, path_css = dump_MOs_coeff(f5, path_es, path_css, + number_of_orbs, number_of_orb_funs) + if f5[path_es] and f5[path_css]: try_to_remove(path_hdf5) assert True else: @@ -87,31 +81,34 @@ def test_store_MO_h5(): assert False -def test_overlap2(): +def test_overlap(): """ The overlap matrix must fulfill the following equation C^(+) S C = I where S is the overlap matrix, C is the MO matrix and C^(+) conjugated complex. """ basis = 'def2-SV(P)' - mol = readXYZ('test_files/ethylene_au.xyz') + mol = readXYZ(path_xyz) labels = [at.symbol for at in mol] path = join('/turbomole', 'test', 'ethylene') - pathEs = join(path, 'eigenvalues') - pathCs = join(path, 'coefficients') - pathBasis = 'test_files/basis_turbomole' + path_es = join(path, 'eigenvalues') + path_css = join(path, 'coefficients') + + number_of_orbs = 36 + number_of_orb_funs = 38 - nOrbitals = 36 - nOrbFuns = 38 + # Build the Conctracted Gauss Functions + dictCGFs = create_dict_CGFs(path_hdf5, basis, mol, package_name='turbomole', + package_config={'basis': path_basis}) + cgfsN = [dictCGFs[l] for l in labels] with h5py.File(path_hdf5, chunks=True) as f5: - dictCGFs = create_dict_CGFs(f5, pathBasis, basis, 'turbomole', mol) - pathEs, pathCs = dump_MOs_coeff(f5, pathEs, pathCs, nOrbitals, nOrbFuns) - trr = f5[pathCs].value + path_es, path_css = dump_MOs_coeff(f5, path_es, path_css, + number_of_orbs, number_of_orb_funs) + trr = f5[path_css].value try_to_remove(path_hdf5) - cgfsN = [dictCGFs[l] for l in labels] dim = sum(len(xs) for xs in cgfsN) css = np.transpose(trr) mtx_overlap = triang2mtx(calcMtxOverlapP(mol, cgfsN), dim) diff --git a/test/workflow_coupling_pentacene.py b/test/workflow_coupling_pentacene.py deleted file mode 100644 index 6336201b3..000000000 --- a/test/workflow_coupling_pentacene.py +++ /dev/null @@ -1,382 +0,0 @@ -__author__ = "Felipe Zapata" - -# ================> Python Standard and third-party <========== -from collections import namedtuple -from functools import reduce, partial -from os.path import join - -import h5py -import os -import plams - -# ==================> Internal modules <========== -from nac.basisSet.basisNormalization import createNormalizedCGFs -from noodles import gather, schedule - -from qmworks.fileFunctions import search_environ_var -from qmworks import run, Settings -from qmworks.common import InputKey -from qmworks.hdf5.quantumHDF5 import cp2k2hdf5 -from qmworks.parsers import parse_string_xyz -from qmworks.utils import chunksOf, flatten -from nac.schedule.scheduleCoupling import (lazy_schedule_couplings, - schedule_transf_matrix, - write_hamiltonians) -from nac.schedule.scheduleCp2k import prepare_job_cp2k - -# ==============================<>========================= -# Tuple contanining file paths -JobFiles = namedtuple("JobFiles", ("get_xyz", "get_inp", "get_out", "get_MO")) - -# ==============================> Main <================================== - - -def generate_pyxaid_hamiltonians(package_name, project_name, all_geometries, - cp2k_args, use_wf_guess_each=1, - path_hdf5=None, enumerate_from=0): - """ - Use a md trajectory to generate the hamiltonian components to tun PYXAID - nmad. - - :param package_name: Name of the package to run the QM simulations. - :type package_name: String - :param project_name: Folder name where the computations - are going to be stored. - :type project_name: String - :param all_geometries: List of string cotaining the molecular geometries - numerical results. - :type path_traj_xyz: [String] - :param package_args: Specific settings for the package - :type package_args: dict - :param use_wf_guess_each: number of Computations that used a previous - calculation as guess for the wave function. - :type use_wf_guess_each: Int - :param enumerate_from: Number from where to start enumerating the folders - create for each point in the MD - :type enumerate_from: Int - :returns: None - """ - # Environmental Variables - cwd = os.path.realpath(".") - - basisName = cp2k_args.basis - work_dir = os.path.join(cwd, project_name) - if path_hdf5 is None: - path_hdf5 = os.path.join(work_dir, "quantum.hdf5") - - # Create Work_dir if it does not exist - if not os.path.exists(work_dir): - os.makedirs(work_dir) - - # Generate a list of tuples containing the atomic label - # and the coordinates to generate - # the primitive CGFs - atoms = parse_string_xyz(all_geometries[0]) - dictCGFs = create_dict_CGFs(path_hdf5, basisName, atoms) - - # Calculcate the matrix to transform from cartesian to spherical - # representation of the overlap matrix - hdf5_trans_mtx = schedule_transf_matrix(path_hdf5, atoms, - basisName, work_dir, - packageName=package_name) - - # Create a folder for each point the the dynamics - traj_folders = create_point_folder(work_dir, len(all_geometries), - enumerate_from) - - # prepare Cp2k Jobs - # Point calculations Using CP2K - mo_paths_hdf5 = calculate_mos(package_name, all_geometries, work_dir, - path_hdf5, traj_folders, cp2k_args, - use_wf_guess_each, enumerate_from) - - # Calculate Non-Adiabatic Coupling - # Number of Coupling points calculated with the MD trajectory - nPoints = len(all_geometries) - 2 - promise_couplings = [calculate_coupling(i, path_hdf5, dictCGFs, - all_geometries, - mo_paths_hdf5, hdf5_trans_mtx, - enumerate_from, - output_folder=work_dir) - for i in range(nPoints)] - path_couplings = gather(*promise_couplings) - - # Write the results in PYXAID format - path_hamiltonians = join(work_dir, 'hamiltonians') - if not os.path.exists(path_hamiltonians): - os.makedirs(path_hamiltonians) - - # Inplace scheduling of write_hamiltonians function. - # Equivalent to add @schedule on top of the function - schedule_write_ham = schedule(write_hamiltonians) - - promise_files = schedule_write_ham(path_hdf5, work_dir, mo_paths_hdf5, - path_couplings, nPoints, - path_dir_results=path_hamiltonians, - enumerate_from=enumerate_from) - - hams_files = run(promise_files) - - print(hams_files) -# ==============================> Tasks <===================================== - - -def calculate_mos(package_name, all_geometries, work_dir, path_hdf5, folders, - package_args, use_wf_guess_each, enumerate_from): - """ - Look for the MO in the HDF5 file if they do not exists calculate them by - splitting the jobs in batches given by the ``restart_chunk`` variables. - Only the first job is calculated from scratch while the rest of the - batch uses as guess the wave function of the first calculation in - the batch. - - :param all_geometries: list of molecular geometries - :type all_geometries: String list - :param work_dir: Path to the work directory - :type work_dir: String - :param path_hdf5: Path to the HDF5 file that contains the - numerical results. - :type path_hdf5: String - :param folders: path to the directories containing the MO outputs - :type folders: String list - :param use_wf_guess_each: number of Computations that used a previous - calculation as guess for the wave function. - :param enumerate_from: Number from where to start enumerating the folders - create for each point in the MD - :type enumerate_from: Int - :returns: path to nodes in the HDF5 file to MO energies and MO coefficients. - """ - def create_properties_path(i): - """ - Path inside HDF5 where the data is stored - """ - rs = join(work_dir, 'point_{}'.format(i), package_name, 'mo') - return [join(rs, 'eigenvalues'), join(rs, 'coefficients')] - - def search_data_in_hdf5(i): - """ - Search if the node exists in the HDF5 file. - """ - paths_to_prop = create_properties_path(i) - - with h5py.File(path_hdf5, 'r') as f5: - if isinstance(paths_to_prop, list): - pred = all(path in f5 for path in paths_to_prop) - else: - pred = paths_to_prop in f5 - - return paths_to_prop if pred else None - - path_to_orbitals = [] - - # Calculating initial guess - point_dir = folders[0] - job_files = create_file_names(point_dir, 0) - gs_0 = all_geometries[0] - guess_job = call_schedule_qm(package_name, package_args, - path_hdf5, point_dir, job_files, - 0, gs_0, None, store_in_hdf5=False) - - # calculate the rest of the job using the previous point as initial guess - for j, gs in enumerate(all_geometries): - k = j + enumerate_from - point_dir = folders[j] - job_files = create_file_names(point_dir, k) - paths_to_prop = search_data_in_hdf5(k) - - # If the MOs are already store in the HDF5 format return the path - # to them and skip the calculation - if paths_to_prop is not None: - path_to_orbitals.append(paths_to_prop) - else: - promise_qm = call_schedule_qm(package_name, package_args, - path_hdf5, point_dir, job_files, - k, gs, guess_job) - path_to_orbitals.append(promise_qm.orbitals) - guess_job = promise_qm - - return gather(*path_to_orbitals) - - -def call_schedule_qm(packageName, package_args, path_hdf5, point_dir, - job_files, k, geometry, guess_job=None, - store_in_hdf5=True): - """ - Call an external computational chemistry software to do some calculations - - :param package_name: Name of the package to run the QM simulations. - :type package_name: String - :param package_args: Specific settings for the package - :type package_args: Settings - :param path_hdf5: Path to the HDF5 file that contains the - numerical results. - type path_hdf5: String - :param point_dir: path to the directory where the output is written. - :type point_dir: String - :param job_files: Tuple containing the absolute path to IO files. - :type job_files: NamedTuple - :param k: current point being calculate in the MD - :type k: Int - :param geometry: Molecular geometry - :type geometry: String - """ - prepare_and_schedule = {'cp2k': prepare_job_cp2k} - - job = prepare_and_schedule[packageName](geometry, job_files, package_args, k, - point_dir, hdf5_file=path_hdf5, - wfn_restart_job=guess_job, - store_in_hdf5=store_in_hdf5) - - return job - - -def calculate_coupling(i, path_hdf5, dictCGFs, all_geometries, mo_paths, - hdf5_trans_mtx, enumerate_from, output_folder=None): - """ - Calculate the non-adiabatic coupling using 3 consecutive set of MOs in - a dynamics. Explicitly declares that each Coupling Depends in - three set of MOs. - - :param i: nth coupling calculation. - :type i: Int - :param path_hdf5: Path to the HDF5 file that contains the - numerical results. - :type path_hdf5: String - :paramter dictCGFS: Dictionary from Atomic Label to basis set - :type dictCGFS: Dict String [CGF], - CGF = ([Primitives], AngularMomentum), - Primitive = (Coefficient, Exponent) - :param all_geometries: list of molecular geometries - :type all_geometries: String list - :param mo_paths: Path to the MO coefficients and energies in the - HDF5 file. - :type mo_paths: [String] - :param hdf5_trans_mtx: path to the transformation matrix in the HDF5 file. - :type hdf5_trans_mtx: String - :param enumerate_from: Number from where to start enumerating the folders - create for each point in the MD - :type enumerate_from: Int - :returns: promise to path to the Coupling inside the HDF5 - """ - j, k = i + 1, i + 2 - geometries = all_geometries[i], all_geometries[j], all_geometries[k] - - return lazy_schedule_couplings(i, path_hdf5, dictCGFs, geometries, mo_paths, - dt=1, hdf5_trans_mtx=hdf5_trans_mtx, - output_folder=output_folder, - enumerate_from=enumerate_from) - - -def create_point_folder(work_dir, n, enumerate_from): - """ - Create a new folder for each point in the MD trajectory. - - :returns: Paths lists. - """ - folders = [] - for k in range(enumerate_from, n + enumerate_from): - new_dir = join(work_dir, 'point_{}'.format(k)) - if not os.path.exists(new_dir): - os.makedirs(new_dir) - folders.append(new_dir) - - return folders - - -def split_file_geometries(pathXYZ): - """ - Reads a set of molecular geometries in xyz format and returns - a list of string, where is element a molecular geometry - - :returns: String list containing the molecular geometries. - """ - # Read Cartesian Coordinates - with open(pathXYZ) as f: - xss = f.readlines() - - numat = int(xss[0].split()[0]) - return list(map(flatten, chunksOf(xss, numat + 2))) - - -#FIXME: Extended to other QM packages -def create_dict_CGFs(path_hdf5, basisname, xyz): - """ - If the Cp2k Basis are already stored in the hdf5 file continue, - otherwise read and store them in the hdf5 file. - """ - # Try to read the basis otherwise read it from a file - with h5py.File(path_hdf5, chunks=True) as f5: - try: - f5["cp2k/basis"] - except KeyError: - # Search Path to the file containing the basis set - pathBasis = search_environ_var('BASISCP2K') - keyBasis = InputKey("basis", [pathBasis]) - cp2k2hdf5(f5, [keyBasis]) # Store the basis sets - # Read the basis Set from HDF5 and calculate the CGF for each atom - dictCGFs = createNormalizedCGFs(f5, basisname, 'cp2k', xyz) - - return dictCGFs - - -def create_file_names(work_dir, i): - """ - Creates a namedTuple with the name of the 4 files used - for each point in the trajectory - - :returns: Namedtuple containing the IO files - """ - file_xyz = join(work_dir, 'coordinates_{}.xyz'.format(i)) - file_inp = join(work_dir, 'point_{}.inp'.format(i)) - file_out = join(work_dir, 'point_{}.out'.format(i)) - file_MO = join(work_dir, 'mo_coeff_{}.out'.format(i)) - - return JobFiles(file_xyz, file_inp, file_out, file_MO) - -# ============<>=============== - - -# Example of Workflow -def main(): - plams.init() - project_name = 'test_pentacene' - - # create Settings for the Cp2K Jobs - cp2k_args = Settings() - cp2k_args.basis = "DZVP-MOLOPT-SR-GTH" - cp2k_args.potential = "GTH-PBE" - cp2k_args.cell_parameters = [[16.11886919,0.07814137,-0.697284243],[-0.215317662, 4.389405268, 1.408951791], [-0.216126961, 1.732808365, 9.748961085]] - cp2k_args.specific.cp2k.force_eval.dft.scf.added_mos = 100 - # cp2k_args.specific.cp2k.force_eval.dft.scf.diagonalization.jacobi_threshold = 1e-6 - - # Path to the MD geometries - path_traj_xyz = "./test_files/traj_12_points.xyz" - - # Work_dir - work_dir = os.path.realpath('.') - - # HDF5 path - path_hdf5 = 'quantum.hdf5' - - # all_geometries type :: [String] - geometries = split_file_geometries(path_traj_xyz) - - # Named the points of the MD starting from this number - enumerate_from = 0 - - # Hamiltonian computation - generate_pyxaid_hamiltonians('cp2k', project_name, geometries, cp2k_args, - path_hdf5=path_hdf5, - enumerate_from=enumerate_from) - plams.finish() - - #Assert Results - with h5py.File('quantum.hdf5', 'r') as f1, \ - h5py.File('./test_files/pentacene_test.hdf5', 'r') as f2: - dset1 = f1[join(work_dir, 'coupling_9')] - dset2 = f2['nfs/home6/fza900/pentacene/test/test_pentacene/coupling_9'] - arr1 = dset1[...] - arr2 = dset2[...] - - assert arr1 == arr2 -