diff --git a/docs/source/examples.rst b/docs/source/examples.rst index 4b6d1d9c5..32d5fbbce 100644 --- a/docs/source/examples.rst +++ b/docs/source/examples.rst @@ -1,4 +1,4 @@ -Examples +xamples -------- Generating representations using the ``Compound`` class diff --git a/qml/compound.py b/qml/compound.py index 1def6da03..f090dc45f 100644 --- a/qml/compound.py +++ b/qml/compound.py @@ -264,6 +264,7 @@ def generate_slatm(self, mbtypes, A version that works for periodic boundary conditions will be released soon. + NOTE: You will need to run the ``get_slatm_mbtypes()`` function to get the ``mbtypes`` input (or generate it manually). :param mbtypes: Many-body types for the whole dataset, including 1-, 2- and 3-body types. Could be obtained by calling ``get_slatm_mbtypes()``. @@ -292,6 +293,7 @@ def generate_slatm(self, mbtypes, if local: slatm = np.asarray(slatm) self.representation = slatm + def read_xyz(self, filename): """(Re-)initializes the Compound-object with data from an xyz-file. diff --git a/qml/fslatm.f90 b/qml/fslatm.f90 new file mode 100644 index 000000000..b87b01e52 --- /dev/null +++ b/qml/fslatm.f90 @@ -0,0 +1,740 @@ +! MIT License +! +! Copyright (c) 2017 Anders Steen Christensen, Bing Huang +! +! 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. + +module slatm_utils + + implicit none + +contains + +function linspace(x0, x1, nx) result(xs) + + implicit none + + double precision, intent(in) :: x0 + double precision, intent(in) :: x1 + integer, intent(in) :: nx + + double precision, dimension(nx) :: xs + + integer :: i + double precision :: step + + step = (x1 - x0) / (nx - 1) + + !$OMP PARALLEL DO + do i = 1, nx + xs(i) = x0 + (i - 1) * step + enddo + !$OMP END PARALLEL DO + +end function linspace + +function calc_angle(a, b, c) result(angle) + + implicit none + + double precision, intent(in), dimension(3) :: a + double precision, intent(in), dimension(3) :: b + double precision, intent(in), dimension(3) :: c + + double precision, dimension(3) :: v1 + double precision, dimension(3) :: v2 + + double precision :: cos_angle + double precision :: angle + + v1 = a - b + v2 = c - b + + v1 = v1 / norm2(v1) + v2 = v2 / norm2(v2) + + cos_angle = dot_product(v1,v2) + + ! Clipping + if (cos_angle > 1.0d0) cos_angle = 1.0d0 + if (cos_angle < -1.0d0) cos_angle = -1.0d0 + + angle = acos(cos_angle) + +end function calc_angle + +function calc_cos_angle(a, b, c) result(cos_angle) + + implicit none + + double precision, intent(in), dimension(3) :: a + double precision, intent(in), dimension(3) :: b + double precision, intent(in), dimension(3) :: c + + double precision, dimension(3) :: v1 + double precision, dimension(3) :: v2 + + double precision :: cos_angle + + v1 = a - b + v2 = c - b + + v1 = v1 / norm2(v1) + v2 = v2 / norm2(v2) + + cos_angle = dot_product(v1,v2) + +end function calc_cos_angle + +end module slatm_utils + +subroutine fget_sbot(coordinates, nuclear_charges, z1, z2, z3, rcut, nx, dgrid, sigma, coeff, ys) + + use slatm_utils, only: linspace, calc_angle, calc_cos_angle + + implicit none + + double precision, dimension(:,:), intent(in) :: coordinates + double precision, dimension(:), intent(in) :: nuclear_charges + double precision, intent(in) :: rcut + integer, intent(in) :: nx + double precision, intent(in) :: dgrid + double precision, intent(in) :: sigma + double precision, intent(in) :: coeff + double precision, dimension(nx), intent(out) :: ys + + ! MBtype + integer, intent(in) :: z1, z2, z3 + + integer, dimension(:), allocatable :: ias1, ias2, ias3 + integer :: nias1, nias2, nias3 + + integer :: ia1, ia2, ia3 + + double precision, allocatable, dimension(:, :) :: distance_matrix + + double precision :: norm + + integer :: i, j, k + integer :: natoms + + double precision, parameter :: eps = epsilon(0.0d0) + double precision, parameter :: pi = 4.0d0 * atan(1.0d0) + double precision :: d2r + double precision :: c0 + double precision :: ang + double precision :: cak + double precision :: cai + double precision :: prefactor + double precision :: r + double precision :: a0, a1 + double precision, dimension(nx) :: xs + double precision, dimension(nx) :: cos_xs + double precision :: inv_sigma + + natoms = size(coordinates, dim=1) + if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then + write(*,*) "ERROR: Coulomb matrix generation" + write(*,*) size(coordinates, dim=1), "coordinates, but", & + & size(nuclear_charges, dim=1), "atom_types!" + stop + endif + + ! Allocate temporary + allocate(distance_matrix(natoms, natoms)) + distance_matrix = 0.0d0 + + !$OMP PARALLEL DO PRIVATE(norm) + do i = 1, natoms + do j = i+1, natoms + norm = sqrt(sum((coordinates(j,:) - coordinates(i,:))**2)) + distance_matrix(i, j) = norm + distance_matrix(j, i) = norm + enddo + enddo + !$OMP END PARALLEL DO + + allocate(ias1(natoms)) + allocate(ias2(natoms)) + allocate(ias3(natoms)) + + ias1 = 0 + ias2 = 0 + ias3 = 0 + + nias1 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z1) then + nias1 = nias1 + 1 + ias1(nias1) = i + endif + enddo + + nias2 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z2) then + nias2 = nias2 + 1 + ias2(nias2) = i + endif + enddo + + nias3 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z3) then + nias3 = nias3 + 1 + ias3(nias3) = i + endif + enddo + + d2r = pi/180.0d0 + a0 = -20.0d0 * d2r + a1 = pi + 20.0d0 * d2r + + xs = linspace(a0, a1, nx) + + prefactor = 1.0d0 / 3.0d0 + + c0 = prefactor * (mod(z1,1000)*mod(z2,1000)*mod(z3,1000)) * coeff * dgrid + + + ys = 0.0d0 + inv_sigma = -1.0d0 / (2*sigma**2) + + !$OMP PARALLEL DO + do i = 1, nx + cos_xs(i) = cos(xs(i)) * c0 + enddo + !$OMP END PARALLEL do + + + if (z1 == z3) then + + !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC) + do ia1 = 1, nias1 + do ia2 = 1, nias2 + if (.not. ((distance_matrix(ias1(ia1),ias2(ia2)) > eps) .and. & + & (distance_matrix(ias1(ia1),ias2(ia2)) <= rcut))) cycle + do ia3 = ia1 + 1, nias3 + if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle + if (.not. ((distance_matrix(ias2(ia2),ias3(ia3)) > eps) .and. & + & (distance_matrix(ias2(ia2),ias3(ia3)) <= rcut))) cycle + + i = ias1(ia1) + j = ias2(ia2) + k = ias3(ia3) + + ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :)) + cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :)) + cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :)) + + r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j) + + ys = ys + (c0 + cos_xs*cak*cai)/(r**3) * ( exp((xs-ang)**2 * inv_sigma) ) + + enddo + enddo + enddo + !$OMP END PARALLEL do + + else + + !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC) + do ia1 = 1, nias1 + do ia2 = 1, nias2 + if (.not. ((distance_matrix(ias1(ia1),ias2(ia2)) > eps) .and. & + & (distance_matrix(ias1(ia1),ias2(ia2)) <= rcut))) cycle + do ia3 = 1, nias3 + if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle + if (.not. ((distance_matrix(ias2(ia2),ias3(ia3)) > eps) .and. & + & (distance_matrix(ias2(ia2),ias3(ia3)) <= rcut))) cycle + + i = ias1(ia1) + j = ias2(ia2) + k = ias3(ia3) + + ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :)) + cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :)) + cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :)) + + r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j) + ys = ys + (c0 + cos_xs*cak*cai)/(r**3 ) * ( exp((xs-ang)**2 * inv_sigma) ) + + enddo + enddo + enddo + !$OMP END PARALLEL do + + endif + + ! !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC) + ! do ia1 = 1, nias1 + ! do ia2 = 1, nias2 + ! if (.not. ((distance_matrix(ias1(ia1),ias2(ia2)) > eps) .and. & + ! & (distance_matrix(ias1(ia1),ias2(ia2)) <= rcut))) cycle + ! do ia3 = 1, nias3 + ! if ((z1 == z3) .and. (ias1(ia1) < ias3(ia3))) cycle + ! if (.not. ((distance_matrix(ias1(ia1),ias3(ia3)) > eps) .and. & + ! & (distance_matrix(ias1(ia1),ias3(ia3)) <= rcut))) cycle + ! if (.not. ((distance_matrix(ias2(ia2),ias3(ia3)) > eps) .and. & + ! & (distance_matrix(ias2(ia2),ias3(ia3)) <= rcut))) cycle + + ! i = ias1(ia1) + ! j = ias2(ia2) + ! k = ias3(ia3) + + ! ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :)) + ! cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :)) + ! cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :)) + + ! r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j) + + ! ! ys = ys + c0 *( (1.0d0 + cos_xs*cak*cai)/(r**3 ) ) * ( exp((xs-ang)**2 * inv_sigma) ) + ! ys = ys + (c0 + cos_xs*cak*cai)/(r**3 ) * ( exp((xs-ang)**2 * inv_sigma) ) + + ! enddo + ! enddo + ! enddo + ! !$OMP END PARALLEL do + + + deallocate(ias1) + deallocate(ias2) + deallocate(ias3) + deallocate(distance_matrix) + +end subroutine fget_sbot + +subroutine fget_sbot_local(coordinates, nuclear_charges, ia_python, z1, z2, z3, rcut, nx, dgrid, sigma, coeff, ys) + + use slatm_utils, only: linspace, calc_angle, calc_cos_angle + + implicit none + + double precision, dimension(:,:), intent(in) :: coordinates + double precision, dimension(:), intent(in) :: nuclear_charges + double precision, intent(in) :: rcut + integer, intent(in) :: nx + integer, intent(in) :: ia_python + double precision, intent(in) :: dgrid + double precision, intent(in) :: sigma + double precision, intent(in) :: coeff + double precision, dimension(nx), intent(out) :: ys + + ! MBtype + integer, intent(in) :: z1, z2, z3 + + integer, dimension(:), allocatable :: ias1, ias2, ias3 + integer :: nias1, nias2, nias3 + + integer :: ia1, ia2, ia3 + + double precision, allocatable, dimension(:, :) :: distance_matrix + + double precision :: norm + + integer :: i, j, k + integer :: natoms + + double precision, parameter :: eps = epsilon(0.0d0) + double precision, parameter :: pi = 4.0d0 * atan(1.0d0) + double precision :: d2r + double precision :: c0 + double precision :: ang + double precision :: cak + double precision :: cai + double precision :: prefactor + double precision :: r + double precision :: a0, a1 + double precision, dimension(nx) :: xs + double precision, dimension(nx) :: cos_xs + double precision :: inv_sigma + + logical :: stop_flag + + integer :: ia + ia = ia_python + 1 + + natoms = size(coordinates, dim=1) + if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then + write(*,*) "ERROR: Coulomb matrix generation" + write(*,*) size(coordinates, dim=1), "coordinates, but", & + & size(nuclear_charges, dim=1), "atom_types!" + stop + endif + + ! Allocate temporary + allocate(distance_matrix(natoms, natoms)) + distance_matrix = 0.0d0 + + !$OMP PARALLEL DO PRIVATE(norm) + do i = 1, natoms + do j = i+1, natoms + norm = sqrt(sum((coordinates(j,:) - coordinates(i,:))**2)) + distance_matrix(i, j) = norm + distance_matrix(j, i) = norm + enddo + enddo + !$OMP END PARALLEL DO + + allocate(ias1(natoms)) + allocate(ias2(natoms)) + allocate(ias3(natoms)) + + ias1 = 0 + ias2 = 0 + ias3 = 0 + + nias1 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z1) then + nias1 = nias1 + 1 + ias1(nias1) = i + endif + enddo + + nias2 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z2) then + nias2 = nias2 + 1 + ias2(nias2) = i + endif + enddo + + nias3 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z3) then + nias3 = nias3 + 1 + ias3(nias3) = i + endif + enddo + + stop_flag = .true. + do ia2 = 1, nias2 + if (ias2(ia2) == ia) stop_flag = .false. + enddo + if (stop_flag) return + + d2r = pi/180.0d0 + a0 = -20.0d0 * d2r + a1 = pi + 20.0d0 * d2r + + xs = linspace(a0, a1, nx) + + prefactor = 1.0d0 / 3.0d0 + + c0 = prefactor * (mod(z1,1000)*mod(z2,1000)*mod(z3,1000)) * coeff * dgrid + + + ys = 0.0d0 + inv_sigma = -1.0d0 / (2*sigma**2) + + !$OMP PARALLEL DO + do i = 1, nx + cos_xs(i) = cos(xs(i)) * c0 + enddo + !$OMP END PARALLEL do + + if (z1 == z3) then + + !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC) + do ia1 = 1, nias1 + if (.not. ((distance_matrix(ias1(ia1),ia) > eps) .and. & + & (distance_matrix(ias1(ia1),ia) <= rcut))) cycle + do ia3 = ia1 + 1, nias3 + if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle + if (.not. ((distance_matrix(ia,ias3(ia3)) > eps) .and. & + & (distance_matrix(ia,ias3(ia3)) <= rcut))) cycle + + i = ias1(ia1) + j = ia + k = ias3(ia3) + + ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :)) + cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :)) + cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :)) + + r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j) + + ys = ys + (c0 + cos_xs*cak*cai)/(r**3) * ( exp((xs-ang)**2 * inv_sigma) ) + + enddo + enddo + !$OMP END PARALLEL do + + else + + !$OMP PARALLEL DO PRIVATE(i,j,k,ang,cai,cak,r) REDUCTION(+:ys) SCHEDULE(DYNAMIC) + do ia1 = 1, nias1 + if (.not. ((distance_matrix(ias1(ia1),ia) > eps) .and. & + & (distance_matrix(ias1(ia1),ia) <= rcut))) cycle + do ia3 = 1, nias3 + if (distance_matrix(ias1(ia1),ias3(ia3)) > rcut) cycle + if (.not. ((distance_matrix(ia,ias3(ia3)) > eps) .and. & + & (distance_matrix(ia,ias3(ia3)) <= rcut))) cycle + + i = ias1(ia1) + j = ia + k = ias3(ia3) + + ang = calc_angle(coordinates(i, :), coordinates(j, :), coordinates(k, :)) + cak = calc_cos_angle(coordinates(i, :), coordinates(k, :), coordinates(j, :)) + cai = calc_cos_angle(coordinates(k, :), coordinates(i, :), coordinates(j, :)) + + r = distance_matrix(i,j) * distance_matrix(i,k) * distance_matrix(k,j) + ys = ys + (c0 + cos_xs*cak*cai)/(r**3 ) * ( exp((xs-ang)**2 * inv_sigma) ) + + enddo + enddo + !$OMP END PARALLEL do + + endif + + + + deallocate(ias1) + deallocate(ias2) + deallocate(ias3) + deallocate(distance_matrix) + +end subroutine fget_sbot_local + + +subroutine fget_sbop(coordinates, nuclear_charges, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower, ys) + + use slatm_utils, only: linspace + + implicit none + + double precision, dimension(:,:), intent(in) :: coordinates + double precision, dimension(:), intent(in) :: nuclear_charges + double precision, intent(in) :: rcut + integer, intent(in) :: nx + double precision, intent(in) :: dgrid + double precision, intent(in) :: sigma + double precision, intent(in) :: rpower + double precision, intent(in) :: coeff + double precision, dimension(nx), intent(out) :: ys + + integer, intent(in) :: z1, z2 + + double precision :: r0 + double precision :: r + double precision :: rcut2 + integer :: i + integer :: natoms + + integer, dimension(:), allocatable :: ias1, ias2 + integer :: nias1, nias2 + + integer :: ia1, ia2 + double precision, parameter :: eps = epsilon(0.0d0) + double precision, dimension(nx) :: xs + double precision, parameter :: pi = 4.0d0 * atan(1.0d0) + double precision :: c0 + double precision :: inv_sigma + + double precision, dimension(nx) :: xs0 + + natoms = size(coordinates, dim=1) + if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then + write(*,*) "ERROR: Coulomb matrix generation" + write(*,*) size(coordinates, dim=1), "coordinates, but", & + & size(nuclear_charges, dim=1), "atom_types!" + stop + endif + + allocate(ias1(natoms)) + allocate(ias2(natoms)) + + ias1 = 0 + ias2 = 0 + + nias1 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z1) then + nias1 = nias1 + 1 + ias1(nias1) = i + endif + enddo + + nias2 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z2) then + nias2 = nias2 + 1 + ias2(nias2) = i + endif + enddo + + + r0 = 0.1d0 + xs = linspace(r0, rcut, nx) + ys = 0.0d0 + + c0 = (mod(z1,1000)*mod(z2,1000)) * coeff + inv_sigma = -0.5d0 / sigma**2 + xs0 = c0/(xs**rpower) * dgrid + + rcut2 = rcut**2 + + if (z1.eq.z2) then + + !$OMP PARALLEL DO REDUCTION(+:ys) + do ia1 = 1, nias1 + do ia2 = ia1 + 1, nias2 + r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2) + + if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 ) + + enddo + enddo + !$OMP END PARALLEL DO + + else + + !$OMP PARALLEL DO REDUCTION(+:ys) + do ia1 = 1, nias1 + do ia2 = 1, nias2 + r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2) + + if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 ) + enddo + enddo + !$OMP END PARALLEL DO + + endif + + deallocate(ias1) + deallocate(ias2) + +end subroutine fget_sbop + +subroutine fget_sbop_local(coordinates, nuclear_charges, ia_python, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower, ys) + + use slatm_utils, only: linspace + + implicit none + + double precision, dimension(:,:), intent(in) :: coordinates + double precision, dimension(:), intent(in) :: nuclear_charges + double precision, intent(in) :: rcut + integer, intent(in) :: nx + integer, intent(in) :: ia_python + double precision, intent(in) :: dgrid + double precision, intent(in) :: sigma + double precision, intent(in) :: rpower + double precision, intent(in) :: coeff + double precision, dimension(nx), intent(out) :: ys + + integer, intent(in) :: z1, z2 + + double precision :: r0 + double precision :: r + double precision :: rcut2 + integer :: i + integer :: natoms + + integer, dimension(:), allocatable :: ias1, ias2 + integer :: nias1, nias2 + + integer :: ia1, ia2 + double precision, parameter :: eps = epsilon(0.0d0) + double precision, dimension(nx) :: xs + double precision, parameter :: pi = 4.0d0 * atan(1.0d0) + double precision :: c0 + double precision :: inv_sigma + + double precision, dimension(nx) :: xs0 + integer :: ia + + ia = ia_python + 1 + + natoms = size(coordinates, dim=1) + if (size(coordinates, dim=1) /= size(nuclear_charges, dim=1)) then + write(*,*) "ERROR: Coulomb matrix generation" + write(*,*) size(coordinates, dim=1), "coordinates, but", & + & size(nuclear_charges, dim=1), "atom_types!" + stop + endif + + allocate(ias1(natoms)) + allocate(ias2(natoms)) + + ias1 = 0 + ias2 = 0 + + nias1 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z1) then + nias1 = nias1 + 1 + ias1(nias1) = i + endif + enddo + + nias2 = 0 + do i = 1, natoms + if (int(nuclear_charges(i)).eq.z2) then + nias2 = nias2 + 1 + ias2(nias2) = i + endif + enddo + + + r0 = 0.1d0 + xs = linspace(r0, rcut, nx) + ys = 0.0d0 + + c0 = (mod(z1,1000)*mod(z2,1000)) * coeff + inv_sigma = -0.5d0 / sigma**2 + xs0 = c0/(xs**rpower) * dgrid + + rcut2 = rcut**2 + + if (z1.eq.z2) then + + !$OMP PARALLEL DO REDUCTION(+:ys) + do ia1 = 1, nias1 + do ia2 = ia1 + 1, nias2 + if ((ias1(ia1) /= ia).and.(ias2(ia2)/= ia)) cycle + r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2) + + if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 ) + + enddo + enddo + !$OMP END PARALLEL DO + + else + + !$OMP PARALLEL DO REDUCTION(+:ys) + do ia1 = 1, nias1 + do ia2 = 1, nias2 + if ((ias1(ia1) /= ia).and.(ias2(ia2)/= ia)) cycle + r = sum((coordinates(ias1(ia1),:) - coordinates(ias2(ia2),:))**2) + + if (r < rcut2) ys = ys + xs0 * exp( inv_sigma * (xs - sqrt(r))**2 ) + enddo + enddo + !$OMP END PARALLEL DO + + endif + + deallocate(ias1) + deallocate(ias2) + +end subroutine fget_sbop_local diff --git a/qml/representations.py b/qml/representations.py index d6600e69a..847f03f2e 100644 --- a/qml/representations.py +++ b/qml/representations.py @@ -280,6 +280,7 @@ def generate_bob(nuclear_charges, coordinates, atomtypes, asize = {"O":3, "C":7, return fgenerate_bob(nuclear_charges, coordinates, nuclear_charges, ids, nmax, n) + def get_slatm_mbtypes(nuclear_charges, pbc='000'): """ Get the list of minimal types of many-body terms in a dataset. This resulting list @@ -338,6 +339,7 @@ def get_slatm_mbtypes(nuclear_charges, pbc='000'): return mbtypes #, np.array(zs_ravel), np.array(nas) + def generate_slatm(coordinates, nuclear_charges, mbtypes, unit_cell=None, local=False, sigmas=[0.05,0.05], dgrids=[0.03,0.03], rcut=4.8, alchemy=False, pbc='000', rpower=6): @@ -422,7 +424,7 @@ def generate_slatm(coordinates, nuclear_charges, mbtypes, #print ' 001, pbc = ', pbc mbsi = get_sbop(mbtype, obj, iloc=iloc, ia=ia, \ sigma=sigmas[0], dgrid=dgrids[0], rcut=rcut, \ - pbc=pbc, rpower=rpower)[1] + pbc=pbc, rpower=rpower) mbsi *= 0.5 # only for the two-body parts, local rpst #print ' 002' if alchemy: @@ -440,7 +442,8 @@ def generate_slatm(coordinates, nuclear_charges, mbtypes, mbs_ia = np.concatenate( (mbs_ia, mbsi), axis=0 ) else: # len(mbtype) == 3: mbsi = get_sbot(mbtype, obj, iloc=iloc, ia=ia, \ - sigma=sigmas[1], dgrid=dgrids[1], rcut=rcut, pbc=pbc)[1] + sigma=sigmas[1], dgrid=dgrids[1], rcut=rcut, pbc=pbc) + if alchemy: n3 = len(mbsi) n3_0 = mbs_ia.shape[0] @@ -480,7 +483,8 @@ def generate_slatm(coordinates, nuclear_charges, mbtypes, mbs = np.concatenate( (mbs, mbsi), axis=0 ) elif len(mbtype) == 2: mbsi = get_sbop(mbtype, obj, sigma=sigmas[0], \ - dgrid=dgrids[0], rcut=rcut, rpower=rpower)[1] + dgrid=dgrids[0], rcut=rcut, rpower=rpower) + if alchemy: n2 = len(mbsi) @@ -497,7 +501,8 @@ def generate_slatm(coordinates, nuclear_charges, mbtypes, mbs = np.concatenate( (mbs, mbsi), axis=0 ) else: # len(mbtype) == 3: mbsi = get_sbot(mbtype, obj, sigma=sigmas[1], \ - dgrid=dgrids[1], rcut=rcut)[1] + dgrid=dgrids[1], rcut=rcut) + if alchemy: n3 = len(mbsi) n3_0 = mbs.shape[0] diff --git a/qml/slatm.py b/qml/slatm.py index 22b05d304..a43affe3f 100644 --- a/qml/slatm.py +++ b/qml/slatm.py @@ -20,45 +20,28 @@ # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE # SOFTWARE. + +from __future__ import print_function + import scipy.spatial.distance as ssd import itertools as itl import numpy as np -def get_pbc(obj, d0 = 3.6): - """ - automatically tell if an compound object is periodic or not - - :param d0: the threshhold value to tell if two cells are adjacent - :type d0: float - """ - - pbc = [] - - zs, ps, c = obj - na = len(zs); idxs = np.arange(na) - - for i in range(3): - psx = ps[:,i]; xmin = min(psx) - idxs_i = idxs[ psx == xmin ] - ps1 = ps[idxs_i[0]] + c[i] - if np.min( ssd.cdist([ps1,], ps)[0] ) < d0: - pbc.append( '1' ) - else: - pbc.append( '0' ) - - return ''.join(pbc) +from .fslatm import fget_sbot +from .fslatm import fget_sbot_local +from .fslatm import fget_sbop +from .fslatm import fget_sbop_local def update_m(obj, ia, rcut=9.0, pbc=None): """ retrieve local structure around atom `ia for periodic systems (or very large system) """ - zs, coords, c = obj v1, v2, v3 = c vs = ssd.norm(c, axis=0) - nns = []; ns = [] + nns = [] for i,vi in enumerate(vs): n1_doulbe = rcut/li n1 = int(n1_doulbe) @@ -83,7 +66,8 @@ def update_m(obj, ia, rcut=9.0, pbc=None): n123s = np.array(n123s, np.float) na = len(zs) - ai = m[ia]; cia = coords[ia] + cia = coords[ia] + if na == 1: ds = np.array([[0.]]) else: @@ -116,8 +100,9 @@ def get_boa(z1, zs_): return z1*np.array( [(zs_ == z1).sum(), ]) #return -0.5*z1**2.4*np.array( [(zs_ == z1).sum(), ]) + def get_sbop(mbtype, obj, iloc=False, ia=None, normalize=True, sigma=0.05, \ - rcut=4.8, dgrid=0.03, ipot=True, pbc='000', rpower=6): + rcut=4.8, dgrid=0.03, pbc='000', rpower=6): """ two-body terms @@ -139,77 +124,22 @@ def get_sbop(mbtype, obj, iloc=False, ia=None, normalize=True, sigma=0.05, \ # after update of `m, the query atom `ia will become the first atom ia = 0 - na = len(zs) - ds_triu = ssd.pdist(coords) # upper triangle part of distance matrix - ds = ssd.squareform(ds_triu) - dmin = 0.25 # Angstrom - assert np.all(ds_triu.ravel() > dmin), '#ERROR: two small distance detected!' - - ias = np.arange(na) - ias1 = ias[zs == z1] - ias2 = ias[zs == z2] - - if z1 == z2: - ias12 = list( itl.combinations(ias1,2) ) - else: - ias12 = itl.product(ias1,ias2) - - if iloc: - dsu = []; icnt = 0 - for j1,j2 in ias12: - if ia == j1 or ia == j2: - dsu.append( ds[j1,j2] ) - icnt += 1 - else: - dsu = [ ds[i,j] for (i,j) in ias12 ] - - dsu = np.array(dsu) - # bop potential distribution r0 = 0.1 - nx = (rcut - r0)/dgrid + 1 - xs = np.linspace(r0, rcut, nx) - ys0 = np.zeros(xs.shape) + nx = int((rcut - r0)/dgrid) + 1 - # update dsu by exluding d > 6.0 - nr = dsu.shape[0] - if nr > 0: - dsu = dsu[ dsu <= rcut ] - nr = len(dsu) - - #print ' -- dsu = ', dsu coeff = 1/np.sqrt(2*sigma**2*np.pi) if normalize else 1.0 - #print ' -- now calculating 2-body terms...' - if ipot: - # get distribution of 2-body potentials - # unit of x: Angstrom - c0 = (z1%1000)*(z2%1000)*coeff - ys = ys0 - for i in range(nr): - ys += ( c0/(xs**rpower) )*np.exp( -0.5*((xs-dsu[i])/sigma)**2 ) - ys *= dgrid - else: - # print distribution of distances - c0 = coeff - ys = ys0 - for i in range(nr): - ys += c0*np.exp( -0.5*((xs-dsu[i])/sigma)**2 ) - return xs, ys - -def vang(u,v): - cost = np.dot(u,v)/(np.linalg.norm(u) * np.linalg.norm(v)) - # sometimes, cost might be 1.00000000002, then np.arccos(cost) - # does not exist! - u = cost if abs(cost) <= 1 else 1.0 - return np.arccos( u ) + if iloc: + ys = fget_sbop_local(coords, zs, ia, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower) + else: + ys = fget_sbop(coords, zs, z1, z2, rcut, nx, dgrid, sigma, coeff, rpower) -def cvang(u,v): - return np.dot(u,v)/np.sqrt(np.dot(u,u)*np.dot(v,v)) + return ys -def get_sbot(mbtype, obj, iloc=False, ia=None, normalize=True, sigma=0.05, label=None, \ - rcut=4.8, dgrid=0.0262, ipot=True, pbc='000'): +def get_sbot(mbtype, obj, iloc=False, ia=None, normalize=True, sigma=0.05, \ + rcut=4.8, dgrid=0.0262, pbc='000'): """ sigma -- standard deviation of gaussian distribution centered on a specific angle @@ -231,78 +161,19 @@ def get_sbot(mbtype, obj, iloc=False, ia=None, normalize=True, sigma=0.05, label # after update of `m, the query atom `ia will become the first atom ia = 0 - na = len(zs) - ds = ssd.squareform( ssd.pdist(coords) ) - #get_date(' ds matrix calc done ') - - ias = np.arange(na) - ias1 = ias[zs == z1]; n1 = len(ias1) - ias2 = ias[zs == z2]; n2 = len(ias2) - ias3 = ias[zs == z3]; n3 = len(ias3) - tas = [] - - for ia1 in ias1: - ias2u = ias2[ np.logical_and( ds[ia1,ias2] > 0, ds[ia1,ias2] <= rcut ) ] - for ia2 in ias2u: - filt1 = np.logical_and( ds[ia1,ias3] > 0, ds[ia1,ias3] <= rcut ) - filt2 = np.logical_and( ds[ia2,ias3] > 0, ds[ia2,ias3] <= rcut ) - ias3u = ias3[ np.logical_and(filt1, filt2) ] - for ia3 in ias3u: - tasi = [ia1,ia2,ia3] - iok1 = (tasi not in tas) - iok2 = (tasi[::-1] not in tas) - if iok1 and iok2: - tas.append( tasi ) - - if iloc: - tas_u = [] - for tas_i in tas: - if ia == tas_i[1]: - tas_u.append( tas_i ) - tas = tas_u + # for a normalized gaussian distribution, u should multiply this coeff + coeff = 1/np.sqrt(2*sigma**2*np.pi) if normalize else 1.0 + # Setup grid in Python d2r = np.pi/180 # degree to rad - a0 = -20.0*d2r; a1 = np.pi + 20.0*d2r + a0 = -20.0*d2r + a1 = np.pi + 20.0*d2r nx = int((a1-a0)/dgrid) + 1 - xs = np.linspace(a0, a1, nx) - ys0 = np.zeros(nx, np.float) - nt = len(tas) - # u actually have considered the same 3-body term for - # three times, so rescale it - prefactor = 1.0/3 + if iloc: + ys = fget_sbot_local(coords, zs, ia, z1, z2, z3, rcut, nx, dgrid, sigma, coeff) + else: + ys = fget_sbot(coords, zs, z1, z2, z3, rcut, nx, dgrid, sigma, coeff) - # for a normalized gaussian distribution, u should multiply this coeff - coeff = 1/np.sqrt(2*sigma**2*np.pi) if normalize else 1.0 + return ys - tidxs = np.array(tas, np.int) - if ipot: - # get distribution of 3-body potentials - # unit of x: Angstrom - c0 = prefactor*(z1%1000)*(z2%1000)*(z3%1000)*coeff - ys = ys0 - for it in range(nt): - i,j,k = tas[it] - # angle spanned by i <-- j --> k, i.e., vector ji and jk - u = coords[i]-coords[j]; v = coords[k] - coords[j] - ang = vang( u, v ) # ang_j - #print ' -- (i,j,k) = (%d,%d,%d), ang = %.2f'%(i,j,k, ang) - cak = cvang( coords[j]-coords[k], coords[i]-coords[k] ) # cos(ang_k) - cai = cvang( coords[k]-coords[i], coords[j]-coords[i] ) # cos(ang_i) - ys += c0*( (1.0 + 1.0*np.cos(xs)*cak*cai)/(ds[i,j]*ds[i,k]*ds[j,k])**3 )*\ - ( np.exp(-(xs-ang)**2/(2*sigma**2)) ) - ys *= dgrid - else: - # print distribution of angles (unit: degree) - sigma = sigma/d2r - xs = xs/d2r - c0 = 1 - - ys = ys0 - for it in range(nt): - i,j,k = tas[it] - # angle spanned by i <-- j --> k, i.e., vector ji and jk - ang = vang( coords[i]-coords[j], coords[k]-coords[j] )/d2r - ys += c0*np.exp( -(xs-ang)**2/(2*sigma**2) ) - - return xs, ys diff --git a/setup.py b/setup.py index 8cff4877f..f677bbf1e 100755 --- a/setup.py +++ b/setup.py @@ -85,6 +85,15 @@ language = FORTRAN, f2py_options=['--quiet']) +ext_fslatm = Extension(name = 'fslatm', + sources = ['qml/fslatm.f90'], + extra_f90_compile_args = COMPILER_FLAGS, + extra_f77_compile_args = COMPILER_FLAGS, + extra_compile_args = COMPILER_FLAGS, + extra_link_args = LINKER_FLAGS, + language = FORTRAN, + f2py_options=['--quiet']) + # use README.md as long description def readme(): with open('README.md') as f: @@ -116,6 +125,7 @@ def setup_pepytools(): ext_fcho_solve, ext_fdistance, ext_fkernels, + ext_fslatm, ext_frepresentations, ], ) diff --git a/tests/data/slatm_global_representation.txt b/tests/data/slatm_global_representation.txt new file mode 100644 index 000000000..ef0729620 --- /dev/null +++ b/tests/data/slatm_global_representation.txt @@ -0,0 +1,10 @@ +4.000000000000000000e+00 6.000000000000000000e+00 0.000000000000000000e+00 2.471273006660021627e-239 2.592463917758303986e-231 2.632596925526966289e-223 2.307469881438461452e-215 1.637906996426518538e-207 9.054393127615419961e-200 3.799006770466666655e-192 1.188431021282686943e-184 2.736397212496340254e-177 4.593216476941164334e-170 5.579515672873861766e-163 4.876645224032062057e-156 3.052814782375715865e-149 1.363709857027312586e-142 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0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 diff --git a/tests/test_slatm.py b/tests/test_slatm.py index fcf3692fa..927212ec2 100644 --- a/tests/test_slatm.py +++ b/tests/test_slatm.py @@ -6,7 +6,7 @@ from qml.representations import get_slatm_mbtypes -def test_slatm_representation(): +def test_slatm_global_representation(): files = ["qm7/0001.xyz", "qm7/0002.xyz", @@ -19,9 +19,8 @@ def test_slatm_representation(): "qm7/0009.xyz", "qm7/0010.xyz"] - path = test_dir = os.path.dirname(os.path.realpath(__file__)) + path = os.path.dirname(os.path.realpath(__file__)) - print(path) mols = [] for xyz_file in files: @@ -31,9 +30,53 @@ def test_slatm_representation(): mbtypes = get_slatm_mbtypes(np.array([mol.nuclear_charges for mol in mols])) for i, mol in enumerate(mols): - mol.generate_slatm(mbtypes) + + mol.generate_slatm(mbtypes, local=False) X_qml = np.array([mol.representation for mol in mols]) - X_ref = np.loadtxt(path + "/data/slatm_representation.txt") + X_ref = np.loadtxt(path + "/data/slatm_global_representation.txt") assert np.allclose(X_qml, X_ref), "Error in SLATM generation" + + +def test_slatm_local_representation(): + + files = ["qm7/0001.xyz", + "qm7/0002.xyz", + "qm7/0003.xyz", + "qm7/0004.xyz", + "qm7/0005.xyz", + "qm7/0006.xyz", + "qm7/0007.xyz", + "qm7/0008.xyz", + "qm7/0009.xyz", + "qm7/0010.xyz"] + + path = os.path.dirname(os.path.realpath(__file__)) + + mols = [] + for xyz_file in files: + + mol = qml.Compound(xyz=path + "/" + xyz_file) + mols.append(mol) + + mbtypes = get_slatm_mbtypes(np.array([mol.nuclear_charges for mol in mols])) + + for i, mol in enumerate(mols): + mol.generate_slatm(mbtypes, local=True) + + X_qml = [] + for i, mol in enumerate(mols): + for rep in mol.representation: + X_qml.append(rep) + + X_qml = np.asarray(X_qml) + X_ref = np.loadtxt(path + "/data/slatm_local_representation.txt") + + assert np.allclose(X_qml, X_ref), "Error in SLATM generation" + +if __name__ == "__main__": + + test_slatm_global_representation() + test_slatm_local_representation() +