operations Module

This module contain initial_density, density, density matrix, molecular orbial density, wavefunction of molecular orbital, external potential, direct Coulomb potential, single-center integral, single-center Coulomb potential, Checking fidelity of molecular orbitals, and some other things


Uses


Functions

public function initial_density(p, g, a, b) result(rho)

prepares an initial electron density F%rho based on atomic electron densities

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(grid3d), intent(in) :: g
type(atom_set), intent(in) :: a(:)
type(basis), intent(in) :: b

Return Value real(kind=long), (g%n_grid)

public function initial_density_matrix(p, a, b) result(d)

this is the equivalent to initial_density but returns a density matrix instead of a grid density

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(atom_set), intent(in) :: a(:)
type(basis), intent(in) :: b

Return Value real(kind=long), (b%n_basis,b%n_basis)

public function density(g, b, dmatrix) result(rho)

computes electronic density on the grid density: where is a basis function

Arguments

Type IntentOptional Attributes Name
type(grid3d), intent(in) :: g
type(basis), intent(in) :: b
real(kind=long) :: dmatrix(b%n_basis,b%n_basis)

Return Value real(kind=long), (g%n_grid)

public function prodoverlap(p, f, strans, lcref) result(prodolap)

Calculate the product of all occupied orbital projections

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(wf_data), intent(in) :: f
real(kind=long), intent(in), dimension(f%n_basis, f%n_basis) :: strans

The overlap matrix SI(i,j) between the
real(kind=long), intent(in), dimension(f%n_basis, f%nr_basis) :: lcref

The reference MO coefficients

Return Value real(kind=long)

public function prodoverlapunrestricted(p, f, strans, lcrefa, lcrefb) result(prodolap)

Calculate the product of all occupied orbital projections

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(wf_data), intent(inout) :: f
real(kind=long), intent(in), dimension(f%n_basis, f%n_basis) :: strans

The overlap matrix SI(i,j) between the
real(kind=long), intent(in), dimension(f%n_basis, f%nr_basis) :: lcrefa

The reference MO coefficients
real(kind=long), intent(in), dimension(f%n_basis, f%nr_basis) :: lcrefb

The reference MO coefficients

Return Value real(kind=long)

public pure function occ_space(f, mo) result(n)

returns 0 for unoccupied MO 1 for singly occupied MO 2 for doubly occupied MO 2+i for orbital in average_occ_MO subspace i=1,...n if the orbitals are partially occupied

Arguments

Type IntentOptional Attributes Name
type(wf_data), intent(in) :: f
integer, intent(in) :: mo

Return Value integer

public function fidelity(lc, strans, lcref) result(fid)

computes the overlaps to reference orbitals squared

Arguments

Type IntentOptional Attributes Name
real(kind=long), intent(in), dimension(:, :) :: lc
real(kind=long), intent(in), dimension(:, :) :: strans
real(kind=long), intent(in), dimension(:, :) :: lcref

Return Value real(kind=long), dimension(size(lc,2))

public function nuclear_repulsion_energy(a, p) result(e_nuc)

nuclear repulsion energy

Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a(:)
type(param), intent(in) :: p

Return Value real(kind=long)

public function nuclear_repulsion_gradient(a, p) result(grad_e)

nuclear repulsion gradient

Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a(:)
type(param), intent(in) :: p

Return Value real(kind=long), (size(a,1)*3)

public function nuclear_repulsion_energy_crystal(g, a) result(e_nuc)

nuclear_repulsion_energy_crystal() for the crystalline case

Arguments

Type IntentOptional Attributes Name
type(grid3d), intent(in) :: g
type(atom_set), intent(in) :: a(:)

Return Value real(kind=long)

public function long_range_energies(p, g, f) result(e)

returns long range interaction energies

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(grid3d), intent(in) :: g
type(wf_data), intent(in) :: f

Return Value real(kind=long), (3)

public function potential_ext(g, a) result(v)

Nuc-elec potential

Arguments

Type IntentOptional Attributes Name
type(grid3d), intent(in) :: g
type(atom_set), intent(in) :: a(:)

Return Value real(kind=long), (g%n_grid)

public function potential_j(p, g, a, rho, q_a, dipole_a) result(v_j)

calculating the direct Coulomb potential a.k.a. Hartree potential or classical electron-electron repulsion potential

Read more…

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(grid3d), intent(in) :: g
type(atom_set), intent(in) :: a(:)
real(kind=long), intent(in) :: rho(:)
real(kind=long), intent(out), optional :: q_a(:)
real(kind=long), intent(out), optional :: dipole_a(:,:)

Return Value real(kind=long), (g%n_grid)

public function potential_j_mc(p, g, a, rho) result(v)

Yajiang's original implementation for the direct Coulomb potential - potential_J_MC() - potential_J_A_R() - integral_A() - potential_J_A()

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Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(grid3d), intent(in) :: g
type(atom_set), intent(in) :: a(:)
real(kind=long), intent(in) :: rho(:)

Return Value real(kind=long), dimension(g%n_grid)

public function integral_a(a, v) result(i)

integral on atomic grid

Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a
real(kind=long), intent(in) :: v(:)

Return Value real(kind=long)

public function potential_j_a(a, rho) result(v)

Calculating Coulomb potential on the atomic grid

Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a
real(kind=long), intent(in) :: rho(:)

Return Value real(kind=long), (a%n_r)

public function groundstate_occ(occ, ncore, open_shell, add_electrons) result(gs_occ)

returns ground state occupation numbers

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: occ(:)
integer, optional :: ncore
logical, optional :: open_shell
logical, optional :: add_electrons

Return Value integer, (size(occ))


Subroutines

public subroutine occ_overlap2_highspin_core(occ, occs, lc1, lc2, s12, ncore, overlap2)

returns overlap square between configurations in occ to configurations in occs with different molecular orbitals and basis sets considering only high-spin configurations

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: occ(:)
integer, intent(in) :: occs(:,:)
real(kind=long), intent(in) :: lc1(:,:)
real(kind=long), intent(in) :: lc2(:,:)
real(kind=long), intent(in) :: s12(:,:)
integer, intent(in) :: ncore
real(kind=long), intent(out) :: overlap2(size(occs,2))

public subroutine get_complement_combinations(n, k, combinations, complement)

given a list of combinations k out of n this subroutine returns the complement combinations

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: n
integer, intent(in) :: k
integer, intent(in) :: combinations(:,:)
integer, intent(out), allocatable :: complement(:,:)

public subroutine get_combinations(n, k, combinations)

returns the list of combinations k out of 1..n in lexicographical order

Arguments

Type IntentOptional Attributes Name
integer :: n
integer :: k
integer, allocatable :: combinations(:,:)

public subroutine single_excitation_occs(n_occ, occs, lower_limit, upper_limit)

returns a list of occupations, constructed from N_occ by exciting one electron

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: n_occ(:)
integer, intent(out), allocatable :: occs(:,:)
integer, optional :: lower_limit
integer, optional :: upper_limit

public subroutine single_excitation_occs2(in_occs, occs, lower_limit, upper_limit)

returns a list of occupations, constructed from N_occ by exciting one electron

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: in_occs(:,:)
integer, intent(out), allocatable :: occs(:,:)
integer, optional :: lower_limit
integer, optional :: upper_limit

public subroutine auto_active_space(occ, lc1, lc2, s12, active_space, ncore)

from an occupation occ and a new, LC1, and old, LC2, orbital set plus given basis set overlap matrix S12 return the orbital indices that are involved in the changes/rotations of orbitals Ncore is the number of core orbitals

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: occ(:)
real(kind=long), intent(in) :: lc1(:,:)
real(kind=long), intent(in) :: lc2(:,:)
real(kind=long), intent(in) :: s12(:,:)
integer, intent(out), allocatable :: active_space(:)
integer, intent(in), optional :: ncore

public subroutine general_active_space_occs(norbtot, nelectot, gass, occs)

returns a list of occupations in occs that distributes Nelectot electrons in Norbtot orbitals where the occupations comply with the general active space definitions provides by the list of gass: gass(i)%orbitals(:) is a list defining an orbital subset gass(i)%nmin the minimum number of electrons in this orbital subset gass(i)%nmax the maximum number of electrons in this orbital subset

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: norbtot
integer, intent(in) :: nelectot
type(gas), intent(in) :: gass(:)
integer, intent(out), allocatable :: occs(:,:)

public subroutine filter_sym_occs(irrep_prod, irrep_mo, irrep_state, occs_in, occs_out)

filters set of occupation numbers to meet symmetry restrictions

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: irrep_prod(:,:)
integer, intent(in) :: irrep_mo(:)
integer, intent(in) :: irrep_state
integer, intent(in) :: occs_in(:,:)
integer, intent(out), allocatable :: occs_out(:,:)

public subroutine filter_ras_occs(ras, occs_in, occs_out)

filters set of occupation numbers to meet ras restrictions

Arguments

Type IntentOptional Attributes Name
type(gas), intent(in) :: ras(:)
integer, intent(in), allocatable :: occs_in(:,:)
integer, intent(out), allocatable :: occs_out(:,:)

public subroutine active_space_occs(n_occ, active_space_mo, occs)

returns a list of occupations, constructed from N_occ by redistributing electrons wihtin the orbitals given in active_space_MO

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: n_occ(:)
integer, intent(in) :: active_space_mo(:)
integer, intent(out), allocatable :: occs(:,:)

public subroutine density_matrix(lc, occ, d)

computes the density matrix

Arguments

Type IntentOptional Attributes Name
real(kind=long), intent(in) :: lc(:,:)
real(kind=long), intent(in) :: occ(:)
real(kind=long), intent(out) :: d(size(lc,1),size(lc,1))

public subroutine rotate_av_orbitals(av_occ, cref, si, crot)

rotates the orbitals F%LC inside the av_occ(:)%MO subspace such that they best overlap with the orbitals in the av_occ(:)%MO subspace in Cref

Arguments

Type IntentOptional Attributes Name
type(average_occ), intent(in) :: av_occ(:)
real(kind=long), intent(in), dimension(:, :) :: cref
real(kind=long), intent(in), dimension(:, :) :: si
real(kind=long), intent(inout), dimension(:, :) :: crot

public subroutine print_atomic_quantity(a, g, v, output)

print spherically averaged quantity (potential or density) for each atom with and without multicenter decomposition

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Arguments

Type IntentOptional Attributes Name
type(atom_set), intent(in) :: a(:)
type(grid3d), intent(in) :: g
real(kind=long), intent(in) :: v(:)
integer, intent(in) :: output

public subroutine find_optimal_deltad(p, f, coef)

This subroutines returns a set of coefficients for 'optimal' representing the current Density matrix F%D as a linear combination of the saved density matrices in the F%Dsave array F%D(:,:) = sum_i coef(i) * F%Dsave(:,:,i) + deltaD(:,:) 'optimal' means that the rest is small in that sense that it has minimal number of nonzero elements. To achieve this, we use unconstrained Newton minimizer to minimize the function

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Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(wf_data), intent(in) :: f
real(kind=long), intent(inout), dimension(f%nsave) :: coef