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add primitive basis and correct NEEDED_MODULES
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Manu
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AOs BiInts Bitmask CASSD DDCI Dets Electrons Ezfio_files Generators_CAS Hartree_Fock Loc_MOs MOGuess Molden MonoInts MOs Nuclei Output Perturbation Primitive_basis Selectors_full Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess Molden MonoInts MOs Nuclei Output Perturbation Primitive_basis Selectors_full Utils
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0
src/Primitive_basis/ASSUMPTIONS.rst
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0
src/Primitive_basis/ASSUMPTIONS.rst
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1
src/Primitive_basis/NEEDED_MODULES
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1
src/Primitive_basis/NEEDED_MODULES
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AOs Electrons Ezfio_files MOs Nuclei Output Utils
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18
src/Primitive_basis/functions.irp.f
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18
src/Primitive_basis/functions.irp.f
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double precision function mo_r(i,r)
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implicit none
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integer :: i
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double precision :: r(3)
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integer :: j
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double precision :: x_center,y_center,z_center,r_center
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mo_r = 0.d0
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do j = 1, prim_num
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if(dabs(prim_mo_coef(j,i)).lt.1.d-10)cycle
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x_center = r(1) - nucl_coord(prim_nucl(j),1)
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y_center = r(2) - nucl_coord(prim_nucl(j),2)
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z_center = r(3) - nucl_coord(prim_nucl(j),3)
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r_center = x_center*x_center + y_center*y_center + z_center*z_center
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mo_r = mo_r + prim_mo_coef(j,i) * (x_center ** (prim_power(j,1)) * y_center ** (prim_power(j,2)) * z_center ** (prim_power(j,3)) &
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* dexp(-prim_expo(j) * r_center))
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enddo
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end
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175
src/Primitive_basis/prim.irp.f
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175
src/Primitive_basis/prim.irp.f
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BEGIN_PROVIDER [integer, prim_num]
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implicit none
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BEGIN_DOC
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! Number of uniq primitive basis function
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END_DOC
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PROVIDE ezfio_filename
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call ezfio_get_primitive_basis_prim_num(prim_num)
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END_PROVIDER
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BEGIN_PROVIDER [integer, prim_nucl, (prim_num)]
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implicit none
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BEGIN_DOC
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! Array of the nuclei on which are attached the primitives
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END_DOC
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PROVIDE ezfio_filename
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integer, allocatable :: tmp(:)
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allocate(tmp(prim_num))
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call ezfio_get_primitive_basis_prim_nucl(tmp)
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prim_nucl = tmp
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END_PROVIDER
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BEGIN_PROVIDER [integer, prim_power, (prim_num,3)]
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&BEGIN_PROVIDER [integer, prim_l, (prim_num)]
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implicit none
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BEGIN_DOC
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! Array of the power of the primitives
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! Array of the L of the primitive
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END_DOC
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PROVIDE ezfio_filename
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integer :: i,j
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integer, allocatable :: tmp(:,:)
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allocate(tmp(3,prim_num))
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call ezfio_get_primitive_basis_prim_power(tmp)
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do i = 1, prim_num
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do j = 1,3
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prim_power(i,j) = tmp(j,i)
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enddo
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enddo
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do i = 1, prim_num
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prim_l(i) = prim_power(i,1) + prim_power(i,2) + prim_power(i,3)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, prim_expo, (prim_num)]
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implicit none
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BEGIN_DOC
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! Array of the exponents of the primitives
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END_DOC
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PROVIDE ezfio_filename
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double precision, allocatable :: tmp(:)
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allocate(tmp(prim_num))
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call ezfio_get_primitive_basis_prim_expo(tmp)
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prim_expo = tmp
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END_PROVIDER
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BEGIN_PROVIDER [double precision, prim_overlap, (prim_num,prim_num)]
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implicit none
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BEGIN_DOC
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! Array of the overlap between the primitives
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END_DOC
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integer :: i,j
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prim_overlap = 0.d0
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double precision :: overlap, overlap_x, overlap_y, overlap_z
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double precision :: alpha, beta, c
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double precision :: A_center(3), B_center(3)
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integer :: power_A(3), power_B(3),dim1
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dim1=100
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do j = 1, prim_num
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A_center(1) = nucl_coord( prim_nucl(j), 1 )
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A_center(2) = nucl_coord( prim_nucl(j), 2 )
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A_center(3) = nucl_coord( prim_nucl(j), 3 )
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power_A(1) = prim_power( j, 1 )
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power_A(2) = prim_power( j, 2 )
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power_A(3) = prim_power( j, 3 )
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alpha = prim_expo(j)
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do i = 1, prim_num
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B_center(1) = nucl_coord( prim_nucl(i), 1 )
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B_center(2) = nucl_coord( prim_nucl(i), 2 )
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B_center(3) = nucl_coord( prim_nucl(i), 3 )
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power_B(1) = prim_power( i, 1 )
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power_B(2) = prim_power( i, 2 )
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power_B(3) = prim_power( i, 3 )
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beta = prim_expo(i)
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call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
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prim_overlap(i,j) = overlap
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, prim_ao_coef, (prim_num,ao_num)]
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BEGIN_DOC
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! Developement of the primitive on the AO basis
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! prim_ao_coef(i,j) = <prim_i|AO_j>
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END_DOC
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implicit none
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integer :: i,j,k,l
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prim_ao_coef = 0.d0
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do i = 1, prim_num
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do j = 1, ao_num
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if(ao_nucl(j).ne.prim_nucl(i))cycle
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if(ao_l(j) == prim_l(i))then
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if(ao_power(j,1) == prim_power(i,1) .and. &
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ao_power(j,2) == prim_power(i,2) .and. &
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ao_power(j,3) == prim_power(i,3) )then
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! primitive of the same L than the AO
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do k = 1, ao_prim_num(j)
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if(ao_expo(j,k) == prim_expo(i))then
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prim_ao_coef(i,j) += ao_coef(j,k)
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endif
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enddo
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endif
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, prim_ao_overlap, (ao_num,ao_num)]
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implicit none
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BEGIN_dOC
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! Array of the overlap of the AO basis, explicitely calculated on the primitive basis
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END_DOC
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integer :: i,j,k,l
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do i= 1, ao_num
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do j = 1,ao_num
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prim_ao_overlap(i,j) = 0.d0
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do k = 1, prim_num
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do l = 1, prim_num
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prim_ao_overlap(i,j) += prim_ao_coef(k,i) * prim_overlap(k,l) * prim_ao_coef(l,j)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, prim_mo_coef, (prim_num,mo_tot_num)]
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BEGIN_DOC
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! Developement of the primitive on the MO basis
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! prim_ao_coef(i,j) = <prim(i)|ao(j)>
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END_DOC
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integer :: i,j,k,l
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double precision :: coef
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prim_mo_coef = 0.d0
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do i = 1, mo_tot_num
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do k = 1, ao_num
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coef = mo_coef(k,i)
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do l = 1, prim_num
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prim_mo_coef(l,i) += coef * prim_ao_coef(l,k)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, prim_mo_overlap, (mo_tot_num,mo_tot_num)]
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implicit none
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BEGIN_dOC
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! Array of the overlap of the AO basis, explicitely calculated on the primitive basis
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END_DOC
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integer :: i,j,k,l
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do i= 1, mo_tot_num
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do j = 1,mo_tot_num
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prim_mo_overlap(i,j) = 0.d0
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do k = 1, prim_num
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do l = 1, prim_num
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prim_mo_overlap(i,j) += prim_mo_coef(k,i) * prim_overlap(k,l) * prim_mo_coef(l,j)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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5
src/Primitive_basis/primitive_basis.ezfio_config
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5
src/Primitive_basis/primitive_basis.ezfio_config
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primitive_basis
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prim_num integer
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prim_power integer (3,primitive_basis_prim_num)
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prim_expo double precision (primitive_basis_prim_num)
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prim_nucl integer (primitive_basis_prim_num)
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