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https://github.com/QuantumPackage/qp2.git
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158 lines
4.5 KiB
Fortran
158 lines
4.5 KiB
Fortran
BEGIN_PROVIDER [ integer, shell_prim_num_max ]
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implicit none
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BEGIN_DOC
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! Max number of primitives.
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END_DOC
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shell_prim_num_max = maxval(shell_prim_num)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
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implicit none
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BEGIN_DOC
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! Number of primitives per |AO|
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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if (size(prim_normalization_factor) == 0) return
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call ezfio_has_basis_prim_normalization_factor(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: prim_normalization_factor ] <<<<< ..'
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call ezfio_get_basis_prim_normalization_factor(prim_normalization_factor)
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else
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double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: i,j,k
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nz=100
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C_A(1) = 0.d0
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C_A(2) = 0.d0
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C_A(3) = 0.d0
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do i=1,shell_num
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powA(1) = shell_ang_mom(i)
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powA(2) = 0
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powA(3) = 0
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do k=1, prim_num
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if (shell_index(k) /= i) cycle
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call overlap_gaussian_xyz(C_A,C_A,prim_expo(k),prim_expo(k), &
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powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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prim_normalization_factor(k) = 1.d0/dsqrt(norm)
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enddo
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enddo
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( prim_normalization_factor, (prim_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read prim_normalization_factor with MPI'
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endif
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IRP_ENDIF
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call write_time(6)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, shell_coef , (shell_num, shell_prim_num_max) ]
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&BEGIN_PROVIDER [ double precision, shell_expo , (shell_num, shell_prim_num_max) ]
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implicit none
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BEGIN_DOC
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! Primitive coefficients and exponents for each shell.
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END_DOC
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integer :: i, idx
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integer :: count(shell_num)
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count(:) = 0
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do i=1, prim_num
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idx = shell_index(i)
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count(idx) += 1
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shell_coef(idx, count(idx)) = prim_coef(i)
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shell_expo(idx, count(idx)) = prim_expo(i)
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end do
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, shell_coef_normalized, (shell_num,shell_prim_num_max) ]
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&BEGIN_PROVIDER [ double precision, shell_normalization_factor, (shell_num) ]
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implicit none
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BEGIN_DOC
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! Coefficients including the |shell| normalization
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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shell_normalization_factor(:) = 1.d0
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if (mpi_master) then
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if (size(shell_normalization_factor) == 0) return
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call ezfio_has_basis_shell_normalization_factor(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: shell_normalization_factor ] <<<<< ..'
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call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor)
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( shell_normalization_factor, (shell_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read shell_normalization_factor with MPI'
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endif
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IRP_ENDIF
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call write_time(6)
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double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: i,j,k
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nz=100
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C_A = 0.d0
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powA = 0
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shell_coef_normalized = 0.d0
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do i=1,shell_num
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powA(1) = shell_ang_mom(i)
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! Normalization of the primitives
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if (primitives_normalized) then
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do j=1,shell_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,shell_expo(i,j),shell_expo(i,j), &
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powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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shell_coef_normalized(i,j) = shell_coef(i,j)/dsqrt(norm)
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enddo
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else
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do j=1,shell_prim_num(i)
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shell_coef_normalized(i,j) = shell_coef(i,j)
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enddo
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endif
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! Normalization of the contracted basis functions
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norm = 0.d0
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do j=1,shell_prim_num(i)
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do k=1,shell_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,shell_expo(i,j),shell_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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norm = norm+c*shell_coef_normalized(i,j)*shell_coef_normalized(i,k)
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enddo
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enddo
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shell_normalization_factor(i) *= 1.d0/dsqrt(norm)
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enddo
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END_PROVIDER
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