mirror of
https://gitlab.com/scemama/eplf
synced 2024-11-10 16:13:55 +01:00
191 lines
3.5 KiB
Fortran
191 lines
3.5 KiB
Fortran
BEGIN_PROVIDER [ integer, ao_num ]
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implicit none
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BEGIN_DOC
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! Number of atomic orbitals
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END_DOC
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_basis_num_contr(ao_num)
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!$OMP END CRITICAL (qcio_critical)
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assert (ao_num > 0)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num) ]
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implicit none
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BEGIN_DOC
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! Number of primitives per atomic orbital
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END_DOC
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_basis_num_prim(ao_prim_num)
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!$OMP END CRITICAL (qcio_critical)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_nucl, (ao_num) ]
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implicit none
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BEGIN_DOC
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! Nucleus on which the atomic orbital is centered
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END_DOC
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_basis_atom(ao_nucl)
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!$OMP END CRITICAL (qcio_critical)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_power, (ao_num,3) ]
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implicit none
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BEGIN_DOC
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! x,y,z powers of the atomic orbital
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END_DOC
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integer :: buffer(3,ao_num)
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integer :: i,j
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_basis_power(buffer)
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!$OMP END CRITICAL (qcio_critical)
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do i=1,3
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do j=1,ao_num
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ao_power(j,i) = buffer(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer , ao_power_max ]
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BEGIN_DOC
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! Maximum power among x, y and z
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END_DOC
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ao_power_max = maxval(ao_power_max_nucl)
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END_PROVIDER
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BEGIN_PROVIDER [ integer , ao_power_max_nucl, (nucl_num,3) ]
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implicit none
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BEGIN_DOC
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! Maximum powers of x, y and z per nucleus
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END_DOC
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integer :: i, j
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do j=1,3
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do i=1,nucl_num
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ao_power_max_nucl(i,j) = 0
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enddo
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enddo
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integer :: inucl
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do j=1,3
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do i=1,ao_num
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inucl = ao_nucl(i)
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ao_power_max_nucl(inucl,j) = max(ao_power(i,j),ao_power_max_nucl(inucl,j))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_prim_num_max ]
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implicit none
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BEGIN_DOC
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! Max Number of primitives per atomic orbital
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END_DOC
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ao_prim_num_max = maxval(ao_prim_num)
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_expo, (ao_prim_num_max,ao_num) ]
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&BEGIN_PROVIDER [ real, ao_coef, (ao_prim_num_max,ao_num) ]
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implicit none
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BEGIN_DOC
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! Exponents and coefficients of the atomic orbitals
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END_DOC
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double precision :: buffer(ao_prim_num_max,ao_num)
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integer :: i,j
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_basis_exponent(buffer)
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!$OMP END CRITICAL (qcio_critical)
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do i=1,ao_num
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do j=1,ao_prim_num(i)
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ao_expo(j,i) = buffer(j,i)
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enddo
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enddo
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_basis_coefficient(buffer)
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!$OMP END CRITICAL (qcio_critical)
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double precision :: norm, norm2
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double precision :: overlap
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do i=1,ao_num
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do j=1,ao_prim_num(i)
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norm = overlap(ao_expo(j,i),ao_expo(j,i),ao_power(i,:))
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norm = sqrt(norm)
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ao_coef(j,i) = buffer(j,i)/norm
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enddo
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enddo
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END_PROVIDER
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double precision function ddfact2(n)
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implicit none
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integer :: n
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ASSERT (mod(n,2) /= 0)
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integer :: i
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ddfact2 = 1.
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do i=1,n,2
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ddfact2 = ddfact2 * float(i)
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enddo
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end function
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double precision function rintgauss(n)
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implicit none
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integer :: n
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double precision :: pi
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pi = acos(-1.)
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rintgauss = sqrt(pi)
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if ( n == 0 ) then
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return
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else if ( n == 1 ) then
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rintgauss = 0.
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else if ( mod(n,2) == 1) then
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rintgauss = 0.
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else
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double precision :: ddfact2
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rintgauss = rintgauss/(2.**(n/2))
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rintgauss = rintgauss * ddfact2(n-1)
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endif
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end function
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double precision function overlap(gamA,gamB,nA)
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implicit none
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real :: gamA, gamB
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integer :: nA(3)
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double precision :: gamtot
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gamtot = gamA+gamB
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overlap=1.0
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integer :: l
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double precision :: rintgauss
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do l=1,3
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overlap = overlap * rintgauss(nA(l)+nA(l))/ (gamtot**(0.5+float(nA(l))))
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enddo
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end function
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