mirror of https://gitlab.com/scemama/eplf
Numeric integrals for test. Analytic integrals OK
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7
Makefile
7
Makefile
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@ -1,7 +1,6 @@
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IRPF90 = irpf90 # -a #-d
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FC = ifort
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FCFLAGS= -O2 #-xT -fast-transcendentals
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IRPF90 = irpf90 #-a -d
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FC = ifort
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FCFLAGS= -O3 -xT
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SRC=
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OBJ=
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39
debug.irp.f
39
debug.irp.f
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@ -1,9 +1,42 @@
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program debug
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implicit none
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double precision :: eplf_integral, ao_overlap
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PROVIDE ao_prim_num_max
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integer :: i,j
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integer :: k
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read(*,*) i,j
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print *, eplf_integral(i,j,eplf_gamma,point)
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print *, ao_overlap(i,j)
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print *, ''
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do k=1,nucl_num
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print *, nucl_coord(k,:)
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enddo
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print *, ''
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print *, 'AO ', i
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print *, 'prim num:', ao_prim_num(i)
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print *, 'powers :', ao_power(i,:)
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print *, 'center :', ao_nucl(i)
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print *, 'expo / coef'
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do k=1,ao_prim_num(i)
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print *, ao_expo(k,i), ao_coef(k,i)
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enddo
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print *, ''
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print *, 'AO ', j
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print *, 'prim num:', ao_prim_num(j)
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print *, 'powers :', ao_power(j,:)
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print *, 'center :', ao_nucl(j)
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print *, 'expo / coef'
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do k=1,ao_prim_num(j)
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print *, ao_expo(k,j), ao_coef(k,j)
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enddo
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double precision :: ao_overlap, ao_overlap_numeric
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print *, ''
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print *, 'Overlap integral :', ao_overlap(i,j)
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print *, 'Overlap integral N :', ao_overlap_numeric(i,j)
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double precision :: eplf_integral, eplf_integral_numeric
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print *, ''
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print *, 'EPLF gamma : ', eplf_gamma
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print *, 'EPLF integral :', eplf_integral(i,j,eplf_gamma,point)
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print *, 'EPLF integral N :', eplf_integral_numeric(i,j,eplf_gamma,point)
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end
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130
overlap.irp.f
130
overlap.irp.f
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@ -1,3 +1,112 @@
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BEGIN_PROVIDER [ double precision, ao_overlap_matrix, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Overlap matrix between the Atomic Orbitals
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END_DOC
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integer :: i, j
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double precision :: ao_overlap
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do j=1,ao_num
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do i=j,ao_num
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ao_overlap_matrix(i,j) = ao_overlap(i,j)
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enddo
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enddo
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do j=1,ao_num
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do i=1,j-1
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ao_overlap_matrix(i,j) = ao_overlap(j,i)
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enddo
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enddo
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END_PROVIDER
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double precision function primitive_overlap_oneD_numeric(a,xa,i,b,xb,j)
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implicit none
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include 'constants.F'
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real, intent(in) :: a,b ! Exponents
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real, intent(in) :: xa,xb ! Centers
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integer, intent(in) :: i,j ! Powers of xa and xb
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integer,parameter :: Npoints=1000
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real :: x, xmin, xmax, dx
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ASSERT (a>0.)
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ASSERT (b>0.)
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ASSERT (i>=0)
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ASSERT (j>=0)
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xmin = min(xa,xb) - 10.
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xmax = max(xa,xb) + 10.
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dx = (xmax-xmin)/real(Npoints)
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real :: dtemp
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dtemp = 0.
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x = xmin
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integer :: k
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do k=1,Npoints
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dtemp = dtemp + &
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(x-xa)**i * (x-xb)**j * exp(-(a*(x-xa)**2+b*(x-xb)**2))
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x = x+dx
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enddo
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primitive_overlap_oneD_numeric = dtemp*dx
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end function
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double precision function ao_overlap_numeric(i,j)
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implicit none
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integer, intent(in) :: i, j
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integer :: p,q,k
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double precision :: integral(ao_prim_num_max,ao_prim_num_max)
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double precision :: primitive_overlap_oneD_numeric
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ASSERT(i>0)
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ASSERT(j>0)
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ASSERT(i<=ao_num)
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ASSERT(j<=ao_num)
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do q=1,ao_prim_num(j)
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do p=1,ao_prim_num(i)
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integral(p,q) = &
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primitive_overlap_oneD_numeric ( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),1), &
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ao_power(i,1), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),1), &
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ao_power(j,1) ) * &
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primitive_overlap_oneD_numeric ( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),2), &
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ao_power(i,2), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),2), &
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ao_power(j,2) ) * &
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primitive_overlap_oneD_numeric ( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),3), &
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ao_power(i,3), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),3), &
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ao_power(j,3) )
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enddo
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enddo
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do q=1,ao_prim_num(j)
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do p=1,ao_prim_num(i)
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integral(p,q) = integral(p,q)*ao_coef(p,i)*ao_coef(q,j)
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enddo
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enddo
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ao_overlap_numeric = 0.
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do q=1,ao_prim_num(j)
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do p=1,ao_prim_num(i)
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ao_overlap_numeric = ao_overlap_numeric + integral(p,q)
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enddo
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enddo
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end function
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subroutine gaussian_product(a,xa,b,xb,k,p,xp)
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implicit none
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! e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
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@ -139,24 +248,3 @@ double precision function ao_overlap(i,j)
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end function
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BEGIN_PROVIDER [ double precision, ao_overlap_matrix, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Overlap matrix between the Atomic Orbitals
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END_DOC
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integer :: i, j
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double precision :: ao_overlap
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do j=1,ao_num
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do i=j,ao_num
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ao_overlap_matrix(i,j) = ao_overlap(i,j)
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enddo
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enddo
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do j=1,ao_num
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do i=1,j-1
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ao_overlap_matrix(i,j) = ao_overlap(j,i)
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enddo
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enddo
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END_PROVIDER
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