mirror of
https://gitlab.com/scemama/eplf
synced 2024-12-22 12:23:50 +01:00
Numeric integrals for test. Analytic integrals OK
This commit is contained in:
parent
af8b3d3dfc
commit
1284eab958
7
Makefile
7
Makefile
@ -1,7 +1,6 @@
|
||||
IRPF90 = irpf90 # -a #-d
|
||||
FC = ifort
|
||||
FCFLAGS= -O2 #-xT -fast-transcendentals
|
||||
|
||||
IRPF90 = irpf90 #-a -d
|
||||
FC = ifort
|
||||
FCFLAGS= -O3 -xT
|
||||
|
||||
SRC=
|
||||
OBJ=
|
||||
|
||||
39
debug.irp.f
39
debug.irp.f
@ -1,9 +1,42 @@
|
||||
program debug
|
||||
implicit none
|
||||
double precision :: eplf_integral, ao_overlap
|
||||
PROVIDE ao_prim_num_max
|
||||
integer :: i,j
|
||||
integer :: k
|
||||
read(*,*) i,j
|
||||
print *, eplf_integral(i,j,eplf_gamma,point)
|
||||
print *, ao_overlap(i,j)
|
||||
|
||||
print *, ''
|
||||
do k=1,nucl_num
|
||||
print *, nucl_coord(k,:)
|
||||
enddo
|
||||
print *, ''
|
||||
print *, 'AO ', i
|
||||
print *, 'prim num:', ao_prim_num(i)
|
||||
print *, 'powers :', ao_power(i,:)
|
||||
print *, 'center :', ao_nucl(i)
|
||||
print *, 'expo / coef'
|
||||
do k=1,ao_prim_num(i)
|
||||
print *, ao_expo(k,i), ao_coef(k,i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, 'AO ', j
|
||||
print *, 'prim num:', ao_prim_num(j)
|
||||
print *, 'powers :', ao_power(j,:)
|
||||
print *, 'center :', ao_nucl(j)
|
||||
print *, 'expo / coef'
|
||||
do k=1,ao_prim_num(j)
|
||||
print *, ao_expo(k,j), ao_coef(k,j)
|
||||
enddo
|
||||
|
||||
double precision :: ao_overlap, ao_overlap_numeric
|
||||
print *, ''
|
||||
print *, 'Overlap integral :', ao_overlap(i,j)
|
||||
print *, 'Overlap integral N :', ao_overlap_numeric(i,j)
|
||||
|
||||
double precision :: eplf_integral, eplf_integral_numeric
|
||||
print *, ''
|
||||
print *, 'EPLF gamma : ', eplf_gamma
|
||||
print *, 'EPLF integral :', eplf_integral(i,j,eplf_gamma,point)
|
||||
print *, 'EPLF integral N :', eplf_integral_numeric(i,j,eplf_gamma,point)
|
||||
end
|
||||
|
||||
130
overlap.irp.f
130
overlap.irp.f
@ -1,3 +1,112 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_overlap_matrix, (ao_num,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Overlap matrix between the Atomic Orbitals
|
||||
END_DOC
|
||||
|
||||
integer :: i, j
|
||||
double precision :: ao_overlap
|
||||
do j=1,ao_num
|
||||
do i=j,ao_num
|
||||
ao_overlap_matrix(i,j) = ao_overlap(i,j)
|
||||
enddo
|
||||
enddo
|
||||
do j=1,ao_num
|
||||
do i=1,j-1
|
||||
ao_overlap_matrix(i,j) = ao_overlap(j,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function primitive_overlap_oneD_numeric(a,xa,i,b,xb,j)
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
|
||||
real, intent(in) :: a,b ! Exponents
|
||||
real, intent(in) :: xa,xb ! Centers
|
||||
integer, intent(in) :: i,j ! Powers of xa and xb
|
||||
integer,parameter :: Npoints=1000
|
||||
real :: x, xmin, xmax, dx
|
||||
|
||||
ASSERT (a>0.)
|
||||
ASSERT (b>0.)
|
||||
ASSERT (i>=0)
|
||||
ASSERT (j>=0)
|
||||
|
||||
xmin = min(xa,xb) - 10.
|
||||
xmax = max(xa,xb) + 10.
|
||||
dx = (xmax-xmin)/real(Npoints)
|
||||
|
||||
real :: dtemp
|
||||
dtemp = 0.
|
||||
x = xmin
|
||||
integer :: k
|
||||
do k=1,Npoints
|
||||
dtemp = dtemp + &
|
||||
(x-xa)**i * (x-xb)**j * exp(-(a*(x-xa)**2+b*(x-xb)**2))
|
||||
x = x+dx
|
||||
enddo
|
||||
primitive_overlap_oneD_numeric = dtemp*dx
|
||||
|
||||
end function
|
||||
|
||||
double precision function ao_overlap_numeric(i,j)
|
||||
implicit none
|
||||
integer, intent(in) :: i, j
|
||||
integer :: p,q,k
|
||||
double precision :: integral(ao_prim_num_max,ao_prim_num_max)
|
||||
|
||||
double precision :: primitive_overlap_oneD_numeric
|
||||
|
||||
ASSERT(i>0)
|
||||
ASSERT(j>0)
|
||||
ASSERT(i<=ao_num)
|
||||
ASSERT(j<=ao_num)
|
||||
|
||||
do q=1,ao_prim_num(j)
|
||||
do p=1,ao_prim_num(i)
|
||||
integral(p,q) = &
|
||||
primitive_overlap_oneD_numeric ( &
|
||||
ao_expo(p,i), &
|
||||
nucl_coord(ao_nucl(i),1), &
|
||||
ao_power(i,1), &
|
||||
ao_expo(q,j), &
|
||||
nucl_coord(ao_nucl(j),1), &
|
||||
ao_power(j,1) ) * &
|
||||
primitive_overlap_oneD_numeric ( &
|
||||
ao_expo(p,i), &
|
||||
nucl_coord(ao_nucl(i),2), &
|
||||
ao_power(i,2), &
|
||||
ao_expo(q,j), &
|
||||
nucl_coord(ao_nucl(j),2), &
|
||||
ao_power(j,2) ) * &
|
||||
primitive_overlap_oneD_numeric ( &
|
||||
ao_expo(p,i), &
|
||||
nucl_coord(ao_nucl(i),3), &
|
||||
ao_power(i,3), &
|
||||
ao_expo(q,j), &
|
||||
nucl_coord(ao_nucl(j),3), &
|
||||
ao_power(j,3) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do q=1,ao_prim_num(j)
|
||||
do p=1,ao_prim_num(i)
|
||||
integral(p,q) = integral(p,q)*ao_coef(p,i)*ao_coef(q,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
ao_overlap_numeric = 0.
|
||||
do q=1,ao_prim_num(j)
|
||||
do p=1,ao_prim_num(i)
|
||||
ao_overlap_numeric = ao_overlap_numeric + integral(p,q)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function
|
||||
|
||||
subroutine gaussian_product(a,xa,b,xb,k,p,xp)
|
||||
implicit none
|
||||
! e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||
@ -139,24 +248,3 @@ double precision function ao_overlap(i,j)
|
||||
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_overlap_matrix, (ao_num,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Overlap matrix between the Atomic Orbitals
|
||||
END_DOC
|
||||
|
||||
integer :: i, j
|
||||
double precision :: ao_overlap
|
||||
do j=1,ao_num
|
||||
do i=j,ao_num
|
||||
ao_overlap_matrix(i,j) = ao_overlap(i,j)
|
||||
enddo
|
||||
enddo
|
||||
do j=1,ao_num
|
||||
do i=1,j-1
|
||||
ao_overlap_matrix(i,j) = ao_overlap(j,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user