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This commit is contained in:
Anthony Scemama 2011-05-25 11:52:10 +02:00
parent f37354d98c
commit 4c4564d050
3 changed files with 166 additions and 107 deletions
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94
src/Util.irp.f
View File

@ -17,37 +17,54 @@
double precision function binom(k,n)
implicit double precision(a-h,o-z)
binom=fact(n)/(fact(k)*fact(n-k))
implicit none
integer, intent(in) :: k,n
double precision, save :: memo(0:20,0:20)
integer, save :: ifirst
double precision :: fact
if (ifirst == 0) then
ifirst = 1
integer :: i,j
do j=0,20
do i=0,i
memo(i,j) = fact(j)/(fact(i)*fact(j-i))
enddo
enddo
endif
if (n<20) then
binom = memo(k,n)
else
binom=fact(n)/(fact(k)*fact(n-k))
endif
end
double precision function fact2(n)
implicit none
integer :: n
double precision, save :: memo(1:100)
double precision, save :: memo(100)
integer, save :: memomax = 1
ASSERT (mod(n,2) /= 0)
if (n<=memomax) then
if (n<3) then
fact2 = 1.d0
else
fact2 = memo(n)
endif
return
endif
integer :: i
memo(1) = 1.d0
do i=memomax+2,min(n,99),2
memo(i) = memo(i-2)* float(i)
enddo
memomax = min(n,99)
fact2 = memo(memomax)
if (n<2) then
fact2 = 1.d0
else if (n<=memomax) then
fact2 = memo(n)
else
do i=101,n,2
fact2 = fact2*float(i)
enddo
integer :: i
do i=memomax+2,min(n,99),2
memo(i) = memo(i-2)* float(i)
enddo
memomax = min(n,99)
fact2 = memo(memomax)
do i=101,n,2
fact2 *= float(i)
enddo
endif
end function
@ -55,28 +72,25 @@ end function
double precision function fact(n)
implicit none
integer :: n
double precision, save :: memo(1:100)
double precision, save :: memo(0:100)
integer, save :: memomax = 1
if (n<=memomax) then
if (n<2) then
fact = 1.d0
else
fact = memo(n)
endif
return
endif
integer :: i
memo(0) = 1.d0
memo(1) = 1.d0
do i=memomax+1,min(n,100)
memo(i) = memo(i-1)*float(i)
enddo
memomax = min(n,100)
fact = memo(memomax)
do i=101,n
fact = fact*float(i)
enddo
if (n<=memomax) then
fact = memo(n)
else
integer :: i
do i=memomax+1,min(n,100)
memo(i) = memo(i-1)*float(i)
enddo
memomax = min(n,100)
fact = memo(memomax)
do i=101,n
fact *= float(i)
enddo
endif
end function

157
src/eplf_function.irp.f
View File

@ -30,33 +30,49 @@ BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_eplf_integral_matrix_non_zero_idx, (0:ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Non zero indices of the ao_eplf_integral_matrix
END_DOC
integer :: i, j
integer :: idx
do j=1,ao_num
idx = 0
do i=1,ao_num
if (abs(ao_eplf_integral_matrix(i,j)) > 1.e-16) then
idx +=1
ao_eplf_integral_matrix_non_zero_idx(idx,j) = i
endif
enddo
ao_eplf_integral_matrix_non_zero_idx(0,j) = idx
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Array of all the <phi_i phi_j | exp(-gamma r^2)> for EPLF
END_DOC
integer :: i, j, k, l
double precision :: t
PROVIDE ao_eplf_integral_matrix
PROVIDE mo_coef mo_coef_transp
integer :: i, j, k, l, kmo, kao
double precision :: t, moki
do i=1,mo_num
do j=i,mo_num
mo_eplf_integral_matrix(j,i) = 0.d0
enddo
enddo
do k=1,ao_num
if (mo_coef(k,i) /= 0.) then
do l=1,ao_num
if (abs(ao_eplf_integral_matrix(l,k))>1.d-16) then
t = mo_coef(k,i)*ao_eplf_integral_matrix(l,k)
do j=i,mo_num
do k=1,ao_num
do kmo=1,mo_coef_transp_non_zero_idx(0,k)
i = mo_coef_transp_non_zero_idx(kmo,k)
moki = mo_coef_transp(i,k)
do kao = 1,ao_eplf_integral_matrix_non_zero_idx(0,k)
l = ao_eplf_integral_matrix_non_zero_idx(kao,k)
t = moki*ao_eplf_integral_matrix(l,k)
do j=i,mo_num
mo_eplf_integral_matrix(j,i) += t*mo_coef_transp(j,l)
enddo
endif
enddo
endif
enddo
enddo
enddo
enddo
@ -66,6 +82,8 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i)
enddo
enddo
END_PROVIDER
@ -231,32 +249,37 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
ASSERT (i>=0)
ASSERT (j>=0)
double precision :: alpha, beta, delta, c
alpha = a*xa*xa + b*xb*xb + gmma*xr*xr
delta = a*xa + b*xb + gmma*xr
beta = a + b + gmma
c = alpha-delta**2/beta
double precision :: alpha, beta, delta, c, beta_inv
double precision :: db_inv
beta = a + b + gmma
beta_inv = 1.d0/beta
delta = a*xa + b*xb + gmma*xr
db_inv = delta*beta_inv
alpha = a*xa*xa + b*xb*xb + gmma*xr*xr
c = alpha-delta*db_inv
if ( c > 32.d0 ) then ! Cut-off on exp(-32)
if ( c > 20.d0 ) then ! Cut-off on exp(-32)
ao_eplf_integral_primitive_oneD = 0.d0
return
endif
double precision :: u,v,w
c = exp(-c)
w = 1.d0/sqrt(beta)
u=delta/beta-xa
v=delta/beta-xb
w = sqrt(beta_inv)
u=db_inv-xa
v=db_inv-xb
double precision :: fact2, binom, f, ac
ac = 0.d0
integer :: istart(0:1)
istart = (/ 0, 1 /)
istart(0) = 0
istart(1) = 1
do ii=0,i
do jj=istart(mod(ii,2)),j,2
kk=(ii+jj)/2
kk= -(ii+jj)/2
f=binom(ii,i)*binom(jj,j)*fact2(ii+jj-1)
ac += u**(i-ii)*v**(j-jj)*w**(ii+jj)*f/dble(2**kk)
ac += u**(i-ii) * v**(j-jj) * w**(ii+jj) * f * 2.d0**kk
enddo
enddo
ao_eplf_integral_primitive_oneD = dsqrt_pi*w*c*ac
@ -283,50 +306,50 @@ double precision function ao_eplf_integral(i,j,gmma,center)
ASSERT(j<=ao_num)
ao_eplf_integral = 0.d0
do p=1,ao_prim_num_max
do p=1,ao_prim_num(i)
buffer(p) = 0.d0
enddo
do q=1,ao_prim_num(j)
do p=1,ao_prim_num(i)
integral = &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),1), &
ao_power(i,1), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),1), &
ao_power(j,1), &
gmma, &
center(1))
if (integral /= 0.d0) then
integral *= &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),2), &
ao_power(i,2), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),2), &
ao_power(j,2), &
gmma, &
center(2))
if (integral /= 0.d0) then
integral *= &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),3), &
ao_power(i,3), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),3), &
ao_power(j,3), &
gmma, &
center(3))
buffer(p) += integral*ao_coef(i,p)*ao_coef(j,q)
endif
endif
enddo
do p=1,ao_prim_num(i)
integral = &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),1), &
ao_power(i,1), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),1), &
ao_power(j,1), &
gmma, &
center(1))
if (integral /= 0.d0) then
integral *= &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),2), &
ao_power(i,2), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),2), &
ao_power(j,2), &
gmma, &
center(2))
if (integral /= 0.d0) then
integral *= &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),3), &
ao_power(i,3), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),3), &
ao_power(j,3), &
gmma, &
center(3))
buffer(p) += integral*ao_coef(i,p)*ao_coef(j,q)
endif
endif
enddo
enddo
do p=1,ao_prim_num_max
do p=1,ao_prim_num(i)
ao_eplf_integral += buffer(p)
enddo

22
src/mo.irp.f
View File

@ -78,6 +78,28 @@ BEGIN_PROVIDER [ real, mo_coef_transp, (mo_num,ao_num) ]
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_coef_transp_non_zero_idx, (0:mo_num,ao_num) ]
implicit none
BEGIN_DOC
! Indices of the non-zero elements of the transpose of the Molecular orbital coefficients
END_DOC
integer :: i, j
integer :: idx
do j=1,ao_num
idx = 0
do i=1,mo_num
if (mo_coef_transp(i,j) /= 0.) then
idx += 1
mo_coef_transp_non_zero_idx(idx,j) = i
endif
enddo
mo_coef_transp_non_zero_idx(0,j) = idx
enddo
END_PROVIDER
BEGIN_PROVIDER [ logical, mo_is_closed, (mo_num) ]
&BEGIN_PROVIDER [ logical, mo_is_active, (mo_num) ]
implicit none