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Code Issues Releases Wiki Activity

Provide overlap matrix

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This commit is contained in:
Anthony Scemama 2009-05-12 00:02:55 +02:00
parent 44b010d794
commit dd5ad983c0
2 changed files with 26 additions and 12 deletions
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18
debug.irp.f
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@ -1,16 +1,10 @@
program debug
implicit none
double precision :: ao_overlap
print *, ao_overlap(1,1)
integer :: i
do i=1,ao_prim_num(1)
print *, ao_expo(i,1), ao_coef(i,1)
integer :: i,j
do i=1,ao_num
do j=1,ao_num
print *, i,j, ao_overlap_matrix(i,j)
enddo
enddo
print *, ''
print *, ao_overlap(1,5)
print *, ao_power(5,1:3)
do i=1,ao_prim_num(5)
print *, ao_expo(i,5), ao_coef(i,5)
enddo
print *, ''
print *, ao_overlap(5,5)
end

20
overlap.irp.f
View File

@ -139,3 +139,23 @@ 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