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Merge pull request #133 from scemama/master

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Corrected bug in spherical guess MOs
This commit is contained in:
Anthony Scemama 2016-02-04 14:03:05 +01:00
commit 9943091327
4 changed files with 124 additions and 47 deletions
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5
src/Determinants/connected_to_ref.irp.f
View File

@ -95,12 +95,13 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
exit
endif
enddo
i += 1
if (i > N_det) then
if (i >= N_det) then
return
endif
i += 1
!DIR$ FORCEINLINE
do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
if ( (key(1,1) /= psi_det_sorted_bit(1,1,i)).or. &

150
src/MO_Basis/ao_ortho_canonical.irp.f
View File

@ -1,3 +1,87 @@
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num ]
implicit none
BEGIN_DOC
! matrix of the coefficients of the mos generated by the
! orthonormalization by the S^{-1/2} canonical transformation of the aos
! ao_cart_to_sphe_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
END_DOC
integer :: i
integer, external :: ao_power_index
integer :: ibegin,j,k
ao_cart_to_sphe_coef(:,:) = 0.d0
! Assume order provided by ao_power_index
i = 1
ao_cart_to_sphe_num = 0
do while (i <= ao_num)
select case ( ao_l(i) )
case (0)
ao_cart_to_sphe_coef(i,i) = 1.d0
i += 1
ao_cart_to_sphe_num += 1
BEGIN_TEMPLATE
case ($SHELL)
if (ao_power(i,1) == $SHELL) then
do k=1,size(cart_to_sphe_$SHELL,2)
do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_coef(i+j-1,i+k-1) = cart_to_sphe_$SHELL(j,k)
enddo
enddo
i += size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_num += size(cart_to_sphe_$SHELL,2)
endif
SUBST [ SHELL ]
1;;
2;;
3;;
4;;
5;;
6;;
7;;
8;;
9;;
END_TEMPLATE
case default
stop 'Error in ao_cart_to_sphe'
end select
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_cart_to_sphe_num,ao_cart_to_sphe_num) ]
implicit none
BEGIN_DOC
! AO overlap matrix in the spherical basis set
END_DOC
double precision, allocatable :: S(:,:)
allocate (S(ao_cart_to_sphe_num,ao_num))
call dgemm('T','N',ao_cart_to_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
ao_overlap,size(ao_overlap,1), 0.d0, &
S, size(S,1))
call dgemm('N','N',ao_cart_to_sphe_num,ao_cart_to_sphe_num,ao_num, 1.d0, &
S, size(S,1), &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), 0.d0, &
ao_cart_to_sphe_overlap,size(ao_cart_to_sphe_overlap,1))
deallocate(S)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_num) ]
implicit none
BEGIN_DOC
! AO_cart_to_sphe_coef^(-1)
END_DOC
call get_pseudo_inverse(ao_cart_to_sphe_coef,ao_num,ao_cart_to_sphe_num, &
ao_cart_to_sphe_inv, size(ao_cart_to_sphe_coef,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ]
implicit none
@ -8,47 +92,39 @@
END_DOC
integer :: i
ao_ortho_canonical_coef(:,:) = 0.d0
do i=1,ao_num
ao_ortho_canonical_coef(i,i) = 1.d0
enddo
if (ao_cartesian) then
do i=1,ao_num
ao_ortho_canonical_coef(i,i) = 1.d0
enddo
ao_ortho_canonical_num = ao_num
call ortho_canonical(ao_overlap,size(ao_overlap,1), &
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
ao_ortho_canonical_num)
else
integer, external :: ao_power_index
integer :: ibegin,j,k
! Assume order provided by ao_power_index
i = 1
do while (i <= ao_num)
select case ( ao_l(i) )
case (0)
ao_ortho_canonical_coef(i,i) = 1.d0
i += 1
BEGIN_TEMPLATE
case ($SHELL)
if (ao_power(i,1) == $SHELL) then
do k=1,size(cart_to_sphe_$SHELL,2)
do j=1,size(cart_to_sphe_$SHELL,1)
ao_ortho_canonical_coef(i+j-1,i+k-1) = cart_to_sphe_$SHELL(j,k)
enddo
enddo
i += size(cart_to_sphe_$SHELL,1)
endif
SUBST [ SHELL ]
1;;
2;;
3;;
4;;
5;;
6;;
7;;
8;;
9;;
END_TEMPLATE
case default
stop 'Error in sphe_to_cart'
end select
double precision, allocatable :: S(:,:)
allocate(S(ao_cart_to_sphe_num,ao_cart_to_sphe_num))
S = 0.d0
do i=1,ao_cart_to_sphe_num
S(i,i) = 1.d0
enddo
ao_ortho_canonical_num = ao_cart_to_sphe_num
call ortho_canonical (ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num)
call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &
ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &
S, size(S,1), &
0.d0, ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1))
deallocate(S)
endif
call ortho_canonical(ao_overlap,ao_num_align,ao_num,ao_ortho_canonical_coef,ao_num_align,ao_ortho_canonical_num)
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]

1
src/Utils/LinearAlgebra.irp.f
View File

@ -88,7 +88,6 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
endif
enddo
do i=m+1,n
print *, D(i)
D(i) = 0.d0
enddo

15
tests/bats/qp.bats
View File

@ -100,11 +100,11 @@ function run_FCI() {
}
@test "SCF H2O cc-pVDZ" {
run_HF h2o.ezfio -76.0270218692377
run_HF h2o.ezfio -76.0230273511649
}
@test "FCI H2O cc-pVDZ" {
run_FCI h2o.ezfio 10000 -76.2382562245107 -76.2433933430971
run_FCI h2o.ezfio 10000 -76.2315960087713 -76.237428352199
}
@test "CAS_SD H2O cc-pVDZ" {
@ -113,10 +113,10 @@ function run_FCI() {
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 1000
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]"
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-23]"
qp_run cas_sd_selected $INPUT
energy="$(ezfio get cas_sd energy)"
eq $energy -76.2219816183745 1.E-6
eq $energy -76.2085511296300 1.E-6
}
@test "MRCC H2O cc-pVDZ" {
@ -128,7 +128,8 @@ function run_FCI() {
ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2313853324571 1.E-3
eq $energy -76.2165731870755 1.E-3
}
@ -138,11 +139,11 @@ function run_FCI() {
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9483703904632
run_HF h2o_pseudo.ezfio -16.9457263818675
}
@test "FCI H2O VDZ pseudo" {
run_FCI h2o_pseudo.ezfio 2000 -17.1550015533975 -17.1645044211228
run_FCI h2o_pseudo.ezfio 2000 -17.1476897854369 -17.1598005211929
}
#=== Convert