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Introduced ao_sphe_num

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This commit is contained in:
Anthony Scemama 2025-03-14 22:34:49 +01:00
parent aa70f6fada
commit b5543cb37a
3 changed files with 23 additions and 9 deletions
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2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6 Subproject commit 43160c60d88d9f61fb97cc0b35477c8eb0df862b

13
src/ao_basis/aos.irp.f
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@ -22,6 +22,19 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, ao_sphe_num ]
implicit none
BEGIN_DOC
! Number of spherical AOs
END_DOC
integer :: n, i
ao_sphe_num=0
do i=1,shell_num
n = shell_ang_mom(i)
ao_sphe_num += 2*n+1
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_sphe_shell, (ao_sphe_num) ] BEGIN_PROVIDER [ integer, ao_sphe_shell, (ao_sphe_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

17
src/ao_one_e_ints/ao_ortho_canonical.irp.f
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@ -1,6 +1,5 @@
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)] BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)] &BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)]
&BEGIN_PROVIDER [ integer, ao_sphe_num ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Coefficients to go from cartesian to spherical coordinates in the current ! Coefficients to go from cartesian to spherical coordinates in the current
@ -11,18 +10,18 @@
integer :: i integer :: i
integer, external :: ao_power_index integer, external :: ao_power_index
integer :: ibegin,j,k integer :: ibegin,j,k
integer :: prev integer :: prev, ao_sphe_count
prev = 0 prev = 0
ao_cart_to_sphe_coef(:,:) = 0.d0 ao_cart_to_sphe_coef(:,:) = 0.d0
ao_cart_to_sphe_normalization(:) = 1.d0 ao_cart_to_sphe_normalization(:) = 1.d0
! Assume order provided by ao_power_index ! Assume order provided by ao_power_index
i = 1 i = 1
ao_sphe_num = 0 ao_sphe_count = 0
do while (i <= ao_num) do while (i <= ao_num)
select case ( ao_l(i) ) select case ( ao_l(i) )
case (0) case (0)
ao_sphe_num += 1 ao_sphe_count += 1
ao_cart_to_sphe_coef(i,ao_sphe_num) = 1.d0 ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0
ao_cart_to_sphe_normalization(i) = 1.d0 ao_cart_to_sphe_normalization(i) = 1.d0
i += 1 i += 1
BEGIN_TEMPLATE BEGIN_TEMPLATE
@ -30,14 +29,14 @@
if (ao_power(i,1) == $SHELL) then if (ao_power(i,1) == $SHELL) then
do k=1,size(cart_to_sphe_$SHELL,2) do k=1,size(cart_to_sphe_$SHELL,2)
do j=1,size(cart_to_sphe_$SHELL,1) do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_coef(i+j-1,ao_sphe_num+k) = cart_to_sphe_$SHELL(j,k) ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k)
enddo enddo
enddo enddo
do j=1,size(cart_to_sphe_$SHELL,1) do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j) ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j)
enddo enddo
i += size(cart_to_sphe_$SHELL,1) i += size(cart_to_sphe_$SHELL,1)
ao_sphe_num += size(cart_to_sphe_$SHELL,2) ao_sphe_count += size(cart_to_sphe_$SHELL,2)
endif endif
SUBST [ SHELL ] SUBST [ SHELL ]
1;; 1;;
@ -55,7 +54,9 @@
end select end select
enddo enddo
print *, ao_cart_to_sphe_normalization(:) if (ao_sphe_count /= ao_sphe_num) then
call qp_bug(irp_here, ao_sphe_count, "ao_sphe_count /= ao_sphe_num")
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ] BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ]