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trying to compile HF

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eginer 2025-04-12 16:16:40 +02:00
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commit b7ae1054f4
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4
src/ao_basis/EZFIO.cfg
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@ -1,3 +1,7 @@
[ao_num]
type: integer
doc: Number of |AOs|
interface: ezfio
[ao_md5]
type: character*(32)

1
src/ao_basis/NEED
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@ -1,2 +1,3 @@
nuclei
basis
ao_cart_basis

445
src/ao_basis/aos.irp.f
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@ -1,445 +0,0 @@
BEGIN_PROVIDER [ integer, ao_prim_num_max ]
implicit none
BEGIN_DOC
! Max number of primitives.
END_DOC
ao_prim_num_max = maxval(ao_prim_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
implicit none
BEGIN_DOC
! Index of the shell to which the AO corresponds
END_DOC
integer :: i, j, k, n
k=0
do i=1,shell_num
n = shell_ang_mom(i)+1
do j=1,(n*(n+1))/2
k = k+1
ao_shell(k) = i
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_sphe_num ]
implicit none
BEGIN_DOC
! Number of spherical AOs
END_DOC
integer :: n, i
if (ao_cartesian) then
ao_sphe_num = ao_num
else
ao_sphe_num=0
do i=1,shell_num
n = shell_ang_mom(i)
ao_sphe_num += 2*n+1
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_sphe_shell, (ao_sphe_num) ]
implicit none
BEGIN_DOC
! Index of the shell to which the AO corresponds
END_DOC
integer :: i, j, k, n
k=0
do i=1,shell_num
n = shell_ang_mom(i)
do j=-n,n
k = k+1
ao_sphe_shell(k) = i
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
implicit none
BEGIN_DOC
! Index of the shell to which the AO corresponds
END_DOC
integer :: i, j, k, n
k=1
do i=1,shell_num
ao_first_of_shell(i) = k
n = shell_ang_mom(i)+1
k = k+(n*(n+1))/2
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_coef_normalization_factor, (ao_num) ]
implicit none
BEGIN_DOC
! Coefficients including the |AO| normalization
END_DOC
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: i,j,k
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
ao_coef_normalized = 0.d0
if (primitives_normalized) then
if (ezfio_convention >= 20250211) then
! Same primitive normalization factors for all AOs of the same shell, or read from trexio file
do i=1,ao_num
k=1
do while (k<=prim_num .and. shell_index(k) /= ao_shell(i))
k = k+1
end do
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef(i,j)*prim_normalization_factor(k+j-1)
enddo
enddo
else
! GAMESS convention for primitive factors
do i=1,ao_num
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm)
enddo
enddo
endif
else
do i=1,ao_num
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef(i,j)
enddo
enddo
endif
double precision, allocatable :: self_overlap(:)
allocate(self_overlap(ao_num))
do i=1,ao_num
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
self_overlap(i) = 0.d0
do j=1,ao_prim_num(i)
do k=1,j-1
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
self_overlap(i) = self_overlap(i) + 2.d0*c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
self_overlap(i) = self_overlap(i) +c*ao_coef_normalized(i,j)*ao_coef_normalized(i,j)
enddo
enddo
if (ao_normalized) then
do i=1,ao_num
ao_coef_normalization_factor(i) = 1.d0/dsqrt(self_overlap(i))
enddo
else
do i=1,ao_num
ao_coef_normalization_factor(i) = 1.d0
enddo
endif
do i=1,ao_num
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef_normalized(i,j) * ao_coef_normalization_factor(i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_coef_normalization_factor, (ao_sphe_num) ]
implicit none
BEGIN_DOC
! Normalization factor in spherical AO basis
END_DOC
ao_sphe_coef_normalization_factor(:) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num,ao_prim_num_max) ]
&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Sorted primitives to accelerate 4 index |MO| transformation
END_DOC
integer :: iorder(ao_prim_num_max)
double precision :: d(ao_prim_num_max,2)
integer :: i,j
do i=1,ao_num
do j=1,ao_prim_num(i)
iorder(j) = j
d(j,1) = ao_expo(i,j)
d(j,2) = ao_coef_normalized(i,j)
enddo
call dsort(d(1,1),iorder,ao_prim_num(i))
call dset_order(d(1,2),iorder,ao_prim_num(i))
do j=1,ao_prim_num(i)
ao_expo_ordered(i,j) = d(j,1)
ao_coef_normalized_ordered(i,j) = d(j,2)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_num_max,ao_num) ]
implicit none
BEGIN_DOC
! Transposed :c:data:`ao_coef_normalized_ordered`
END_DOC
integer :: i,j
do j=1, ao_num
do i=1, ao_prim_num_max
ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max,ao_num) ]
implicit none
BEGIN_DOC
! Transposed :c:data:`ao_expo_ordered`
END_DOC
integer :: i,j
do j=1, ao_num
do i=1, ao_prim_num_max
ao_expo_ordered_transp(i,j) = ao_expo_ordered(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
&BEGIN_PROVIDER [ integer, ao_l_max ]
&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
implicit none
BEGIN_DOC
! :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
END_DOC
integer :: i
do i=1,ao_num
ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
ao_l_char(i) = l_to_character(ao_l(i))
enddo
ao_l_max = maxval(ao_l)
END_PROVIDER
integer function ao_power_index(nx,ny,nz)
implicit none
integer, intent(in) :: nx, ny, nz
BEGIN_DOC
! Unique index given to a triplet of powers:
!
! :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1`
END_DOC
integer :: l
l = nx + ny + nz
ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1
end
BEGIN_PROVIDER [ character*(128), l_to_character, (0:7)]
BEGIN_DOC
! Character corresponding to the "l" value of an |AO|
END_DOC
implicit none
l_to_character(0)='s'
l_to_character(1)='p'
l_to_character(2)='d'
l_to_character(3)='f'
l_to_character(4)='g'
l_to_character(5)='h'
l_to_character(6)='i'
l_to_character(7)='j'
END_PROVIDER
BEGIN_PROVIDER [ integer, Nucl_N_Aos, (nucl_num)]
&BEGIN_PROVIDER [ integer, N_AOs_max ]
implicit none
BEGIN_DOC
! Number of |AOs| per atom
END_DOC
integer :: i
Nucl_N_Aos = 0
do i = 1, ao_num
Nucl_N_Aos(ao_nucl(i)) +=1
enddo
N_AOs_max = maxval(Nucl_N_Aos)
END_PROVIDER
BEGIN_PROVIDER [ integer, Nucl_Aos, (nucl_num,N_AOs_max)]
implicit none
BEGIN_DOC
! List of |AOs| centered on each atom
END_DOC
integer :: i
integer, allocatable :: nucl_tmp(:)
allocate(nucl_tmp(nucl_num))
nucl_tmp = 0
Nucl_Aos = 0
do i = 1, ao_num
nucl_tmp(ao_nucl(i))+=1
Nucl_Aos(ao_nucl(i),nucl_tmp(ao_nucl(i))) = i
enddo
deallocate(nucl_tmp)
END_PROVIDER
BEGIN_PROVIDER [ integer, Nucl_list_shell_Aos, (nucl_num,N_AOs_max)]
&BEGIN_PROVIDER [ integer, Nucl_num_shell_Aos, (nucl_num)]
implicit none
integer :: i,j,k
BEGIN_DOC
! Index of the shell type |AOs| and of the corresponding |AOs|
! By convention, for p,d,f and g |AOs|, we take the index
! of the |AO| with the the corresponding power in the x axis
END_DOC
do i = 1, nucl_num
Nucl_num_shell_Aos(i) = 0
do j = 1, Nucl_N_Aos(i)
if (ao_power(Nucl_Aos(i,j),1) == ao_l(Nucl_Aos(i,j))) then
Nucl_num_shell_Aos(i)+=1
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
implicit none
BEGIN_DOC
! Converts an l value to a string
END_DOC
integer :: i
character*(4) :: give_ao_character_space
do i=1,ao_num
if(ao_l(i)==0)then
! S type AO
give_ao_character_space = 'S '
elseif(ao_l(i) == 1)then
! P type AO
if(ao_power(i,1)==1)then
give_ao_character_space = 'X '
elseif(ao_power(i,2) == 1)then
give_ao_character_space = 'Y '
else
give_ao_character_space = 'Z '
endif
elseif(ao_l(i) == 2)then
! D type AO
if(ao_power(i,1)==2)then
give_ao_character_space = 'XX '
elseif(ao_power(i,2) == 2)then
give_ao_character_space = 'YY '
elseif(ao_power(i,3) == 2)then
give_ao_character_space = 'ZZ '
elseif(ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
give_ao_character_space = 'XY '
elseif(ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'XZ '
else
give_ao_character_space = 'YZ '
endif
elseif(ao_l(i) == 3)then
! F type AO
if(ao_power(i,1)==3)then
give_ao_character_space = 'XXX '
elseif(ao_power(i,2) == 3)then
give_ao_character_space = 'YYY '
elseif(ao_power(i,3) == 3)then
give_ao_character_space = 'ZZZ '
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1)then
give_ao_character_space = 'XXY '
elseif(ao_power(i,1) == 2 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'XXZ '
elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1)then
give_ao_character_space = 'YYX '
elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'YYZ '
elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1)then
give_ao_character_space = 'ZZX '
elseif(ao_power(i,3) == 2 .and. ao_power(i,2) == 1)then
give_ao_character_space = 'ZZY '
elseif(ao_power(i,3) == 1 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'XYZ '
endif
elseif(ao_l(i) == 4)then
! G type AO
if(ao_power(i,1)==4)then
give_ao_character_space = 'XXXX'
elseif(ao_power(i,2) == 4)then
give_ao_character_space = 'YYYY'
elseif(ao_power(i,3) == 4)then
give_ao_character_space = 'ZZZZ'
elseif(ao_power(i,1) == 3 .and. ao_power(i,2) == 1)then
give_ao_character_space = 'XXXY'
elseif(ao_power(i,1) == 3 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'XXXZ'
elseif(ao_power(i,2) == 3 .and. ao_power(i,1) == 1)then
give_ao_character_space = 'YYYX'
elseif(ao_power(i,2) == 3 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'YYYZ'
elseif(ao_power(i,3) == 3 .and. ao_power(i,1) == 1)then
give_ao_character_space = 'ZZZX'
elseif(ao_power(i,3) == 3 .and. ao_power(i,2) == 1)then
give_ao_character_space = 'ZZZY'
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 2)then
give_ao_character_space = 'XXYY'
elseif(ao_power(i,2) == 2 .and. ao_power(i,3) == 2)then
give_ao_character_space = 'YYZZ'
elseif(ao_power(i,1) == 2 .and. ao_power(i,2) == 1 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'XXYZ'
elseif(ao_power(i,2) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,3) == 1)then
give_ao_character_space = 'YYXZ'
elseif(ao_power(i,3) == 2 .and. ao_power(i,1) == 1 .and. ao_power(i,2) == 1)then
give_ao_character_space = 'ZZXY'
endif
endif
ao_l_char_space(i) = give_ao_character_space
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ logical, use_pw ]
implicit none
logical :: exist
use_pw = .false.
call ezfio_has_ao_basis_ao_expo_pw(exist)
if(exist) then
PROVIDE ao_expo_pw_ord_transp
if(maxval(dabs(ao_expo_pw_ord_transp(4,:,:))) .gt. 1d-15) use_pw = .true.
endif
END_PROVIDER

44
src/ao_basis/spherical_to_cartesian.irp.f
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@ -1,3 +1,47 @@
BEGIN_PROVIDER [ integer, ao_sphe_num ]
implicit none
BEGIN_DOC
! Number of spherical AOs
END_DOC
integer :: n, i
if (ao_cartesian) then
ao_sphe_num = ao_num
else
ao_sphe_num=0
do i=1,shell_num
n = shell_ang_mom(i)
ao_sphe_num += 2*n+1
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_sphe_shell, (ao_sphe_num) ]
implicit none
BEGIN_DOC
! Index of the shell to which the AO corresponds
END_DOC
integer :: i, j, k, n
k=0
do i=1,shell_num
n = shell_ang_mom(i)
do j=-n,n
k = k+1
ao_sphe_shell(k) = i
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_sphe_coef_normalization_factor, (ao_sphe_num) ]
implicit none
BEGIN_DOC
! Normalization factor in spherical AO basis
END_DOC
ao_sphe_coef_normalization_factor(:) = 1.d0
END_PROVIDER
! Spherical to cartesian transformation matrix obtained with
! Horton (http://theochem.github.com/horton/, 2015)