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Added jastrow_jast_qmckl_spin_independent

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This commit is contained in:
Anthony Scemama 2025-04-18 11:01:41 +02:00
parent 6c1b5cb770
commit c12693fc9f
5 changed files with 82 additions and 72 deletions
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6
plugins/local/jastrow/EZFIO.cfg
View File

@ -95,6 +95,12 @@ type: double precision
size: (jastrow.jast_qmckl_c_vector_size)
interface: ezfio, provider
[jast_qmckl_spin_independent]
doc: If True, cusp is 0.25 for same-spin pairs and 0.5 for opposite. Otherwise, 0.5 for both
type: logical
interface: ezfio, provider
default: True
[j1e_size]
type: integer
doc: number of functions per atom in 1e-Jastrow

5
plugins/local/non_h_ints_mu/qmckl.irp.f
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@ -9,7 +9,10 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
qmckl_ctx_jastrow = qmckl_context_create()
rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, 1)
if (.not.jast_qmckl_spin_independent) then
print *, 'WARNING: In QMCkl Jastrow, jast_qmckl_spin_independent should to be set to True'
endif
rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, jast_qmckl_spin_independent)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1

1
scripts/import_champ_jastrow.py
View File

@ -66,4 +66,5 @@ if __name__ == '__main__':
ezfio.set_jastrow_jast_qmckl_a_vector(jastrow['vec_a'])
ezfio.set_jastrow_jast_qmckl_b_vector(jastrow['vec_b'])
ezfio.set_jastrow_jast_qmckl_c_vector(jastrow['vec_c'])
ezfio.set_jastrow_jast_qmckl_spin_independent(True)

71
src/ao_basis/spherical_to_cartesian.irp.f
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@ -805,3 +805,74 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)]
implicit none
BEGIN_DOC
! Coefficients to go from cartesian to spherical coordinates in the current
! basis set
!
! S_cart^-1 <cart|sphe>
END_DOC
integer :: i
integer, external :: ao_power_index
integer :: ibegin,j,k
integer :: prev, ao_sphe_count
prev = 0
ao_cart_to_sphe_coef(:,:) = 0.d0
ao_cart_to_sphe_normalization(:) = 1.d0
if (ao_cartesian) then
! Identity matrix
do i=1,ao_sphe_num
ao_cart_to_sphe_coef(i,i) = 1.d0
enddo
else
! Assume order provided by ao_power_index
i = 1
ao_sphe_count = 0
do while (i <= ao_num)
select case ( ao_l(i) )
case (0)
ao_sphe_count += 1
ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0
ao_cart_to_sphe_normalization(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_$SHELL,1)
ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k)
enddo
enddo
do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j)
enddo
i += size(cart_to_sphe_$SHELL,1)
ao_sphe_count += size(cart_to_sphe_$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 : angular momentum too high'
end select
enddo
endif
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

71
src/ao_one_e_ints/ao_ortho_canonical.irp.f
View File

@ -1,74 +1,3 @@
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)]
implicit none
BEGIN_DOC
! Coefficients to go from cartesian to spherical coordinates in the current
! basis set
!
! S_cart^-1 <cart|sphe>
END_DOC
integer :: i
integer, external :: ao_power_index
integer :: ibegin,j,k
integer :: prev, ao_sphe_count
prev = 0
ao_cart_to_sphe_coef(:,:) = 0.d0
ao_cart_to_sphe_normalization(:) = 1.d0
if (ao_cartesian) then
! Identity matrix
do i=1,ao_sphe_num
ao_cart_to_sphe_coef(i,i) = 1.d0
enddo
else
! Assume order provided by ao_power_index
i = 1
ao_sphe_count = 0
do while (i <= ao_num)
select case ( ao_l(i) )
case (0)
ao_sphe_count += 1
ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0
ao_cart_to_sphe_normalization(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_$SHELL,1)
ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k)
enddo
enddo
do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j)
enddo
i += size(cart_to_sphe_$SHELL,1)
ao_sphe_count += size(cart_to_sphe_$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 : angular momentum too high'
end select
enddo
endif
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
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_sphe_num,ao_sphe_num) ]
implicit none
BEGIN_DOC