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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Emmanuel Giner LCT 2023-09-26 18:40:56 +02:00
commit 8f60ad42a6
5 changed files with 19 additions and 12 deletions
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2
configure vendored
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@ -231,7 +231,7 @@ EOF
EOF
elif [[ ${PACKAGE} = qmckl ]] ; then
VERSION=0.5.2
VERSION=0.5.3
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz

3
scripts/import_champ_jastrow.py
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@ -49,12 +49,13 @@ if __name__ == '__main__':
ezfio.set_jastrow_jast_qmckl_type_nucl_num(jastrow['type_num'])
charges = ezfio.get_nuclei_nucl_charge()
types = {}
k = 0
k = 1
for c in charges:
if c not in types:
types[c] = k
k += 1
type_nucl_vector = [types[c] for c in charges]
print(type_nucl_vector)
ezfio.set_jastrow_jast_qmckl_type_nucl_vector(type_nucl_vector)
ezfio.set_jastrow_jast_qmckl_rescale_ee(jastrow['scale_k'])
ezfio.set_jastrow_jast_qmckl_rescale_en([jastrow['scale_k'] for i in type_nucl_vector])

18
src/bi_ort_ints/three_body_ijmk.irp.f
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@ -17,10 +17,10 @@
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
!
END_DOC
@ -74,8 +74,8 @@
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
!$OMP PRIVATE (k, i, j, m, n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_aux_1, tmp_aux_2, &
@ -125,17 +125,17 @@
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
@ -225,7 +225,7 @@
print *, ' wall time for three_e_4_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
END_PROVIDER
! ---

6
src/non_h_ints_mu/qmckl.irp.f
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@ -1,13 +1,19 @@
BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
use qmckl
use iso_c_binding
implicit none
BEGIN_DOC
! Context for the QMCKL library
END_DOC
integer(qmckl_exit_code) :: rc
logical(c_bool) :: c_true = .True.
qmckl_ctx_jastrow = qmckl_context_create()
rc = qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, c_true)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_nucleus_num(qmckl_ctx_jastrow, nucl_num*1_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1

2
src/tc_keywords/j1b_pen.irp.f
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@ -91,7 +91,7 @@
print *, ' parameters for nuclei jastrow'
print *, ' i, Z, j1b_pen, j1b_pen_coef'
do i = 1, nucl_num
write(*,"(I4, 2x, 3(E15.7, 2X))"), i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
write(*,'(I4, 2x, 3(E15.7, 2X))') i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
enddo
END_PROVIDER