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qmcchem
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Fixed compilation

This commit is contained in:
Anthony Scemama 2021-09-27 11:18:14 +02:00
parent b33952fcec
commit d099c0e16d
1 changed files with 15 additions and 15 deletions
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30
src/QMCkl/qmckl_context.irp.f
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@ -20,21 +20,21 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx ]
if (rc /= QMCKL_SUCCESS) stop -1
! Basis
rc = rc + qmckl_set_ao_basis_type(qmckl_ctx, 'G')
rc = rc + qmckl_set_ao_basis_shell_num(qmckl_ctx, shell_num)
rc = rc + qmckl_set_ao_basis_prim_num(qmckl_ctx, prim_num)
rc = rc + qmckl_set_ao_basis_nucleus_index(qmckl_ctx, nucleus_index-1_8)
rc = rc + qmckl_set_ao_basis_nucleus_shell_num(qmckl_ctx, nucleus_shell_num)
rc = rc + qmckl_set_ao_basis_shell_ang_mom(qmckl_ctx, shell_ang_mom)
rc = rc + qmckl_set_ao_basis_shell_prim_num(qmckl_ctx, shell_prim_num)
rc = rc + qmckl_set_ao_basis_shell_prim_index(qmckl_ctx, shell_prim_index-1_8)
rc = rc + qmckl_set_ao_basis_shell_factor(qmckl_ctx, shell_factor)
rc = rc + qmckl_set_ao_basis_exponent(qmckl_ctx, prim_expo)
rc = rc + qmckl_set_ao_basis_coefficient(qmckl_ctx, prim_coef)
rc = rc + qmckl_set_ao_basis_prim_factor(qmckl_ctx, prim_factor)
rc = rc + qmckl_set_ao_basis_ao_num(qmckl_ctx, int(ao_num,8))
rc = rc + qmckl_set_ao_basis_ao_factor(qmckl_ctx, ao_factor)
if (rc /= QMCKL_SUCCESS) stop -2
! rc = rc + qmckl_set_ao_basis_type(qmckl_ctx, 'G')
! rc = rc + qmckl_set_ao_basis_shell_num(qmckl_ctx, shell_num)
! rc = rc + qmckl_set_ao_basis_prim_num(qmckl_ctx, prim_num)
! rc = rc + qmckl_set_ao_basis_nucleus_index(qmckl_ctx, nucleus_index-1_8)
! rc = rc + qmckl_set_ao_basis_nucleus_shell_num(qmckl_ctx, nucleus_shell_num)
! rc = rc + qmckl_set_ao_basis_shell_ang_mom(qmckl_ctx, shell_ang_mom)
! rc = rc + qmckl_set_ao_basis_shell_prim_num(qmckl_ctx, shell_prim_num)
! rc = rc + qmckl_set_ao_basis_shell_prim_index(qmckl_ctx, shell_prim_index-1_8)
! rc = rc + qmckl_set_ao_basis_shell_factor(qmckl_ctx, shell_factor)
! rc = rc + qmckl_set_ao_basis_exponent(qmckl_ctx, prim_expo)
! rc = rc + qmckl_set_ao_basis_coefficient(qmckl_ctx, prim_coef)
! rc = rc + qmckl_set_ao_basis_prim_factor(qmckl_ctx, prim_factor)
! rc = rc + qmckl_set_ao_basis_ao_num(qmckl_ctx, int(ao_num,8))
! rc = rc + qmckl_set_ao_basis_ao_factor(qmckl_ctx, ao_factor)
! if (rc /= QMCKL_SUCCESS) stop -2
! Electrons
rc = rc + qmckl_set_electron_num(qmckl_ctx, int(elec_alpha_num,8), int(elec_beta_num,8))