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wrong types

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This commit is contained in:
Kevin Gasperich 2020-03-06 11:09:29 -06:00
parent 7145a7d916
commit c5726abb13
2 changed files with 7 additions and 6 deletions
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9
src/davidson/print_e_components.irp.f
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@ -5,6 +5,7 @@ subroutine print_energy_components()
END_DOC END_DOC
integer, save :: ifirst = 0 integer, save :: ifirst = 0
double precision :: Vee, Ven, Vnn, Vecp, T, f double precision :: Vee, Ven, Vnn, Vecp, T, f
complex*16 :: fc
integer :: i,j,k integer :: i,j,k
Vnn = nuclear_repulsion Vnn = nuclear_repulsion
@ -21,10 +22,10 @@ subroutine print_energy_components()
if (is_complex) then if (is_complex) then
do j=1,mo_num do j=1,mo_num
do i=1,mo_num do i=1,mo_num
f = one_e_dm_mo_alpha_complex(i,j,k) + one_e_dm_mo_beta_complex(i,j,k) fc = one_e_dm_mo_alpha_complex(i,j,k) + one_e_dm_mo_beta_complex(i,j,k)
Ven = Ven + dble(f * mo_integrals_n_e_complex(j,i)) Ven = Ven + dble(fc * mo_integrals_n_e_complex(j,i))
Vecp = Vecp + dble(f * mo_pseudo_integrals_complex(j,i)) Vecp = Vecp + dble(fc * mo_pseudo_integrals_complex(j,i))
T = T + dble(f * mo_kinetic_integrals_complex(j,i)) T = T + dble(fc * mo_kinetic_integrals_complex(j,i))
enddo enddo
enddo enddo
else else

4
src/mo_two_e_ints/integrals_3_index.irp.f
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@ -45,10 +45,10 @@ END_PROVIDER
do j = 1, mo_num do j = 1, mo_num
l = j l = j
integral = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2) integral = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2)
big_array_coulomb_integrals(j,i,k) = integral big_array_coulomb_integrals_complex(j,i,k) = integral
l = j l = j
integral = get_two_e_integral_complex(i,j,l,k,mo_integrals_map,mo_integrals_map_2) integral = get_two_e_integral_complex(i,j,l,k,mo_integrals_map,mo_integrals_map_2)
big_array_exchange_integrals(j,i,k) = integral big_array_exchange_integrals_complex(j,i,k) = integral
enddo enddo
enddo enddo
enddo enddo