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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-13 16:15:18 +02:00

fixed wrong types

This commit is contained in:
Kevin Gasperich 2020-03-19 09:48:55 -05:00
parent 8e615f6788
commit e49dac5314
3 changed files with 4 additions and 4 deletions

View File

@ -313,7 +313,7 @@ END_PROVIDER
H_prime(j,j) = H_prime(j,j) + alpha*(s_z2_sz - expected_s2)
enddo
call lapack_diag_complex(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
ci_electronic_energy_complex(:) = (0.d0,0.d0)
ci_electronic_energy_complex(:) = 0.d0
i_state = 0
allocate (s2_eigvalues(N_det))
allocate(index_good_state_array(N_det),good_state_array(N_det))

View File

@ -290,8 +290,8 @@ END_PROVIDER
integer :: i,j,k,l
complex*16 :: mo_alpha,mo_beta
one_e_dm_ao_alpha = (0.d0,0.d0)
one_e_dm_ao_beta = (0.d0,0.d0)
one_e_dm_ao_alpha_complex = (0.d0,0.d0)
one_e_dm_ao_beta_complex = (0.d0,0.d0)
do k = 1, ao_num
do l = 1, ao_num
do i = 1, mo_num

View File

@ -28,7 +28,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)]
integer :: i1,j1,i,j
complex*16 :: c_i1,c_j1
ao_ortho_lowdin_nucl_elec_integrals = (0.d0,0.d0)
ao_ortho_lowdin_n_e_ints_cplx = (0.d0,0.d0)
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
!$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef_complex, &