LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

fixed bug in weird dependence of mu(r)

Browse Source
This commit is contained in:
bpradines 2021-01-19 19:01:52 +01:00
parent e5da77577f
commit acd9192aa4
2 changed files with 4 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/mu_of_r/f_hf_utils.irp.f
View File

@ -9,6 +9,7 @@ BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max
END_DOC END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: get_two_e_integral double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1 do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1
m = list_valence_orb_for_hf(orb_m,1) m = list_valence_orb_for_hf(orb_m,1)
do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2 do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2

3
src/mu_of_r/f_psi_i_a_v_utils.irp.f
View File

@ -235,6 +235,7 @@ BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act
END_DOC END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: integrals_array(mo_num,mo_num),get_two_e_integral double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
do orb_m = 1, n_act_orb ! electron 1 do orb_m = 1, n_act_orb ! electron 1
m = list_act(orb_m) m = list_act(orb_m)
do orb_n = 1, n_act_orb ! electron 2 do orb_n = 1, n_act_orb ! electron 2
@ -264,6 +265,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_ina
END_DOC END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: integrals_array(mo_num,mo_num),get_two_e_integral double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
do orb_m = 1, n_act_orb ! electron 1 do orb_m = 1, n_act_orb ! electron 1
m = list_act(orb_m) m = list_act(orb_m)
do orb_n = 1, n_inact_orb ! electron 2 do orb_n = 1, n_inact_orb ! electron 2
@ -293,6 +295,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
END_DOC END_DOC
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
double precision :: get_two_e_integral,integrals_array(mo_num,mo_num) double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
do orb_m = 1, n_inact_orb ! electron 1 do orb_m = 1, n_inact_orb ! electron 1
m = list_inact(orb_m) m = list_inact(orb_m)
do orb_n = 1, n_inact_orb ! electron 2 do orb_n = 1, n_inact_orb ! electron 2