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erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft

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This commit is contained in:
Emmanuel Giner 2021-01-19 19:04:09 +01:00
commit f630a0aa4f
3 changed files with 7 additions and 15 deletions
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16
src/basis_correction/basis_correction.irp.f
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@ -7,22 +7,10 @@ program basis_correction
touch read_wf touch read_wf
no_core_density = .True. no_core_density = .True.
touch no_core_density touch no_core_density
if(io_mo_two_e_integrals .ne. "Read")then
provide ao_two_e_integrals_in_map provide ao_two_e_integrals_in_map
endif
provide mo_two_e_integrals_in_map provide mo_two_e_integrals_in_map
call print_basis_correction call print_basis_correction
! call print_e_b
end end
subroutine print_e_b
implicit none
print *, 'Hello world'
print*,'ecmd_lda_mu_of_r = ',ecmd_lda_mu_of_r
print*,'ecmd_pbe_ueg_mu_of_r = ',ecmd_pbe_ueg_mu_of_r
print*,'ecmd_pbe_ueg_eff_xi_mu_of_r = ',ecmd_pbe_ueg_eff_xi_mu_of_r
print*,''
print*,'psi_energy + E^B_LDA = ',psi_energy + ecmd_lda_mu_of_r
print*,'psi_energy + E^B_PBE_UEG = ',psi_energy + ecmd_pbe_ueg_mu_of_r
print*,'psi_energy + E^B_PBE_UEG_Xi = ',psi_energy + ecmd_pbe_ueg_eff_xi_mu_of_r
print*,''
print*,'mu_average_prov = ',mu_average_prov
end

1
src/mu_of_r/f_hf_utils.irp.f
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@ -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
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@ -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