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Sorted and uniqued REPLACE file

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Anthony Scemama 2020-02-26 09:52:48 +01:00
parent e4734e9480
commit 547fea1d58
2 changed files with 198 additions and 793 deletions
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981
REPLACE
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10
src/determinants/ref_bitmask.irp.f
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@ -1,7 +1,7 @@
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ] BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
@ -23,19 +23,19 @@
ref_bitmask_energy = 0.d0 ref_bitmask_energy = 0.d0
ref_bitmask_one_e_energy = 0.d0 ref_bitmask_one_e_energy = 0.d0
ref_bitmask_kinetic_energy = 0.d0 ref_bitmask_kinetic_energy = 0.d0
ref_bitmask_e_n_energy = 0.d0 ref_bitmask_n_e_energy = 0.d0
ref_bitmask_two_e_energy = 0.d0 ref_bitmask_two_e_energy = 0.d0
do i = 1, elec_beta_num do i = 1, elec_beta_num
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2)) ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2)) ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
enddo enddo
do i = elec_beta_num+1,elec_alpha_num do i = elec_beta_num+1,elec_alpha_num
ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
enddo enddo
do j= 1, elec_alpha_num do j= 1, elec_alpha_num
@ -55,7 +55,7 @@
ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
enddo enddo
enddo enddo
ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy
ref_bitmask_energy_ab = 0.d0 ref_bitmask_energy_ab = 0.d0
do i = 1, elec_alpha_num do i = 1, elec_alpha_num