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Added MP2 program
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This commit is contained in:
Anthony Scemama 2024-04-09 12:41:53 +02:00
parent 43b83ee8e9
commit 4fe07d97b0
4 changed files with 46 additions and 0 deletions

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src/mp2/H_apply.irp.f Normal file
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use bitmasks
BEGIN_SHELL [ /usr/bin/env python3 ]
from generate_h_apply import *
from perturbation import perturbations
s = H_apply("mp2")
s.set_perturbation("Moller_plesset")
#s.set_perturbation("epstein_nesbet")
print(s)
s = H_apply("mp2_selection")
s.set_selection_pt2("Moller_Plesset")
print(s)
END_SHELL

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src/mp2/NEED Normal file
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generators_full
selectors_full
determinants
davidson
davidson_undressed
perturbation

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src/mp2/README.rst Normal file
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===
mp2
===

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src/mp2/mp2.irp.f Normal file
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program mp2
call run
end
subroutine run
implicit none
double precision, allocatable :: pt2(:), norm_pert(:)
double precision :: H_pert_diag, E_old
integer :: N_st, iter
PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st))
E_old = HF_energy
call H_apply_mp2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'MP2 = ', pt2
print *, 'E = ', E_old
print *, 'E+MP2 = ', E_old+pt2
deallocate(pt2,norm_pert)
end