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qp2/man/print_e_conv.1

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.TH "PRINT_E_CONV" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
print_e_conv \- | Quantum Package >
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.INDENT 0.0
.INDENT 3.5
program that prints in a human readable format the convergence of the CIPSI algorithm.
.sp
for all istate, this program produces
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.IP \(bu 2
a file “EZFIO.istate.conv” containing the variational and var+PT2 energies as a function of N_det
.IP \(bu 2
for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
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.IP \(bu 2
\fBezfio_filename\fP
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Calls:
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.IP \(bu 2
\fBroutine_e_conv()\fP
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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