mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
added script_CIPSI_RSH.sh
This commit is contained in:
Emmanuel Giner
parent
02c8e66980
commit
e6bb71b88a
1
configure
vendored
1
configure
vendored
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@ -27,7 +27,6 @@ EOF
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exit
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}
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export QP_ROOT=${PWD}
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PACKAGES=""
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while : ; do
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182
scripts/script_CIPSI_RSH.sh
Executable file
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scripts/script_CIPSI_RSH.sh
Executable file
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@ -0,0 +1,182 @@
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#!/bin/bash
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# specify the QP folder
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QP=$QP_ROOT
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# sourcing the quantum_package.rc file
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. ${QP}/quantum_package.rc
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ezfio=$1
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if [ "$ezfio" = "--help" ]; then
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echo " "
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echo " "
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echo " "
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echo "******** *********"
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echo "This script runs a RSH-CIPSI calculation starting from a ezfio folder"
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echo "Here are the ASSUMTIONS"
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echo "******** ASSUMPTIONS *********"
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echo "1) The mo_class should be specified in the EZFIO folder"
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echo "2) The wave function stored in the EZFIO folder, whatever it is, will be used as the starting point to run the RSH calculation"
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echo " Usually a single Slater determinant RSH wave function with the same mu and functional is a good starting point (run the RS_KS_SCF program) "
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echo "******** *********"
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echo " "
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echo "Here are the INPUTS ARGUMENT for the script"
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echo "******** INPUTS OF THE SCRIPT *********"
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echo "\$1 : ezfio = EZFIO folder on which you are going to run the script"
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echo " no orbitals would be changed, it will only modify the wave function stored in the EZFIO folder"
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echo "\$2 : functional = EXCHANGE / CORRELATION functionals to be used in RS-DFT calculation"
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echo " can be LDA or PBE"
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echo "\$3 : mu = SPLITTING of the INTERACTION to be used in RS-DFT calculation "
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echo " 0 <=> pure DFT calculation, Infinity <=> pure WFT calculation "
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echo "\$4 : pt2max : maximum value of the PT2 for the CIPSI calculation (note that it is with the effective hamiltonian so it can be self-consistent) "
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echo " 0 <=> FCI calculation, any bigger value is selected CI"
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echo "\$5 : ndetmax : maximum size of the CIPSI wave function "
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echo " "
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echo "\$6 : thresh : (OPTIONAL) value of the convergence of the energy for the self-consistent CIPSI calculation for a given set of Slater determinants"
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echo " if not specified, a value of 0.0000001 is set by default (more than enough for regular calculations)"
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echo "******** *********"
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echo " "
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echo " "
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exit
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fi
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if [ "$ezfio" = "" ]; then
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echo "You did not specify any input EZFIO folder ! "
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echo "stopping ..."
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echo "run script_CIPSI_RSH.sh --help to have information on how to run the script !"
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echo "......"
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echo "......"
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exit
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fi
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echo " **********"
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echo "Here are the following INPUT parameters for the RSH-CIPSI run .."
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echo " **********"
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echo "EZFIO folder : "$ezfio
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if [ -d $ezfio ]; then
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echo "File $ezfio does exist !"
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else
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echo "Input EZFIO folder does not exists !"
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echo "Folder $ezfio does not exist."
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echo "stopping ..."
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echo "......"
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echo "......"
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echo "......"
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exit
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fi
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size=${#ezfio}
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let size--
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last=`echo "${ezfio: -1}"`
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if [ "$last" = "/" ]; then
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echo "/ is the last character"
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ezfio=${ezfio:0:${size}}
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fi
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# define the exchange / correlation functionals to be used in RS-DFT calculation
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functional=$2
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echo "FUNCTIONAL for RS-DFT: "$functional
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if [ "$functional" = "" ]; then
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echo "you did not specify the \$functional parameter, it will be set to PBE by default (run --help for explanations)"
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fi
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echo "\$functional is " $functional
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# splitting of the interaction to be used in RS-DFT calculation
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mu=$3
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echo "MU for RS-DFT: "$mu
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if [ "$mu" = "" ]; then
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echo "you did not specify the \$mu parameter, it will be set to 0.5 by default (run --help for explanations)"
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mu=0.5
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fi
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echo "\$mu is " $mu
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mu="$mu"
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# maximum value of the PT2 for the CIPSI calculation (note that it is with the effective hamiltonian so it can be self-consistent)
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pt2max=$4
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echo "PT2MAX for RS-DFT: "$pt2max
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if [ "$pt2max" = "" ]; then
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echo "you did not specify the \$pt2max parameter, it will be set to 0.001 by default (run --help for explanations)"
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pt2max=0.001
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fi
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echo "\$pt2max is " $pt2max
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pt2max="$pt2max"
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# ndetmax : maximum size of the CIPSI wave function
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ndetmax=$5
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echo "NDETMAX for RS-DFT: "$ndetmax
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if [ "$ndetmax" = "" ]; then
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echo "you did not specify the \$ndetmax parameter, it will be set to 10000000 by default (run --help for explanations)"
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ndetmax=10000000
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fi
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# value of the convergence of the energy for the self-consistent CIPSI calculation at a given number of determinant
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thresh=$6
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if [ "$thresh" = "" ]; then
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echo "you did not specify the \$thresh parameter, it will be set to 0.0000000001 by default (run --help for explanations)"
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thresh=0.0000000001
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fi
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echo "\$thresh is " $thresh
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################################################## CREATION OF THE EZFIO FOLDER ##########################################################
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################################################## RUNNING THE RS-KS-DFT CALCULATION #####################################################
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# set the exchange / correlation functionals
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echo "short_range_${functional}" > ${ezfio}/dft_keywords/exchange_functional
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echo "short_range_${functional}" > ${ezfio}/dft_keywords/correlation_functional
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# set the mu value of the splitting of the bi-electronic interaction
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echo $mu > ${ezfio}/dft_keywords/mu_erf
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################################################## RUNNING THE SELF-CONSISTENT CIPSI-RS-DFT CALCULATION #################################
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# set the maximum value of the PT2 for CIPSI calculation
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echo $pt2max > ${ezfio}/perturbation/pt2_max
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################################################## RUNNING THE SELF-CONSISTENT CIPSI-RS-DFT CALCULATION #################################
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# set the maximum size of the CIPSI wave function
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echo $ndetmax > ${ezfio}/determinants/n_det_max
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# ####### INITIALIZATION OF THE RS-DFT CALCULATION : CIPSI WITH AN EFFECTIVE HAMILTONIAN BUILT WITH THE RS-KS DENSITY ################## #
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# specify that you use the wave function stored in the EZFIO (i.e. RS_KS) to build the density used in the construction of the effective short-range potential
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echo "WFT" > ${ezfio}/dft_keywords/density_for_dft
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qp_edit -c ${ezfio}
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# write the effective Hamiltonian containing long-range interaction and short-range effective potential to be diagonalized in a self-consistent way
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qp_run write_effective_rsdft_hamiltonian ${ezfio} | tee ${ezfio}_rsdft-0
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# save the RS-KS one-body density for the damping on the density
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qp_run save_one_body_dm ${ezfio}
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# specify that you will do some damping on the density later on
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echo "damping_rs_dft" > ${ezfio}/dft_keywords/density_for_dft
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# specify the damping factor on the density : 0 == no update of the density, 1 == full update of the density
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echo "0.75" > ${ezfio}/dft_keywords/damping_for_rs_dft
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for i in {1..1}
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do
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# run the CIPSI calculation with the effective Hamiltonian already stored in the EZFIO folder
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echo "F" > ${ezfio}/determinants/read_wf
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qp_run fci ${ezfio} | tee ${ezfio}/fci-$i
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# run
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EV=0
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echo "#" iter evar old evar new deltae threshold >> ${ezfio}_data_conv_${i}
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for j in {1..100}
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do
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# write the new effective Hamiltonian with the damped density (and the current density to be damped with the next density)
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qp_run write_effective_rsdft_hamiltonian ${ezfio} | tee ${ezfio}/rsdft-${i}-${j}
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# value of the variational RS-DFT energy
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EV_new=`grep "TOTAL ENERGY =" ${ezfio}/rsdft-${i}-${j} | cut -d "=" -f 2`
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# rediagonalize the new effective Hamiltonian to obtain a new wave function and a new density
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qp_run diag_restart_save_lowest_state ${ezfio} | tee ${ezfio}/diag-${i}-${j}
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# checking the convergence
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DE=`echo "${EV_new} - ${EV}" | bc`
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DEabs=`echo "print abs(${DE})" | python `
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CONV=`echo "print ${DEabs} < ${thresh}" | python`
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echo $j $EV $EV_new $DE $thresh >> ${ezfio}_data_conv_${i}
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if [ "$CONV" = "True" ]; then
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break
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fi
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EV=$EV_new
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done
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qp_run write_effective_rsdft_hamiltonian ${ezfio} | tee ${ezfio}_rsdft-${i}-final
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echo "T" > ${ezfio}/determinants/read_wf
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qp_run fci ${ezfio} | tee ${ezfio}_FCI_final.out_$ndetmax
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qp_run print_rsdft_variational_energy ${ezfio} | tee ${ezfio}_printdft_final.out_$ndetmax
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done
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