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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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commit
4dd4762505
23
bin/zcat
23
bin/zcat
@ -1,23 +0,0 @@
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#!/bin/bash
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# On Darwin: try gzcat if available, otherwise use Python
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if [[ $(uname -s) = Darwin ]] ; then
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which gzcat &> /dev/null
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if [[ $? -eq 0 ]] ; then
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exec gzcat $@
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else
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exec python3 << EOF
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import sys
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import gzip
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with gzip.open("$1", "rt") as f:
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print(f.read())
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EOF
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fi
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else
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SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
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command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
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exec $command $@
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fi
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@ -238,6 +238,12 @@ doc: If |true|, you minimize the angle between the left and right vectors associ
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interface: ezfio,provider,ocaml
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default: False
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[thresh_de_tc_angles]
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type: Threshold
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doc: Thresholds on delta E for changing angles between orbitals
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[ao_to_mo_tc_n3]
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type: logical
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doc: If |true|, memory scale of TC ao -> mo: O(N3)
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@ -267,3 +273,4 @@ type: logical
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doc: If |true|, you duplicate the two-electron TC integrals with the transpose matrix. Acceleates the PT2.
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interface: ezfio,provider,ocaml
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default: False
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>>>>>>> 8c4183cf6e38711b097df202d1f430b76823aeff
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@ -37,7 +37,7 @@ subroutine write_l_r_wf
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integer :: i
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print*,'Writing the left-right wf'
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do i = 1, N_det
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write(i_unit_output,*)i, psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(i,1) &
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write(i_unit_output,'(I8,X,10(F16.10,X))')i, psi_coef_sorted_tc(i,1),psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(1,1)&
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, psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) &
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, psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
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enddo
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@ -304,6 +304,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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! check if TC energy has changed
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E_new = TC_HF_energy
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E_thr = thresh_de_tc_angles
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if(dabs(E_new - E_old) .gt. E_thr) then
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mo_r_coef = mo_r_coef_old
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mo_l_coef = mo_l_coef_old
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1
scripts/PYSCF_EOMCC.py
Symbolic link
1
scripts/PYSCF_EOMCC.py
Symbolic link
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/home_lct/eginer/qp2/plugins/qp_plugins_lct/dev/fcidump_for_vbarb/PYSCF_EOMCC.py
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