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@ -2,8 +2,6 @@
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* Version 2.2
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* Version 2.2
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** New features
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** Changes
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** Changes
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- Python3 replaces Python2
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- Python3 replaces Python2
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@ -73,6 +71,10 @@
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- S^2 in single precision
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- S^2 in single precision
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- Added Shank function
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- Added Shank function
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- Added utilities for periodic calculations
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- Added utilities for periodic calculations
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- Added ~V_ne_psi_energy~
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- Added ~h_core_huess~ routine
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- Fixed Laplacians in real space (indices)
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-
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ao_one_e_integral_zero
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ao_one_e_integral_zero
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banned_excitations
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banned_excitations
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@ -80,7 +80,7 @@ git:
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./create_git_sha1.sh
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./create_git_sha1.sh
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${QP_EZFIO}/Ocaml/ezfio.ml:
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${QP_EZFIO}/Ocaml/ezfio.ml:
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$(NINJA) -C ${QP_ROOT}/config ${QP_ROOT}/lib/libezfio_irp.a
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ninja -C ${QP_ROOT}/config ${QP_ROOT}/lib/libezfio_irp.a
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qp_edit.ml: ../scripts/ezfio_interface/qp_edit_template
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qp_edit.ml: ../scripts/ezfio_interface/qp_edit_template
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@ -1,3 +1,4 @@
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! -*- mode: f90 -*-
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program pt2
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program pt2
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -24,7 +25,7 @@ program pt2
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else
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else
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call run_slave_cipsi
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call run_slave_cipsi
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endif
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endif
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end
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end program pt2
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subroutine run
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subroutine run
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implicit none
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implicit none
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@ -60,6 +61,6 @@ subroutine run
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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call pt2_dealloc(pt2_data_err)
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deallocate(E_CI_before)
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deallocate(E_CI_before)
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end
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end subroutine run
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@ -28,14 +28,14 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
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! Find optimal size for temp arrays
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! Find optimal size for temp arrays
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allocate(work(1))
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allocate(work(1))
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lwork = -1
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lwork = -1
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call dgesvd('A','A', m, n, A_tmp, LDA, &
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call dgesvd('S','S', m, n, A_tmp, LDA, &
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D, U, LDU, Vt, LDVt, work, lwork, info)
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D, U, LDU, Vt, LDVt, work, lwork, info)
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! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
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lwork = max(int(work(1)), 5*MIN(M,N))
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lwork = max(int(work(1)), 10*MIN(M,N))
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deallocate(work)
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deallocate(work)
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allocate(work(lwork))
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allocate(work(lwork))
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call dgesvd('A','A', m, n, A_tmp, LDA, &
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call dgesvd('S','S', m, n, A_tmp, LDA, &
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D, U, LDU, Vt, LDVt, work, lwork, info)
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D, U, LDU, Vt, LDVt, work, lwork, info)
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deallocate(A_tmp,work)
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deallocate(A_tmp,work)
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