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Serguei PatchkovskiiSerguei Patchkovskii
Serguei Patchkovskii
authored and
Serguei Patchkovskii
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Initial commit of the SCID-TDSE under the GPL v.3
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Diff for: ‎FILES.txt

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exit 1;
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Last updated: 2015 July 11
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------------
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Included files
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1 Configuration and build control
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MANIFEST - File manifest; use "sha256sum -c MANIFEST" to verify
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FILES.txt - This file
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README.txt - Basic installation instructions
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Makefile - Main makefile
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vanilla.mak - Default, minimal build configuration file
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make-depend.sh - Generates dependency list for the makefile
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doc/
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README-quad.txt - (Advanced!) Instructions for building quadruple-precision
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versions of LAPACK and BLAS libraries.
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INPUT.txt - Description of the input keywords.
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EXAMPLES.txt - Descruption of the examples in examples/ subdirectory
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PROGRAMMING.txt - Hints on modifying SCID-TDSE
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TROUBLE.txt - Troubleshooting hints
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configs/ - Contains advanced system-specific make settings; see README.txt
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shelob-gfortran_dbg.mak
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shelob-gfortran_noquad_dbg.mak
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shelob-gfortran_noquad_opt.mak
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shelob-gfortran_opt.mak
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shelob-ifort_noquad_opt.mak
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shelob-ifort_opt.mak
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extras/ - Contains settings and scripts for building
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non-standard versions of external libraries;
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See section 0 ("Installation pre-requisites") above.
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make_gfortran_quad.inc
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make_gfortran_vanilla_quad.inc
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make_ifort_quad.inc
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rename-lapack-syms_gfortran.lst
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rename-lapack-syms_intel.lst
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2 Source code
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accuracy.f90 - Basic numerical type definitions; this module
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is included by every other module in the code.
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The default real and integer types are chosen here.
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bicg_tools.f90 - Bi-conjugate gradient iterative linear system
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solver.
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build_pes.f90 - Separate utility program for constructing photoelectron
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spectrum from the energy decomposition analysis.
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cap_tools.f90 - Complex absorbing potential implementation.
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composition_analysis.f90 - Wavefunction analysis in terms of field-free
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solutions.
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constants.f90 - Mathematical and physical constants and conversion
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factors.
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coulomb_functions.f90 - Evaluation of Coulomb scattering functions
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dgedi.f - Linpack determinant/inverse routine
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dgefa.f - Linpack Gaussian elimination routine, hacked
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to only compute factors needed for the determinant
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lapack.f90 - Interface to selected linpack and lapack routines
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math.f90 - Miscellaneous mathematical functions
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potential_tools.f90 - Implementation of radial potentials
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propagator_tools.f90 - Propagator components: atomic and laser field
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(linear polarization)
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rotation_tools.f90 - Propagator components: frame rotation
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spherical_bessel.f90 - Evaluation of spherical Bessel functions
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sort_tools.f90 - Simple sorting tools
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spherical_data.f90 - Definition of radial grids, derivative operators,
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and general initialization routines
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spherical_tdse.f90 - Main program driver
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spherical_tsurf.f90 - Calculation of energy- and angle-resolved
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photoelectron spectrum
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test_tools.f90 - Routines used for debugging radial grids and
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propagators; includes tests of derivative operators
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and an imaginary-time propagator
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timer.f90 - Timing routines
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tridiagonal_pivoted.f90 - Pivoted tridiagonal solver routines
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tridiagonal_tools.f90 - Routines for manipulating tri-diagonal matrices
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and solving tri-diagonal linear systems
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vectorpotential_tools.f90 - Definition of laser field vector-potential
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versions.f90 - Prints versions of all linked-in modules
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wavefunction_tools.f90 - Calculation of atomic solutions and expectation
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values of selected operators (energy & dipole)
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Diff for: ‎MANIFEST

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b327d7ae0c81067a7ed22490dec41396385e109b45b55528ab56af23d946c17e README.txt
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60a64d99b95babb0258a737144a1ec906991b74ebc47534efe93f2c61fe4a8e3 FILES.txt
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4351830730c89c362205ba3d4d53bb6d22bb8a7fc0e9d8171f98069462c6a553 Makefile
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6e0ff4b7a89359dc02c80fa681a26f5e054c5762e120f8d9b24b9c23cfdd85e2 vanilla.mak
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ae281286eb776da2d4d6f2063444fdc4e7aedd0611d0a31ccd0f832a3b8ea25a make-depend.sh
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ca83e48b28c56a0a4e600fabeb5f5df9d2edead284fb69246a767017fa189801 accuracy.f90
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ee6bbcd88e5e840be95860830f7bb9afe4f2ce568ae5897bacbaa198ebde6498 bicg_tools.f90
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b9a54e277956ec7a8dd6e6a55436cb49e0044ef8cf3b3cf266195085ccb27187 build_pes.f90
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d93b89e7b564ee661af2d4898cd7644a99862d4cc7af7edc43ded36443575770 cap_tools.f90
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e222bf681c732c0a8fece776a6d33042ba9112adbe2c1fab221f8ecfbd3ed900 checkpoint_tools.f90
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6d3c5f7ca3da523741fce663ec08d972dec1ebde33656b98fcf68db54ccf9ec7 composition_analysis.f90
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b113eb3fe4753f9b056d84f6d1f6b5cc5d9a273d3f976b3a3e448cdd28833c66 constants.f90
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b89aea89ed0739a8484f284471ed1134659ec2292f54458db62ea2e8473bc0c2 coulomb_functions.f90
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520e0269a82d351b3d031742bfcd86c6dc8c78cbd66ced984b8895aa38227939 cubic_spline.f90
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f8ab74c5ed3a61aed6778cf7cc055bd471b1855363e374a22d33e8835749cad1 hacks.f90
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db4807cdb1b7d1822c64a8e0b12892e7adfcac9e4dd9cafe1016d223fa87baf6 lapack.f90
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cafd6f594493c8a32d267ebecdb15789d0ec58ed7ee53d60d8164a0b29a59cde math.f90
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aad4586a372123d0740fada24bcde7f24b63651b0f6ade81f8019196bbbbee68 node_tools.f90
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7e9ad8d11d0209e90a144f9f9d7d8f1de2bbf772e99d66094b9cbf812fadeb88 potential_tools.f90
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2bd1650105ca490360a29677f4f77bc2c5f3fb14f2ddc5f9d6fe833e9c288a20 propagator_tools.f90
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d927025c4c7215837b22946265e401f644387e89dc071455ebbaa0bd2acba3d6 rotation_tools.f90
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7747dcc05c63b25212ea28d8ace16c65a6fd348d6a0ab6a4be4bbf93355396ed sort_tools.f90
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bfde6d4c570d5b9ddaf226517d02bc6839a0abc8f3dc123abbc717e2b3c78888 spherical_bessel.f90
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1210f016a2001eb6f4e0489b4181df0409d02fa023a7b6752faa59206976d092 spherical_data_expand_io_common.f90
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0fbcf2dc017bf541ce61df1829ec138e78d82c9f0809b96b260190d47bfab951 spherical_data.f90
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b0d9fe052dc7586ea814066a0cb097ae87a80962831d7778c89772f476d2fa80 spherical_data_initialize.f90
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cc751ddd54eeb71b9da0cfd1a2edf781543de9739b65898684d1c15cf37442bf spherical_tdse.f90
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c79b14ae13059ff8ee999a769e55e93f8089e696a815543d212dc906f00d2626 spherical_tsurf_data.f90
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d9b5bb4ccaa66909b44297b3f70945b9f906eccfd7577284238b949d4bbb08b6 spherical_tsurf.f90
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de2990c4aa356d98261a0efe21870c67eb8ea24ac7e05aff86975be108c52a17 test_tools.f90
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fbd7e9a44594573b2732523bbed65dfcc7c3627be04c21f71cad2cb70e051cf9 timer.f90
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208f3320d5a481f22b02a57591af09cb4dfce57695aceeda2e5f756e97b78b24 tridiagonal_cyclic_cr_reduce_step_common.f90
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f0e41d62a4cfd951408dd623460f1c976581486eabfee0f532f6963b598fabee tridiagonal_cyclic_cr_solve_backward_common.f90
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432bd5dcc3ef155d63098f023b9b27c9b4c8c53d856e33a89566814ca1ddd59b tridiagonal_cyclic_cr_solve_backward_g_common.f90
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81e5462b093611db9a58a023f5587ae86d76bc75324b7d0279b2681efa672d25 tridiagonal_cyclic_cr_solve_forward_common.f90
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e729c925e3a39f63b5afa6a448d3848cf3c8ed18f55d0c17d99ffca27aa96b1c tridiagonal_cyclic_cr_solve_forward_g_common.f90
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d6cbf7a9e5a54b622a823ab612896ae3c3bf6aec868c0a68fc7a49d71bf58768 tridiagonal_cyclic.f90
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97584c4e62d5e4f910474cc71e38b00bda5d8cff16fd52185fee4d47be20050b tridiagonal_cyclic_m3c_decompose_common.f90
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ef8b682c45456a40468a29b40e8ce7bf622c7487a1ab8cae6829faf8091f2a6d tridiagonal_cyclic_m3c_solve_common.f90
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531551ea8df824027c435805d3d544b389dd4afce31f6bbccc130cc07c8ab571 tridiagonal_cyclic_m3c_solve_g_common.f90
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80787404a16d37e84f1cbdef141664fb4e189361c7354ac35077180eb15aad73 tridiagonal_pivoted.f90
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49f970769802af975af77704c5d8754b7629c5cdc16ca6ac3ee913d44bbf355c tridiagonal_pivoted_m3dp_decompose_common.f90
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591970088e7c2b5a9a001ce9e59d6d197c285198b733e92139249ff7bbf246cb tridiagonal_pivoted_m3dp_solve_common.f90
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06064695060d539f26a2181352b0a5fe04806311b8955c3272d4cf4d88347a50 tridiagonal_pivoted_m3dp_solve_g_common.f90
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f61dd17e165bbd1a1d5b218bc9f94c40793c1f0473234cfcc3a9d68db454e454 tridiagonal_tools.f90
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8c781db5882d65f6e9d18ca6f8f157b19636fbd21dd0a966af4c7950fe407f98 tridiagonal_tools_m3d_decompose_common.f90
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caa3a4aeaeb2d9d3e84cc1681ef459636a0e59a3b0909a68ad70f87623433cb6 tridiagonal_tools_m3d_decompose_x_common.f90
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cc3ea7e63472c8a3849044ac8122cc4f2edf670417cad58ad6eabe448a12b8ed tridiagonal_tools_m3d_left_scale_common.f90
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f60bcbc1fc1c7bfccb631b8dc6918df228d5ec05201a3ffcfe10aa7528e680f9 tridiagonal_tools_m3d_multiply_common.f90
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4b43c3e7da5f1129b15654fba52ca5a7d47d3b56fe450bf7a176db7c1089ce7b tridiagonal_tools_m3d_multiply_g_common.f90
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0d817ee6d756c2e42a3eb5418f0a55c3841a8ae711643cdacbfbda506091dfc0 tridiagonal_tools_m3d_right_scale_common.f90
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56a70b52a8aeba14803f3ee77601641998c73714c35fb66fa98b3d143c782d95 tridiagonal_tools_m3d_solve_common.f90
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a56512f141c264f223efef4a9ca52e4ec94255092dc1a068dad77aab2b0ffd85 tridiagonal_tools_m3d_solve_g_common.f90
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393b76d3c54b5f54939c2e799d6eb8b9c6461f42171a4a456428f9ad0b43eaa2 tridiagonal_tools_m3d_solve_x_g_common.f90
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8783d13f3660d337aca7772c813455682ade664200985ded68d42f6370642246 tridiagonal_tools_m3u_decompose_common.f90
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8420c59c240064730ff4112c1fe0cd8dea84954ad2d42820c5ea6b9e0d702bf8 tridiagonal_tools_m3u_solve_common.f90
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63b8cea25b1ed1913a33d0eca734d13276389584b9cbffcb6f035004b1805d86 tridiagonal_tools_m3u_solve_g_common.f90
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3fe4f9d255c7461aa35836f649a5c149a36d904ead01c2217996ad5ffb3fd6d5 vectorpotential_tools.f90
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a75bedc35b9dd1624546b6f1091a19288b97d0d08bb9496193345c40f5b16ee6 versions.f90
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f0a0ae5d33fa9000065f67ce601e635bcaafd0e5b4ec5b683d78d9076b7e6f5f wavefunction_tools.f90
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9df68599c6c105bf3a250b8b301fc9416a7b9b89fa2ac2f7de719347b6d5db13 dgedi.f
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da7633318ff237070968e090fe97dd19b97b55c1a9bdbfc9b1b729cdde2d0730 dgefa.f
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7115aef5c82a18a2b0af96d01db893c61251d98ff990bcb68552efdff9ecb5d7 configs/babel-gfortran_opt.mak
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a63164ee8ce6772f90299f74646d49da952ee1119a83236a9a05b05cc950a520 configs/babel-ifort18_opt.mak
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9a694cdb998c5a6499518a68d8a512514c7808d83687e369c0a26219c3615ff5 configs/oink-gfortran_opt.mak
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d1566a6f1582ba95cf1798fcf026ad0370a1ee6fd90aa8a4bbd1da3d26341855 configs/sedna-ifort_opt.mak
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f938cae0e6be0030601f20b201fc1f06abe60b12ce36cbd59c5fc462f403c2d6 configs/shelob-gfortran_dbg.mak
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5075c3987c130eafb5bc3a97edd8e004d782b7cf7a812c6f2dc7bc4e0a58926c configs/shelob-gfortran_noquad_dbg.mak
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7ba6aad88095cfb93ae2cd0da8b4c1e81c889f1681310765306d0944dbae8a33 configs/shelob-gfortran_noquad_opt.mak
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81a5bdd5b3d524aaa144454bfb69520bc92fec8fb7ec598c79fce40d0abdb4df configs/shelob-gfortran_opt.mak
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a9d03d5e8d47d257531f192a1b8093ca403ccbc4d93ca2cc7e44806b12375479 configs/shelob-gfortran_opt_mpi.mak
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45de31aa8a7e72cdb86ee16e89fa21e3f2bb101f1280fb370c81b95fd4f797f2 configs/shelob-ifort18_opt.mak
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4262b00ca8b9c5090c75be6b2fa50fb1a105a2967ccfb5d889c88874362812ee configs/shelob-ifort18_opt_mpi.mak
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da3f73038db068a0313ca705db26a7f4a44cd18a729d8ac459e70957db4b29e2 configs/shelob-ifort_noquad_opt.mak
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035bbc34e2e1b5839564c42e064389d206275bd79fcbb20523e479febc45d707 configs/shelob-ifort_opt.mak
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042e390521223c6e88d37db73e710ca450a8eaee6b4dbf8f3f34b726eb4deacb configs/smeagol-gfortran_opt.mak
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a38d9860cc3d6ec5d53b3889593f932a869d66c7a71b8f2c01a638f732e7426b configs/smeagol-ifort_opt.mak
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2c528695dfaa04d3938acd3476bb89ea68908d60a9441c6f7832feb7146f498a configs/vulcan_mic-ifort_opt.mak
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5b5d9a0790b6d5a2f202b978a2f3af118ded10c62fada966b278d17678dbdea1 configs/zen-aocc-1.1_opt.mak
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cd03a0cb0bdd364889147d6334c331e737d8579530df18b75f57867f0afe78b0 configs/zen-gfortran-7_opt.mak
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aca165511dde1d3bacadf73dd8cb08fe81849a0b0e384b6e0c7187ad31e13a5c configs/shelob-gfortran-10_opt.mak
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79b144bdea59f300230033c2dae7a1c6d616946f9a88937b40fa238f28682851 configs/shelob-aocc20_opt.mak
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82a233ef18f91d8072491c88afb94c5ff1f964bd26ba5fc516c89f425e3ac1f8 configs/shelob-gfortran-7_opt.mak
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66ea9fceb680c7d08f32aa806f2f5caf548df25b7276a92810bb49025ef02a3b extras/make_gfortran_quad.inc
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e17680e2d2f42457a18693e2d6beaf16653b5dde587168ef1b1b48d3a64d47fb extras/make_gfortran_vanilla_quad.inc
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e562f934781609d36691082d2daa831f91356070f1cc7c2e8ed34830e6ff0971 extras/make_ifort_quad.inc
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9d05dd149978d9bb1810e74d77429ef75d6c73dd0fb6894d2ec174b23927f227 extras/rename-lapack-syms_gfortran.lst
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7475988ad43406fa76badc257b51b74bd2e0495addaf9387d01ba0ad8b48771d extras/rename-lapack-syms_intel.lst
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b0293ffa93b03ad9f9076951af51b3027db8232af0d37a19482ff480fd4dc2ad doc/CHANGES.txt
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dfdb97d863a1aa1ef7b23f590c72ad0f2c8a74ec1328a6fc18da33d16ef08138 doc/EXAMPLES.txt
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530f020ab2f9862722893b6692e97c1e88e085d6952d774094955e7455bc49d3 doc/PROGRAMMING.txt
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bc46a210ece4c6c9f825b46c3c684192911fcc7e68078e933cc3362f3e125507 doc/README-MPI.txt
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0dfc080a5c672989ea9b962cc689e3a11e939915b5fbe15712d3f82e67774f35 doc/README-coordinates.txt
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8f6ddc4f1f319c5f33d8612dfde73559a8968c713af96a68b30825038147029d doc/README-quad.txt
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16668b7519963e2339cc8903f3dfb11192001a6847d41bf9c9c1d1726ec039c6 doc/TROUBLE.txt
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6f170071b45f2d175c740c5120a2f75ede901e737a136ee3adce901bcbcc8b13 doc/COPYRIGHT.txt
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bdfce14e9358e46ea521a45a8cc60965106267c3cba41417d69ca19344488275 doc/README-timing.txt
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2c889922ebb266c6046d005a4038104ed9bea4b5966e9b94ce16714c1504d954 doc/INPUT.txt
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d025f1905145f0db992c9d0d7ccc5e3a601c8978f86ec870c92022820adf3f61 dx/encode-all-tiffs.sh
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5ad39e3282019105e05dfb80141e9df8ea0e70e964e98b01c51469c0656f40e4 dx/pes.cfg
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0bd99552ba9a5e21237f020675810472d12527894d99269ee3126a7fcbea8ae1 dx/pes.net
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dec2d59a4fe2862b3901bb7a7ccd8974d83cc5b4a98e2a6535798001672ce923 dx/scid-dx-load.c
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f329a47758947ffde1292bb51cf96269f82cce6fc85719aa5f584764e04cea28 dx/scid-dx-load.o
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8117128d704b9ca46c43263878e4889db1d95e78ee58360c210d6da911581322 dx/scid-dx.mdf
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b96b4349f5a0dbe7ae0cc6785e91cd4f621899a54bddff7efa991570cd44780b dx/strip-dx-paths.sh
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7e766e8fb1f9a8132bbd27a1f0335c81bb4c232b884064304b02e1f3923e110e dx/scid-dx.c
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09ddb623b6f8abb37f07e51917f56276fb04a1ec98302593b381c4aabc727fde dx/scid-dx.o
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bacae7074995f49cc87c6b6b030037263e59c3f43d921427ebd177a3bb22f7c2 dx/scid-dx.so
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0fb14e557f56c20b4050a380d2df73e6bcb501ed8de85c479263fd3196f8bda0 dx/scid-dx-density.cfg
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ccc2dc6b14c3fea2a3e422a93825ff72717ee5def7a61d7772b851188d6b4057 dx/scid-dx-density.net
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5f6d96bab172697b81d65bdac1d1169d5a21751ca59c86f1b7e947b2bcadc09c dx/scid-dx-wavefunction.cfg
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4ebfa90b982443a873162049c8880344da59a57e057ebfc2febf4d14b6f2fc37 dx/scid-dx-wavefunction.net
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0ef05570bf260b26940845848a26f48239e8ae274e21f12ba5d50e56aba670cf dx/Makefile

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