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Merge pull request #40 from giacomosesti/master
Expand MPA and MPA+RIM-W tests on testsuite
2 parents 8c5c81e + 87b72f2 commit a49d55c

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‎TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim‎

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#
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# +#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
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# +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
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# #+# #+# #+# #+# #+# #+# #+# #+# #+#
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# ### ### ### ### ### ######### ########
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#
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#
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# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
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# Branch is 5.4
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# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
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# http://www.yambo-code.eu
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#
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HF_and_locXC # [R] Hartree-Fock
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gw0 # [R] GW approximation
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mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
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el_el_corr # [R] Electron-Electron Correlation
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dyson # [R] Dyson Equation solver
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rim_cut # [R] Coulomb potential
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em1d # [R][X] Dynamically Screened Interaction
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#DegFix # Force the code to impose the energy levels to respect their degeneracy
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RandQpts=2000000 # [RIM] Number of random q-points in the BZ
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RandGvec= 1 RL # [RIM] Coulomb interaction RS components
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CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
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% CUTBox
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0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
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%
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CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
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CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
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CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
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EXXRLvcs= 229 RL # [XX] Exchange RL components
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VXCRLvcs= 229 RL # [XC] XCpotential RL components
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Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
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% QpntsRXm
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1 | 8 | # [Xm] Transferred momenta
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%
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% BndsRnXm
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1 | 20 | # [Xm] Polarization function bands
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%
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NGsBlkXm= 1 Ry # [Xm] Response block size
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% LongDrXm
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1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
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%
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EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
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EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
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% EnRngeXm
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0.00000 | 4.00000 | Ha # [Xm] Energy range
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%
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% ImRngeXm
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1.00000 | 1.00000 | Ha # [Xm] Imaginary range
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%
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% DmRngeXm
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0.00001 | 0.10000 | Ha # [Xm] Damping range
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%
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ETStpsXm= 16 # [Xm] Total Energy steps
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IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
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#mpERdb # [Xm] Write to disk MPA poles and residues
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% GbndRnge
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1 | 20 | # [GW] G[W] bands range
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%
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GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
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DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
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%QPkrange # [GW] QP generalized Kpoint/Band indices
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1|1|1|2|
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3|3|1|2|
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5|5|2|2|
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8|8|1|2|
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%

‎TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim_rimw‎

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# ____ ____ _ ____ ____ ______ ___
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# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
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# \ \ / / / _ \ | \/ | | |_) | / .-. \
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# \ \/ / / ___ \ | |\ /| | | __". | | | |
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# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
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# |______||____| |____||_____||_____||_______/ `.___."
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#
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#
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#
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# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
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# Branch is 5.4
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# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
14+
# http://www.yambo-code.eu
15+
#
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HF_and_locXC # [R] Hartree-Fock
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gw0 # [R] GW approximation
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mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
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el_el_corr # [R] Electron-Electron Correlation
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dyson # [R] Dyson Equation solver
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rim_cut # [R] Coulomb potential
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rim_w # [R] Screened coulomb potential
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em1d # [R][X] Dynamically Screened Interaction
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#DegFix # Force the code to impose the energy levels to respect their degeneracy
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RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
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RandGvec= 1 RL # [RIM] Coulomb interaction RS components
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RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
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rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
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CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
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% CUTBox
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0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
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%
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CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
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CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
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CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
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EXXRLvcs= 229 RL # [XX] Exchange RL components
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VXCRLvcs= 229 RL # [XC] XCpotential RL components
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Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
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% QpntsRXm
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1 | 8 | # [Xm] Transferred momenta
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%
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% BndsRnXm
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1 | 20 | # [Xm] Polarization function bands
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%
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NGsBlkXm= 3 Ry # [Xm] Response block size
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% LongDrXm
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1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
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%
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EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
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EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
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% EnRngeXm
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0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
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%
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% ImRngeXm
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1.000000 | 1.000000 | Ha # [Xm] Imaginary range
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%
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% DmRngeXm
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0.100000E-4 | 0.100000 | Ha # [Xm] Damping range
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%
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ETStpsXm= 16 # [Xm] Total Energy steps
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IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
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#mpERdb # [Xm] Write to disk MPA poles and residues
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% GbndRnge
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1 | 20 | # [GW] G[W] bands range
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%
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GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
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DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
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%QPkrange # [GW] QP generalized Kpoint/Band indices
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1|1|1|2|
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3|3|1|2|
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5|5|2|2|
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8|8|1|2|
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%

‎TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr‎

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| |_| || |_| || || |_| || _ |
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| || || || || | | |
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|_ _|| || || _ | | |_| |
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| | | _ || ||_|| || |_| || |
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|___| |__| |__||_| |_||_______||_______|
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<---> [01] MPI/OPENMP structure, Files & I/O Directories
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<---> [02] CORE Variables Setup
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<---> [02.01] Unit cells
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<---> [02.02] Symmetries
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<---> [02.03] Reciprocal space
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<---> [02.04] K-grid lattice
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<---> Grid dimensions : 4 4 4
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<---> [02.05] Energies & Occupations
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<---> [WARNING] [X] Metallic system
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<---> [03] Transferred momenta grid and indexing
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<---> [04] Coloumb potential Random Integration (RIM)
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<---> [04.01] RIM initialization
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<---> Random points | | [000%] --(E) --(X)
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<---> Random points |########################################| [100%] --(E) --(X)
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<---> [04.02] RIM integrals
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<---> Momenta loop | | [000%] --(E) --(X)
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<---> Momenta loop |########################################| [100%] --(E) --(X)
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<---> [05] Dipoles
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<---> [05.01] Setup: observables and procedures
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<02s> [DIP] Database not correct or missing. To be computed
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<02s> [x,Vnl] computed using 4 projectors
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<02s> R V P [g-space] | | [000%] --(E) --(X)
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<03s> R V P [g-space] |########################################| [100%] --(E) --(X)
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<03s> [06] Dynamic Dielectric Matrix (MPA)
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<03s> [LA] SERIAL linear algebra
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<03s> [FFT-X] Mesh size: 9 9 9
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<03s> [X-CG] R(p) Tot o/o(of R): 160 1917 100
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<03s> [WARNING] The system is a metal but Drude term not included.
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<03s> Xo@q[1] | | [000%] --(E) --(X)
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<03s> Xo@q[1] |########################################| [100%] --(E) --(X)
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<03s> X@q[1] | | [000%] --(E) --(X)
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<03s> X@q[1] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 401 1918 100
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<03s> Xo@q[2] | | [000%] --(E) --(X)
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<03s> Xo@q[2] |########################################| [100%] --(E) --(X)
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<03s> X@q[2] | | [000%] --(E) --(X)
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<03s> X@q[2] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 248 1912 100
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<03s> Xo@q[3] | | [000%] --(E) --(X)
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<03s> Xo@q[3] |########################################| [100%] --(E) --(X)
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<03s> X@q[3] | | [000%] --(E) --(X)
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<03s> X@q[3] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 325 1918 100
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<03s> Xo@q[4] | | [000%] --(E) --(X)
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<03s> Xo@q[4] |########################################| [100%] --(E) --(X)
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<03s> X@q[4] | | [000%] --(E) --(X)
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<03s> X@q[4] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 482 1917 100
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<03s> Xo@q[5] | | [000%] --(E) --(X)
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<03s> Xo@q[5] |########################################| [100%] --(E) --(X)
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<03s> X@q[5] | | [000%] --(E) --(X)
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<03s> X@q[5] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 339 1920 100
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<03s> Xo@q[6] | | [000%] --(E) --(X)
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<03s> Xo@q[6] |########################################| [100%] --(E) --(X)
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<03s> X@q[6] | | [000%] --(E) --(X)
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<03s> X@q[6] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 246 1914 100
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<03s> Xo@q[7] | | [000%] --(E) --(X)
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<03s> Xo@q[7] |########################################| [100%] --(E) --(X)
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<03s> X@q[7] | | [000%] --(E) --(X)
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<03s> X@q[7] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 312 1918 100
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<03s> Xo@q[8] | | [000%] --(E) --(X)
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<03s> Xo@q[8] |########################################| [100%] --(E) --(X)
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<03s> X@q[8] | | [000%] --(E) --(X)
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<03s> X@q[8] |########################################| [100%] --(E) --(X)
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<03s> [07] Local Exchange-Correlation + Non-Local Fock
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<03s> [FFT-HF/Rho] Mesh size: 14 14 14
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<03s> EXS | | [000%] --(E) --(X)
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<03s> EXS |########################################| [100%] --(E) --(X)
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<03s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
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<03s> [xc] LIBXC used to calculate xc functional
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<03s> [07.01] Hartree-Fock occupations report
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<03s> [WARNING] [Hartree-Fock] Metallic system
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<03s> [08] Dyson equation: Newton solver
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<03s> [08.01] G0W0 (W MPA)
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<03s> [FFT-GW] Mesh size: 9 9 9
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<03s> G0W0 (W MPA) | | [000%] --(E) --(X)
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<05s> G0W0 (W MPA) |########################################| [100%] --(E) --(X)
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<05s> [08.02] QP properties and I/O
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<05s> [09] Timing Overview
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<05s> [10] Memory Overview
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<05s> [11] Game Over & Game summary
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<05s> [TIMING] [Time-Profile]: 05s

‎TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr‎

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_| _| _|_| _| _| _|_|_| _|_|
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_| _| _| _| _|_| _|_| _| _| _| _|
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_| _|_|_|_| _| _| _| _|_|_| _| _|
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_| _| _| _| _| _| _| _| _|
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_| _| _| _| _| _|_|_| _|_|
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<---> [01] MPI/OPENMP structure, Files & I/O Directories
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<---> [02] CORE Variables Setup
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<---> [02.01] Unit cells
15+
<---> [02.02] Symmetries
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<---> [02.03] Reciprocal space
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<---> [02.04] K-grid lattice
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<---> Grid dimensions : 4 4 4
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<---> [02.05] Energies & Occupations
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<---> [WARNING] [X] Metallic system
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<---> [03] Transferred momenta grid and indexing
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<---> [04] Coloumb potential Random Integration (RIM)
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<---> [04.01] RIM initialization
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<---> Random points | | [000%] --(E) --(X)
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<---> Random points |########################################| [100%] --(E) --(X)
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<---> [04.02] RIM integrals
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<---> Momenta loop | | [000%] --(E) --(X)
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<---> Momenta loop |########################################| [100%] --(E) --(X)
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<---> [05] Dipoles
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<---> [05.01] Setup: observables and procedures
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<02s> [DIP] Database not correct or missing. To be computed
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<02s> [x,Vnl] computed using 4 projectors
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<02s> R V P [g-space] | | [000%] --(E) --(X)
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<03s> R V P [g-space] |########################################| [100%] --(E) --(X)
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<03s> [06] Dynamic Dielectric Matrix (MPA)
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<03s> [LA] SERIAL linear algebra
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<03s> [FFT-X] Mesh size: 9 9 9
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<03s> [X-CG] R(p) Tot o/o(of R): 160 1917 100
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<03s> [WARNING] The system is a metal but Drude term not included.
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<03s> Xo@q[1] | | [000%] --(E) --(X)
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<03s> Xo@q[1] |########################################| [100%] --(E) --(X)
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<03s> X@q[1] | | [000%] --(E) --(X)
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<03s> X@q[1] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 401 1918 100
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<03s> Xo@q[2] | | [000%] --(E) --(X)
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<03s> Xo@q[2] |########################################| [100%] --(E) --(X)
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<03s> X@q[2] | | [000%] --(E) --(X)
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<03s> X@q[2] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 248 1912 100
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<03s> Xo@q[3] | | [000%] --(E) --(X)
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<03s> Xo@q[3] |########################################| [100%] --(E) --(X)
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<03s> X@q[3] | | [000%] --(E) --(X)
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<03s> X@q[3] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 325 1918 100
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<03s> Xo@q[4] | | [000%] --(E) --(X)
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<03s> Xo@q[4] |########################################| [100%] --(E) --(X)
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<03s> X@q[4] | | [000%] --(E) --(X)
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<03s> X@q[4] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 482 1917 100
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<03s> Xo@q[5] | | [000%] --(E) --(X)
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<03s> Xo@q[5] |########################################| [100%] --(E) --(X)
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<03s> X@q[5] | | [000%] --(E) --(X)
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<03s> X@q[5] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 339 1920 100
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<03s> Xo@q[6] | | [000%] --(E) --(X)
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<03s> Xo@q[6] |########################################| [100%] --(E) --(X)
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<03s> X@q[6] | | [000%] --(E) --(X)
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<03s> X@q[6] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 246 1914 100
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<03s> Xo@q[7] | | [000%] --(E) --(X)
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<03s> Xo@q[7] |########################################| [100%] --(E) --(X)
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<03s> X@q[7] | | [000%] --(E) --(X)
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<03s> X@q[7] |########################################| [100%] --(E) --(X)
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<03s> [X-CG] R(p) Tot o/o(of R): 312 1918 100
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<03s> Xo@q[8] | | [000%] --(E) --(X)
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<03s> Xo@q[8] |########################################| [100%] --(E) --(X)
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<03s> X@q[8] | | [000%] --(E) --(X)
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<03s> X@q[8] |########################################| [100%] --(E) --(X)
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<03s> [07] Local Exchange-Correlation + Non-Local Fock
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<03s> [FFT-HF/Rho] Mesh size: 14 14 14
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<03s> EXS | | [000%] --(E) --(X)
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<03s> EXS |########################################| [100%] --(E) --(X)
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<03s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
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<03s> [xc] LIBXC used to calculate xc functional
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<03s> [07.01] Hartree-Fock occupations report
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<03s> [WARNING] [Hartree-Fock] Metallic system
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<03s> [08] Dyson equation: Newton solver
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<03s> [08.01] RIM-W interpolation
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<03s> [WARNING] RIM-W works only for 3D or 2D with slab cutoff
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<03s> [08.02] RIM-W integrals
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<03s> Random points | | [000%] --(E) --(X)
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<05s> Random points |########################################| [100%] --(E) --(X)
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<05s> [08.03] RIM integrals
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<05s> Momenta loop | | [000%] --(E) --(X)
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<14s> Momenta loop |##### | [012%] 09s(E) 01m-16s(X)
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<21s> Momenta loop |######################### | [062%] 16s(E) 25s(X)
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<26s> Momenta loop |########################################| [100%] 21s(E) 21s(X)
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<26s> [08.03.01] G0W0 (W MPA)
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<26s> [FFT-GW] Mesh size: 9 9 9
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<26s> G0W0 (W MPA) | | [000%] --(E) --(X)
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<32s> G0W0 (W MPA) |############################## | [075%] 05s(E) 07s(X)
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<32s> G0W0 (W MPA) |########################################| [100%] 06s(E) 06s(X)
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<33s> [08.03.02] QP properties and I/O
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<33s> [MEMORY] 109.3750 [Mb] Host :vslab ([08.03] RIM integrals)
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<33s> [09] Timing Overview
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<33s> [10] Memory Overview
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<33s> [11] Game Over & Game summary
108+
<33s> [TIMING] [Time-Profile]: 33s

‎TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.HF_and_locXC‎

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‎TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.QP‎

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