Merge pull request #116 from Exabyte-io/feat/SOF-7217

SOF-7217: add templates and executables for SIMPLE.X calculation

assets/espresso/abcoeff_to_eps_simple.j2.in

@@ -0,0 +1,12 @@
+100     ! Total number of Lanczos steps
+100     ! Number of Lanczos steps to consider
+0.      ! E_min (eV)
+5.      ! E_max (eV)
+0.2     ! delta
+2000    ! number of energy steps
+1080.04 ! omega
+8       ! nk, number of k points
+2       ! nspin
+0.0     ! energy offset (eV)
+
+! Please see https://gitlab.com/QEF/q-e/-/blob/qe-7.3/GWW/util/abcoeff_to_eps.f90

assets/espresso/gww_simple.j2.in

@@ -0,0 +1,19 @@
+&inputgww
+    ggwin%prefix = '__prefix__'
+    ggwin%outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    ggwin%n = 97,
+    ggwin%n_fit = 120,
+    ggwin%max_i = 32,
+    ggwin%i_min = 1
+    ggwin%i_max = 32
+    ggwin%l_truncated_coulomb = .false.
+    ggwin%grid_time = 3
+    ggwin%grid_freq = 5
+    ggwin%second_grid_i = 1
+    ggwin%second_grid_n = 10
+    ggwin%omega = 20
+    ggwin%omega_fit = 20
+    ggwin%n_grid_fit = 240
+    ggwin%tau = 9.8
+    ggwin%n_set_pola = 16
+/

assets/espresso/head_simple.j2.in

@@ -0,0 +1,16 @@
+calculation of head
+&inputph
+    prefix = '__prefix__'
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    trans = .false.
+    l_head = .true.
+    tr2_ph = 1.d-4
+    omega_gauss = 20.0
+    n_gauss = 97
+    grid_type = 5
+    second_grid_i = 1
+    second_grid_n = 10
+    niter_ph = 1
+    nsteps_lanczos = 30
+/
+0.0 0.0 0.0

assets/espresso/pw4gww_simple.j2.in

@@ -0,0 +1,11 @@
+&inputpw4gww
+    prefix = '__prefix__'
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    num_nbndv(1) = 16
+    num_nbnds = 32
+    l_truncated_coulomb = .false.
+    numw_prod = 100
+    pmat_cutoff = 3d0
+    s_self_lanczos = 1d-8
+    l_simple = .true.
+/

assets/espresso/simple.j2.in

@@ -0,0 +1,16 @@
+&inputsimple
+    prefix = '__prefix__'
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    calc_mode = 0
+    num_nbndv = 16
+    num_val = 16
+    num_cond = 24
+    s_bands = 0.1
+    s_product = 1.0
+    nkpoints(1) = 2
+    nkpoints(2) = 2
+    nkpoints(3) = 2
+    w_type = 0
+    l_truncated_coulomb = .false.
+    numpw = 100
+/

assets/espresso/simple_bse.j2.in

@@ -0,0 +1,9 @@
+&inputsimple
+    simple_in%prefix = '__prefix__'
+    simple_in%outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    simple_in%scissor = 0.6
+    simple_in%spin_state = 1
+    simple_in%h_level = 3
+    simple_in%task = 1
+    simple_in%lanczos_step = 100
+/

assets/espresso/simple_ip.j2.in

@@ -0,0 +1,17 @@
+&inputsimpleip
+    simple_in%prefix = '__prefix__'
+    simple_in%outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    simpleip_in%interp_grid(1) = 20
+    simpleip_in%interp_grid(2) = 20
+    simpleip_in%interp_grid(3) = 20
+    simpleip_in%fermi_degauss = 0.02205
+    simpleip_in%fermi_ngauss = -1
+    simpleip_in%drude_degauss = 0.0142
+    simpleip_in%wmin = 0.0
+    simpleip_in%wmax = 0.735
+    simpleip_in%nw = 1000
+    simpleip_in%inter_broadening = 0.0142
+    simpleip_in%intra_broadening = 0.0142
+    simpleip_in%nonlocal_commutator = .false.
+    simpleip_in%nonlocal_interpolation = .true.
+/

executables/espresso/abcoeff_to_eps.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  abcoeff_to_eps_simple:
+    input:
+      - name: abcoeff_to_eps_simple.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: abcoeff_to_eps.x

executables/espresso/gww.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  gww_simple:
+    input:
+      - name: gww_simple.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: gww.x

executables/espresso/head.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  head_simple:
+    input:
+      - name: head_simple.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: head.x

executables/espresso/pw4gww.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  pw4gww_simple:
+    input:
+      - name: pw4gww_simple.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: pw4gww.x

executables/espresso/simple.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  simple:
+    input:
+      - name: simple.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: simple.x

executables/espresso/simple_bse.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  simple_bse:
+    input:
+      - name: simple_bse.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: simple_bse.x

executables/espresso/simple_ip.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  simple_ip:
+    input:
+      - name: simple_ip.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: simple_ip.x

executables/tree.yml

@@ -3,21 +3,28 @@ deepmd:
   lmp: !include 'executables/deepmd/lmp.yml'
   python: !include 'executables/deepmd/python.yml'
 espresso:
+  abcoeff_to_eps.x: !include 'executables/espresso/abcoeff_to_eps.x.yml'
   average.x: !include 'executables/espresso/average.x.yml'
   bands.x: !include 'executables/espresso/bands.x.yml'
   cp.x: !include 'executables/espresso/cp.x.yml'
   dos.x: !include 'executables/espresso/dos.x.yml'
   dynmat.x: !include 'executables/espresso/dynmat.x.yml'
   epsilon.x: !include 'executables/espresso/epsilon.x.yml'
   gw.x: !include 'executables/espresso/gw.x.yml'
+  gww.x: !include 'executables/espresso/gww.x.yml'
+  head.x: !include 'executables/espresso/head.x.yml'
   hp.x: !include 'executables/espresso/hp.x.yml'
   matdyn.x: !include 'executables/espresso/matdyn.x.yml'
   neb.x: !include 'executables/espresso/neb.x.yml'
   ph.x: !include 'executables/espresso/ph.x.yml'
   pp.x: !include 'executables/espresso/pp.x.yml'
   projwfc.x: !include 'executables/espresso/projwfc.x.yml'
   pw.x: !include 'executables/espresso/pw.x.yml'
+  pw4gww.x: !include 'executables/espresso/pw4gww.x.yml'
   q2r.x: !include 'executables/espresso/q2r.x.yml'
+  simple.x: !include 'executables/espresso/simple.x.yml'
+  simple_bse.x: !include 'executables/espresso/simple_bse.x.yml'
+  simple_ip.x: !include 'executables/espresso/simple_ip.x.yml'
 jupyterLab:
   jupyter: !include 'executables/jupyterLab/jupyter.yml'
 exabyteml:

templates/espresso/abcoeff_to_eps.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/abcoeff_to_eps_simple.j2.in'
+  name: abcoeff_to_eps_simple.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: abcoeff_to_eps.x

templates/espresso/gww.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/gww_simple.j2.in'
+  name: gww_simple.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: gww.x

templates/espresso/head.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/head_simple.j2.in'
+  name: head_simple.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: head.x

templates/espresso/pw4gww.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/pw4gww_simple.j2.in'
+  name: pw4gww_simple.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: pw4gww.x

templates/espresso/simple.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/simple.j2.in'
+  name: simple.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: simple.x

templates/espresso/simple_bse.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/simple_bse.j2.in'
+  name: simple_bse.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: simple_bse.x

templates/espresso/simple_ip.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/simple_ip.j2.in'
+  name: simple_ip.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: simple_ip.x

templates/templates.yml

@@ -5,21 +5,28 @@
 - !include 'templates/deepmd/dp_prepare.py.yml'
 - !include 'templates/deepmd/dp_train.yml'
 # espresso
+- !include 'templates/espresso/abcoeff_to_eps.x.yml'
 - !include 'templates/espresso/average.x.yml'
 - !include 'templates/espresso/bands.x.yml'
 - !include 'templates/espresso/cp.x.yml'
 - !include 'templates/espresso/dos.x.yml'
 - !include 'templates/espresso/dynmat.x.yml'
 - !include 'templates/espresso/epsilon.x.yml'
 - !include 'templates/espresso/gw.x.yml'
+- !include 'templates/espresso/gww.x.yml'
+- !include 'templates/espresso/head.x.yml'
 - !include 'templates/espresso/hp.x.yml'
 - !include 'templates/espresso/matdyn.x.yml'
 - !include 'templates/espresso/neb.x.yml'
 - !include 'templates/espresso/ph.x.yml'
 - !include 'templates/espresso/pp.x.yml'
 - !include 'templates/espresso/projwfc.x.yml'
 - !include 'templates/espresso/pw.x.yml'
+- !include 'templates/espresso/pw4gww.x.yml'
 - !include 'templates/espresso/q2r.x.yml'
+- !include 'templates/espresso/simple.x.yml'
+- !include 'templates/espresso/simple_bse.x.yml'
+- !include 'templates/espresso/simple_ip.x.yml'
 # jupyterLab
 - !include 'templates/jupyterLab/jupyter.yml'
 # nwchem