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Ford-modules part 25

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fabrizio22 2021-03-16 16:22:21 +01:00
parent ef103f35a2
commit db49d874eb
4 changed files with 210 additions and 210 deletions
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2
Modules/becmod.f90
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@ -8,7 +8,7 @@
!----------------------------------------------------------------------------
MODULE becmod
!---------------------------------------------------------------------------
!! \(\texttt{becmod}\) contains \(\langle\text{beta}|\text{psi}\rangle\) - used
!! This module contains \(\langle\text{beta}|\text{psi}\rangle\) - used
!! in \(\texttt{h_psi}\), \(\texttt{s_psi}\) and many other places.
!! \(\texttt{calbec}\) is an interface calculating \(\text{betapsi}(i,j) =
!! \langle \text{beta}(i)|\text{psi}(j)\rangle \) (the sum is over \(\text{npw}\)

4
Modules/becmod_gpu.f90
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@ -11,6 +11,8 @@
#define DIMS4D(my_array) lbound(my_array,1):ubound(my_array,1),lbound(my_array,2):ubound(my_array,2),lbound(my_array,3):ubound(my_array,3),lbound(my_array,4):ubound(my_array,4)
!=----------------------------------------------------------------------------=!
MODULE becmod_gpum
!! Routines for the device-host cuda memory management of \(\texttt{becmod}\)-
!! related quantities.
!=----------------------------------------------------------------------------=!
#if defined(__CUDA)
USE cudafor
@ -64,7 +66,7 @@
!
SUBROUTINE using_becp_r(intento, debug_info)
!
! intento is used to specify what the variable will be used for :
! intento is used to specify what the variable will be used for :
! 0 -> in , the variable needs to be synchronized but won't be changed
! 1 -> inout , the variable needs to be synchronized AND will be changed
! 2 -> out , NO NEED to synchronize the variable, everything will be overwritten

1
Modules/becmod_subs_gpu.f90
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@ -8,6 +8,7 @@
!----------------------------------------------------------------------------
!
MODULE becmod_subs_gpum
!! GPU version of the \(\texttt{becmod}\)-routines.
! NOTA BENE : THE SUBROUTINES IN THIS FILE ARE ONLY PARTIALLY TESTED!

413
Modules/input_parameters.f90
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@ -1031,124 +1031,120 @@ MODULE input_parameters
CHARACTER(len=80) :: ion_dynamics = 'none'
! set how ions should be moved
!! set how ions should be moved
CHARACTER(len=80) :: ion_dynamics_allowed(10)
!! allowed options for ion\_dynamics.
DATA ion_dynamics_allowed / 'none', 'sd', 'cg', 'langevin', &
'damp', 'verlet', 'bfgs', 'beeman',&
'langevin-smc', 'ipi' /
REAL(DP) :: ion_radius(nsx) = 0.5_DP
! pseudo-atomic radius of the i-th atomic species (CP only)
! for Ewald summation: typical values range between 0.5 and 2.0
!! pseudo-atomic radius of the i-th atomic species (CP only).
!! For Ewald summation: typical values range between 0.5 and 2.0
INTEGER :: iesr = 1
! perform Ewald summation on iesr*iesr*iesr cells - CP only
!! perform Ewald summation on \(\text{iesr}^3\) cells - CP only
REAL(DP) :: ion_damping = 0.2_DP
! meaningful only if " ion_dynamics = 'damp' "
! damping frequency times delta t, optimal values could be
! calculated with the formula
! sqrt(0.5*log((E1-E2)/(E2-E3)))
! where E1 E2 E3 are successive values of the DFT total energy
! in a ionic steepest descent simulation
!! meaningful only if ion\_dynamics='damp'. Damping frequency times
!! delta t, optimal values could be calculated with the formula:
!! \( \sqrt(0.5\cdot\log{(E1-E2)/(E2-E3)}) \)
!! where \(E1\ E2\ E3\) are successive values of the DFT total energy
!! in a ionic steepest descent simulation.
CHARACTER(len=80) :: ion_positions = 'default'
! ion_positions = 'default'* | 'from_input'
! 'default' restart the simulation with atomic positions read
! from the restart file
! 'from_input' restart the simulation with atomic positions read
! from standard input ( see the card 'ATOMIC_POSITIONS' )
!! allowed options:
!! -'default' restart the simulation with atomic positions read
!! from the restart file;
!! -'from_input' restart the simulation with atomic positions read
!! from standard input (see the card 'ATOMIC_POSITIONS').
CHARACTER(len=80) :: ion_velocities = 'default'
! ion_velocities = 'zero' | 'default'* | 'random' | 'from_input'
! 'default' restart the simulation with atomic velocities read
! from the restart file
! 'random' start the simulation with random atomic velocities
! 'from_input' restart the simulation with atomic velocities read
! from standard input (see the card 'ATOMIC_VELOCITIES' )
! 'zero' restart the simulation with atomic velocities set to zero
!! allowed options:
!! -'default' restart the simulation with atomic velocities read
!! from the restart file;
!! -'random' start the simulation with random atomic velocities;
!! -'from_input' restart the simulation with atomic velocities read
!! from standard input (see the card 'ATOMIC_VELOCITIES');
!! -'zero' restart the simulation with atomic velocities set to zero.
CHARACTER(len=80) :: ion_temperature = 'not_controlled'
! ion_temperature = 'nose' | 'not_controlled'* | 'rescaling' |
! 'berendsen' | 'andersen' | 'rescale-v' | 'rescale-T' | 'reduce-T'
!
! 'nose' control ionic temperature using Nose thermostat
! see parameters "fnosep" and "tempw"
! 'rescaling' control ionic temperature via velocity rescaling
! see parameters "tempw" and "tolp"
! 'rescale-v' control ionic temperature via velocity rescaling
! see parameters "tempw" and "nraise"
! 'rescale-T' control ionic temperature via velocity rescaling
! see parameter "delta_t"
! 'reduce-T' reduce ionic temperature
! see parameters "nraise", delta_t"
! 'berendsen' control ionic temperature using "soft" velocity
! rescaling - see parameters "tempw" and "nraise"
! 'andersen' control ionic temperature using Andersen thermostat
! see parameters "tempw" and "nraise"
! 'not_controlled' ionic temperature is not controlled
!! allowed options:
!! -'nose' control ionic temperature using Nose thermostat,
!! see parameters "fnosep" and "tempw";
!! -'rescaling' control ionic temperature via velocity rescaling,
!! see parameters "tempw" and "tolp";
!! -'rescale-v' control ionic temperature via velocity rescaling,
!! see parameters "tempw" and "nraise";
!! -'rescale-T' control ionic temperature via velocity rescaling,
!! see parameter "delta_t";
!! -'reduce-T' reduce ionic temperature, see parameters "nraise", delta_t";
!! -'berendsen' control ionic temperature using "soft" velocity
!! rescaling, see parameters "tempw" and "nraise";
!! -'andersen' control ionic temperature using Andersen thermostat,
!! see parameters "tempw" and "nraise";
!! -'not_controlled' ionic temperature is not controlled.
REAL(DP) :: tempw = 300.0_DP
! meaningful only with "ion_temperature /= 'not_controlled' "
! value of the ionic temperature (in Kelvin) forced
! by the temperature control
!! meaningful only when ion\_temperature different from 'not\_controlled'.
!! Value of the ionic temperature (in Kelvin) forced by the temperature control.
INTEGER, PARAMETER :: nhclm = 4
!! max length for the chain; it can be easily increased
!! since the restart file should be able to handle it,
!! perhaps better to align \(\text{nhclm}\) by 4.
REAL(DP) :: fnosep( nhclm ) = 50.0_DP
! meaningful only with "ion_temperature = 'nose' "
! oscillation frequency of the nose thermostat (in terahertz)
! nhclm is the max length for the chain; it can be easily increased
! since the restart file should be able to handle it
! perhaps better to align nhclm by 4
!! meaningful only with ion\_temperature='nose'. Oscillation frequency of
!! the nose thermostat (in terahertz).
INTEGER :: nhpcl = 0
! non-zero only with "ion_temperature = 'nose' "
! this defines the length of the Nose-Hoover chain
!! non-zero only with ion\_temperature = 'nose'.
!! This defines the length of the Nose-Hoover chain.
INTEGER :: nhptyp = 0
! this parameter set the nose hoover thermostat to more than one
!! this parameter set the nose hoover thermostat to more than one
INTEGER :: nhgrp(nsx)=0
! this is the array to assign thermostats to atomic types
! allows to use various thermostat setups
!! this is the array to assign thermostats to atomic types.
!! Allows to use various thermostat setups.
INTEGER :: ndega = 0
! this is the parameter to control active degrees of freedom
! used for temperature control and the Nose-Hoover chains
!! this is the parameter to control active degrees of freedom.
!! Used for temperature control and the Nose-Hoover chains.
REAL(DP) :: tolp = 50.0_DP
! meaningful only with "ion_temperature = 'rescaling' "
! tolerance (in Kelvin) of the rescaling. When ionic temperature
! differs from "tempw" more than "tolp" apply rescaling.
!! meaningful only with ion\_temperature='rescaling'.
!! Tolerance (in Kelvin) of the rescaling. When ionic temperature
!! differs from "tempw" more than "tolp" apply rescaling.
REAL(DP) :: fnhscl(nsx)=-1.0_DP
! this is to scale the target energy, in case there are constraints
! the dimension is the same as nhgrp, meaning that atomic type
! i with a group nhgrp(i) is scaled by fnhscl(i)
!! this is to scale the target energy, in case there are constraints
!! the dimension is the same as \(\text{nhgrp}\), meaning that atomic
!! type \(i\) with a group \(\text{nhgrp}(i)\) is scaled by \(\text{fnhscl}(i)\)
LOGICAL :: tranp(nsx) = .false.
! tranp(i) control the randomization of the i-th atomic specie
! .TRUE. randomize ionic positions ( see "amprp" )
! .FALSE. do nothing
!! \(\text{tranp}(i)\) controls the randomization of the i-th atomic specie:
!! -TRUE randomize ionic positions ( see "amprp" );
!! -FALSE do nothing.
REAL(DP) :: amprp(nsx) = 0.0_DP
! amprp(i) meaningful only if "tranp(i) = .TRUE.", amplitude of the
! randomization ( allowed values: 0.0 - 1.0 ) for the i-th atomic specie.
! Add to the positions a random displacements vector ( in bohr radius )
! defined as: amprp( i ) * ( X, Y, Z )
! where X, Y, Z are pseudo random number in the interval [ -0.5 , 0.5 ]
!! \(\text{amprp}(i)\) meaningful only if \(\text{tranp}(i)=\text{TRUE}\), amplitude
!! of the randomization (allowed values: 0.0 - 1.0) for the i-th atomic specie.
!! Add to the positions a random displacements vector (in Bohr radius) defined as:
!! \(\text{amprp}(i)\cdot (X,Y,Z)\), where X, Y, Z are pseudo random number in the interval
!! \([-0.5, 0.5]\).
REAL(DP) :: greasp = 0.0_DP
! same as "grease", for ionic damped dynamics
! NOT used in FPMD
!! same as "grease", for ionic damped dynamics.
!! NOT used in FPMD
INTEGER :: ion_nstepe = 1
! number of electronic steps for each ionic step
!! number of electronic steps for each ionic step
INTEGER :: ion_maxstep = 1000
! maximum number of step in ionic minimization
!! maximum number of step in ionic minimization
REAL(DP) :: upscale = 100.0_DP
! Max reduction allowed in scf threshold during optimization
!! Max reduction allowed in scf threshold during optimization
CHARACTER(len=80) :: pot_extrapolation = 'default', &
wfc_extrapolation = 'default'
@ -1162,9 +1158,9 @@ MODULE input_parameters
!
REAL(DP) :: delta_t = 1.0_DP
!! used to change temperature in PWscf
INTEGER :: nraise = 1
!! used to change temperature in PWscf
!
! ... variables added for new BFGS algorithm
!
@ -1194,86 +1190,83 @@ MODULE input_parameters
!=----------------------------------------------------------------------------=!
!
CHARACTER(len=80) :: cell_parameters = 'default'
! cell_parameters = 'default'* | 'from_input'
! 'default' restart the simulation with cell parameters read
! from the restart file or "celldm" if
! "restart = 'from_scratch'"
! 'from_input' restart the simulation with cell parameters
! from standard input ( see the card 'CELL_PARAMETERS' )
!! allowed options:
!! -'default' restart the simulation with cell parameters read
!! from the restart file or "celldm" if restart='from_scratch';
!! -'from_input' restart the simulation with cell parameters
!! from standard input (see the card 'CELL_PARAMETERS').
CHARACTER(len=80) :: cell_dynamics = 'none'
! set how the cell should be moved
!! set how the cell should be moved
CHARACTER(len=80) :: cell_dynamics_allowed(8)
DATA cell_dynamics_allowed / 'sd', 'pr', 'none', 'w', 'damp-pr', &
'damp-w', 'bfgs', 'ipi' /
CHARACTER(len=80) :: cell_velocities = 'default'
! cell_velocities = 'zero' | 'default'*
! 'zero' restart setting cell velocitiy to zero
! 'default' restart using cell velocity of the previous run
!! allowed options:
!! -'zero' restart setting cell velocitiy to zero;
!! -'default' restart using cell velocity of the previous run
REAL(DP) :: press = 0.0_DP
! external pressure (in GPa, remember 1 kbar = 10^8 Pa)
!! external pressure (in GPa, remember \(1\text{kbar}=10^8\text{Pa}\))
REAL(DP) :: wmass = 0.0_DP
! effective cell mass in the Parrinello-Rahman Lagrangian (in atomic units)
! of the order of magnitude of the total atomic mass
! (sum of the mass of the atoms) within the simulation cell.
! if you do not specify this parameters, the code will compute
! its value based on some physical consideration
!! effective cell mass in the Parrinello-Rahman Lagrangian (in atomic units).
!! Of the order of magnitude of the total atomic mass
!! (sum of the mass of the atoms) within the simulation cell.
!! If you do not specify this parameters, the code will compute
!! its value based on some physical consideration.
CHARACTER(len=80) :: cell_temperature = 'not_controlled'
! cell_temperature = 'nose' | 'not_controlled'* | 'rescaling'
! 'nose' control cell temperature using Nose thermostat
! see parameters "fnoseh" and "temph"
! 'rescaling' control cell temperature via velocities rescaling
! 'not_controlled' cell temperature is not controlled
! NOT used in FPMD
!! Allowed options:
!! -'nose' control cell temperature using Nose thermostat,
!! see parameters "fnoseh" and "temph";
!! -'rescaling' control cell temperature via velocities rescaling;
!! -'not_controlled' cell temperature is not controlled.
!! NOT used in FPMD
REAL(DP) :: temph = 0.0_DP
! meaningful only with "cell_temperature /= 'not_controlled' "
! value of the cell temperature (in Kelvin) forced
! by the temperature control
!! meaningful only with cell\_temperature different from 'not_controlled'.
!! Value of the cell temperature (in Kelvin) forced by the temperature control.
REAL(DP) :: fnoseh = 1.0_DP
! meaningful only with "cell_temperature = 'nose' "
! oscillation frequency of the nose thermostat (in terahertz)
!! meaningful only with cell\_temperature = 'nose'.
!! Oscillation frequency of the nose thermostat (in terahertz)
REAL(DP) :: greash = 0.0_DP
! same as "grease", for cell damped dynamics
!! same as "grease", for cell damped dynamics
CHARACTER(len=80) :: cell_dofree = 'all'
! cell_dofree = 'all'* | 'volume' | 'x' | 'y' | 'z' | 'xy' | 'xz' | 'yz' | 'xyz'
! select which of the cell parameters should be moved
! 'all' all axis and angles are propagated (default)
! 'volume' the cell is simply rescaled, without changing the shape
! 'x' only the "x" axis is moved
! 'y' only the "y" axis is moved
! 'z' only the "z" axis is moved
! 'xy' only the "x" and "y" axis are moved, angles are unchanged
! 'xz' only the "x" and "z" axis are moved, angles are unchanged
! 'yz' only the "y" and "z" axis are moved, angles are unchanged
! 'xyz' "x", "y" and "z" axis are moved, angles are unchanged
!! selects which of the cell parameters should be moved. Allowed options:
!! -'all': all axis and angles are propagated (default);
!! -'volume': the cell is simply rescaled, without changing the shape;
!! -'x': only the "x" axis is moved;
!! -'y': only the "y" axis is moved;
!! -'z': only the "z" axis is moved;
!! -'xy': only the "x" and "y" axis are moved, angles are unchanged;
!! -'xz': only the "x" and "z" axis are moved, angles are unchanged;
!! -'yz': only the "y" and "z" axis are moved, angles are unchanged;
!! -'xyz': "x", "y" and "z" axis are moved, angles are unchanged.
REAL(DP) :: cell_factor = 0.0_DP
! NOT used in FPMD
!! NOT used in FPMD
INTEGER :: cell_nstepe = 1
! number of electronic steps for each cell step
!! number of electronic steps for each cell step
REAL(DP) :: cell_damping = 0.1_DP
! meaningful only if " cell_dynamics = 'damp' "
! damping frequency times delta t, optimal values could be
! calculated with the formula
! sqrt(0.5*log((E1-E2)/(E2-E3)))
! where E1 E2 E3 are successive values of the DFT total energy
! in a ionic steepest descent simulation
!! meaningful only if cell\_dynamics='damp'.
!! Damping frequency times delta t, optimal values could be
!! calculated with the formula:
!! \( \sqrt(0.5\cdot\log{(E1-E2)/(E2-E3))}\),
!! where E1 E2 E3 are successive values of the DFT total energy
!! in a ionic steepest descent simulation.
REAL(DP) :: press_conv_thr = 0.5_DP
LOGICAL :: treinit_gvecs = .FALSE.
! if true all the quantities related to fft g vectors are updated at
! step of variable cell structural optimization
!! if TRUE all the quantities related to fft g vectors are updated at
!! step of variable cell structural optimization
NAMELIST / cell / cell_parameters, cell_dynamics, cell_velocities, &
press, wmass, cell_temperature, temph, fnoseh, &
@ -1374,20 +1367,22 @@ MODULE input_parameters
! WANNIER_NEW Namelist Input Parameters
!=----------------------------------------------------------------------------=!
LOGICAL :: &
plot_wannier = .false.,&
! if .TRUE. wannier number plot_wan_num is plotted
use_energy_int = .false., &
! if .TRUE. energy interval is used to generate wannier
print_wannier_coeff = .false.
! if .TRUE.
INTEGER, PARAMETER :: nwanx = 50 ! max number of wannier functions
INTEGER :: &
nwan, &! number of wannier functions
plot_wan_num = 0, &! number of wannier for plotting
plot_wan_spin = 1 ! spin of wannier for plotting
REAL(DP) :: &
constrain_pot(nwanx,2) ! constrained potential for wannier
LOGICAL :: plot_wannier = .false.
!! if TRUE wannier number plot_wan\_num is plotted
LOGICAL :: use_energy_int = .false.
!! if TRUE energy interval is used to generate wannier
LOGICAL :: print_wannier_coeff = .false.
! if .TRUE.
INTEGER, PARAMETER :: nwanx = 50
!! max number of wannier functions
INTEGER :: nwan
!! number of wannier functions
INTEGER :: plot_wan_num = 0
!! number of wannier for plotting
INTEGER :: plot_wan_spin = 1
!! spin of wannier for plotting
REAL(DP) :: constrain_pot(nwanx,2)
!! constrained potential for wannier
NAMELIST / wannier_ac / plot_wannier, use_energy_int, nwan, &
plot_wan_num, plot_wan_spin, constrain_pot, print_wannier_coeff
@ -1399,73 +1394,71 @@ MODULE input_parameters
!=----------------------------------------------------------------------------=!
!
REAL(DP) :: fcp_mu = 0.0_DP
! target Fermi energy (in eV)
!! target Fermi energy (in eV)
CHARACTER(LEN=16) :: fcp_dynamics = 'none'
! 'none': Not specified
! 'lm': Line-Minimization
! 'newton': Newton-Raphson algorithm (with DIIS)
! 'bfgs': BFGS algorithm (coupling with ions)
! 'damp': Damped dynamics (quick-min Verlet)
! 'verlet': Verlet dynamics
! 'velocity-verlet': Velocity-Verlet dynamics
!! available options:
!! -'none': Not specified;
!! -'lm': Line-Minimization;
!! -'newton': Newton-Raphson algorithm (with DIIS);
!! -'bfgs': BFGS algorithm (coupling with ions);
!! -'damp': Damped dynamics (quick-min Verlet);
!! -'verlet': Verlet dynamics;
!! -'velocity-verlet': Velocity-Verlet dynamics.
CHARACTER(LEN=16) :: fcp_dynamics_allowed(7)
DATA fcp_dynamics_allowed / 'none', 'lm', 'newton', 'bfgs', &
'damp', 'verlet', 'velocity-verlet' /
REAL(DP) :: fcp_conv_thr = 1.0E-2_DP
! convergence threshold for FCP relaxation (in eV)
!! convergence threshold for FCP relaxation (in eV)
INTEGER :: fcp_ndiis = 4
! size of DIIS for Newton-Raphson algorithm
!! size of DIIS for Newton-Raphson algorithm
REAL(DP) :: fcp_rdiis = 1.0_DP
! step of DIIS for Newton-Raphson algorithm
!! step of DIIS for Newton-Raphson algorithm
REAL(DP) :: fcp_mass = -1.0_DP
! mass for the FCP
!! mass for the FCP
REAL(DP) :: fcp_velocity = 0.0_DP
! initial velocity for the FCP
!! initial velocity for the FCP
CHARACTER(LEN=80) :: fcp_temperature = 'not_controlled'
! fcp_temperature = 'rescaling' | 'rescale-v' | 'rescale-T' | 'reduce-T' |
! 'berendsen' | 'andersen' | 'initial' | 'not_controlled'*
!
! 'rescaling' control FCP's temperature via velocity rescaling
! see parameters "fcp_tempw" and "fcp_tolp"
! 'rescale-v' control FCP's temperature via velocity rescaling
! see parameters "fcp_tempw" and "fcp_nraise"
! 'rescale-T' control FCP's temperature via velocity rescaling
! see parameter "fcp_delta_t"
! 'reduce-T' reduce FCP's temperature
! see parameters "fcp_nraise", "fcp_delta_t"
! 'berendsen' control FCP's temperature using "soft" velocity
! rescaling - see parameters "fcp_tempw" and "fcp_nraise"
! 'andersen' control FCP's temperature using Andersen thermostat
! see parameters "fcp_tempw" and "fcp_nraise"
! 'initial' initialize ion velocities to temperature fcp_tempw
! and leave uncontrolled further on
! 'not_controlled' FCP's temperature is not controlled
!! Allowed options:
!! -'rescaling': control FCP's temperature via velocity rescaling,
!! see parameters "fcp\_tempw" and "fcp\_tolp";
!! -'rescale-v': control FCP's temperature via velocity rescaling,
!! see parameters "fcp\_tempw" and "fcp\_nraise";
!! -'rescale-T': control FCP's temperature via velocity rescaling,
!! see parameter "fcp\_delta\_t";
!! -'reduce-T': reduce FCP's temperature,
!! see parameters "fcp\_nraise", "fcp\_delta\_t";
!! -'berendsen': control FCP's temperature using "soft" velocity
!! rescaling - see parameters "fcp\_tempw" and "fcp\_nraise"
!! -'andersen': control FCP's temperature using Andersen thermostat,
!! see parameters "fcp\_tempw" and "fcp\_nraise";
!! -'initial': initialize ion velocities to temperature fcp\_tempw
!! and leave uncontrolled further on;
!! -'not_controlled': FCP's temperature is not controlled.
REAL(DP) :: fcp_tempw = 300.0_DP
! meaningful only with "fcp_temperature /= 'not_controlled' "
! value of the FCP's temperature (in Kelvin) forced
! by the temperature control
!! meaningful only with fcp\_temperature different from 'not\_controlled'.
!! Value of the FCP's temperature (in Kelvin) forced by the temperature control
REAL(DP) :: fcp_tolp = 100.0_DP
! parameter to control temperature
!! parameter to control temperature
REAL(DP) :: fcp_delta_t = 1.0_DP
! parameter to control temperature
!! parameter to control temperature
INTEGER :: fcp_nraise = 1
! parameter to control temperature
!! parameter to control temperature
LOGICAL :: freeze_all_atoms = .FALSE.
! freeze (or fix) all atoms.
! to perform relaxation or dynamics only with FCP.
!! freeze (or fix) all atoms.
!! To perform relaxation or dynamics only with FCP.
NAMELIST / fcp / fcp_mu, fcp_dynamics, fcp_conv_thr, fcp_ndiis, fcp_rdiis, &
fcp_mass, fcp_velocity, fcp_temperature, &
@ -1487,10 +1480,13 @@ MODULE input_parameters
!
! ATOMIC_SPECIES
!
CHARACTER(len=3) :: atom_label(nsx) = 'XX' ! label of the atomic species being read
CHARACTER(len=80) :: atom_pfile(nsx) = 'YY' ! pseudopotential file name
REAL(DP) :: atom_mass(nsx) = 0.0_DP ! atomic mass of the i-th atomic species
! in atomic mass units: 1 a.m.u. = 1822.9 a.u. = 1.6605 * 10^-27 kg
CHARACTER(len=3) :: atom_label(nsx) = 'XX'
!! label of the atomic species being read
CHARACTER(len=80) :: atom_pfile(nsx) = 'YY'
!! pseudopotential file name
REAL(DP) :: atom_mass(nsx) = 0.0_DP
!! atomic mass of the i-th atomic species in atomic mass units:
!! \(1\text{a.m.u.}=1822.9\text{a.u.}=1.6605\cdot 10^{-27}kg\)
LOGICAL :: taspc = .false.
LOGICAL :: tkpoints = .false.
LOGICAL :: tforces = .false.
@ -1506,26 +1502,29 @@ MODULE input_parameters
!
! ATOMIC_POSITIONS
!
REAL(DP), ALLOCATABLE :: rd_pos(:,:) ! unsorted positions from input
REAL(DP), ALLOCATABLE :: rd_pos(:,:)
!! unsorted positions from input
INTEGER, ALLOCATABLE :: sp_pos(:)
INTEGER, ALLOCATABLE :: rd_if_pos(:,:)
INTEGER, ALLOCATABLE :: na_inp(:)
LOGICAL :: tapos = .false.
LOGICAL :: lsg = .false.
CHARACTER(len=80) :: atomic_positions = 'crystal'
! atomic_positions = 'bohr' | 'angstrom' | 'crystal' | 'alat'
! select the units for the atomic positions being read from stdin
!! atomic\_positions = 'bohr' | 'angstrom' | 'crystal' | 'alat'
!! Select the units for the atomic positions being read from stdin
!
! ION_VELOCITIES
!
REAL(DP), ALLOCATABLE :: rd_vel(:,:) ! unsorted velocities from input
REAL(DP), ALLOCATABLE :: rd_vel(:,:)
!! unsorted velocities from input
INTEGER, ALLOCATABLE :: sp_vel(:)
LOGICAL :: tavel = .false.
!
! ATOMIC_FORCES
!
REAL(DP), ALLOCATABLE :: rd_for(:,:) ! external forces applied to single atoms
REAL(DP), ALLOCATABLE :: rd_for(:,:)
!! external forces applied to single atoms
!
! KPOINTS
@ -1535,17 +1534,15 @@ MODULE input_parameters
REAL(DP), ALLOCATABLE :: xk(:,:), wk(:)
INTEGER :: nkstot = 0, nk1 = 0, nk2 = 0, nk3 = 0, k1 = 0, k2 = 0, k3 = 0
CHARACTER(len=80) :: k_points = 'gamma'
! k_points = 'automatic' | 'crystal' | 'tpiba' | 'gamma'*
! k_points = 'crystal_b' | 'tpiba_b'
! select the k points mesh
! 'automatic' k points mesh is generated automatically
! with Monkhorst-Pack algorithm
! 'crystal' k points mesh is given in stdin in scaled units
! 'tpiba' k points mesh is given in stdin in units of ( 2 PI / alat )
! 'gamma' only gamma point is used ( default in CPMD simulation )
! _b means that a band input is given. The weights is a integer
! number that gives the number of points between the present point
! and the next. The weight of the last point is not used.
!! select the k points mesh. Available options:
!! 'automatic': k points mesh is generated automatically
!! with Monkhorst-Pack algorithm;
!! 'crystal': k points mesh is given in stdin in scaled units;
!! 'tpiba': k points mesh is given in stdin in units of (2PI/alat);
!! 'gamma': only gamma point is used (default in CPMD simulation);
!! 'crystal\_b', 'tpiba\_b': postfix '\_b' means that a band input is given.
!! The weights is a integer number that gives the number of points between
!! the present point and the next. The weight of the last point is not used.
!
! OCCUPATIONS
!
@ -1569,8 +1566,9 @@ MODULE input_parameters
!
! CONSTRAINTS
!
INTEGER :: nc_fields = 4 ! max number of fields that is allowed to
! define a constraint
INTEGER :: nc_fields = 4
!! max number of fields that is allowed to
!! define a constraint
INTEGER :: nconstr_inp = 0
REAL(DP) :: constr_tol_inp = 1.E-6_DP
@ -1585,8 +1583,8 @@ MODULE input_parameters
!
INTEGER, ALLOCATABLE :: iprnks( :, : )
INTEGER :: nprnks( nspinx ) = 0
! logical mask used to specify which kohn sham orbital should be
! written to files 'KS.'
!! logical mask used to specify which kohn sham orbital should be
!! written to files 'KS.'
!
! PLOT_WANNIER
@ -1606,17 +1604,16 @@ MODULE input_parameters
! ----------------------------------------------------------------------
LOGICAL :: xmloutput = .false.
! if .true. PW produce an xml output
!! if TRUE PW produce an xml output
CONTAINS
!
!----------------------------------------------------------------------------
SUBROUTINE reset_input_checks()
!-----------------------------------------------------------------------------
!
! ... This routine sets to .false. flags used to check whether some variables
! ... have been read. If called before reading, allows to read a different
! ... input file without triggering bogus error messages - useful for NEB
!! This routine sets to FALSE flags used to check whether some variables
!! have been read. If called before reading, allows to read a different
!! input file without triggering bogus error messages - useful for NEB.
!
IMPLICIT NONE
!