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Jul 17, 2025
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Add target pressure for cell relaxation #249

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8 changes: 8 additions & 0 deletions ChangeLog
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Expand Up @@ -2,6 +2,14 @@
-Date
-Name
-changes
--------------
July 17, 2025
Name: Sayan Bhowmik
Changes: src/include/isddft.h, src/initialization.c, src/readfiles.c, src/relax.c,
tests/Al_pr_relax_comp, tests/Al_pr_relax_tens, tests/SPARC_testing_script.py,
tests/README.md, doc/.LaTeX/Introduction.tex, doc/.LaTeX/Optimization.tex,doc/Manual.pdf
1. Added target pressure for cell relaxation.

--------------
June 17, 2025
Name: Tian Tian
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4 changes: 2 additions & 2 deletions doc/.LaTeX/Introduction.tex
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Expand Up @@ -53,7 +53,7 @@
\item \textbf{Tian Tian}: Socket communication layer, code testing, Python API
\item \textbf{Lucas R Timmerman\footnotemark[2]}: Socket communication layer, code testing, Python API
\end{itemize}
\end{itemize}
\end{itemize}
\footnotetext[1]{co-advised with Andrew J. Medford}
\footnotetext[2]{co-advised with Phanish Suryanarayana}
\end{frame}
Expand Down Expand Up @@ -378,7 +378,7 @@
\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}} $\vert$
\hyperlink{RELAX_NITER}{\texttt{RELAX\_NITER}} $\vert$
\hyperlink{TOL_RELAX}{\texttt{TOL\_RELAX}} $\vert$
\hyperlink{TOL_RELAX_CELL}{\texttt{TOL\_RELAX\_CELL}} $\vert$
\hyperlink{TOL_RELAX_CELL}{\texttt{TOL\_RELAX\_CELL}} $\vert$ \hyperlink{RELAX_PRESSURE}{\texttt{RELAX\_PRESSURE}} $\vert$
\hyperlink{RELAX_MAXDILAT}{\texttt{RELAX\_MAXDILAT}} $\vert$
\hyperlink{NLCG_SIGMA}{\texttt{NLCG\_SIGMA}} $\vert$
\hyperlink{L_HISTORY}{\texttt{L\_HISTORY}} $\vert$
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32 changes: 32 additions & 0 deletions doc/.LaTeX/Optimization.tex
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Expand Up @@ -185,6 +185,38 @@
\end{frame}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{frame}[allowframebreaks]{\texttt{RELAX\_PRESSURE}} \label{RELAX_PRESSURE}
\vspace*{-12pt}
\begin{columns}
\column{0.4\linewidth}
\begin{block}{Type}
Double
\end{block}

\begin{block}{Default}
0.0
\end{block}

\column{0.4\linewidth}
\begin{block}{Unit}
GPa
\end{block}

\begin{block}{Example}
\texttt{RELAX\_PRESSURE}: 4.53
\end{block}
\end{columns}

\begin{block}{Description}
Specifies the target outer pressure for cell volume relaxation - \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}}: 2 or \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}}: 3.
\end{block}

%\begin{block}{Remark}
%\end{block}

\end{frame}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{frame}[allowframebreaks]{\texttt{RELAX\_MAXDILAT}} \label{RELAX_MAXDILAT}
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2 changes: 2 additions & 0 deletions src/include/isddft.h
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Expand Up @@ -857,6 +857,7 @@ typedef struct _SPARC_OBJ{
double qmass; // mass parameter
double amu2au; // conversion factor for atomic mass unit -> atomic unit of mass
double fs2atu; // conversion factor for femto second -> atomic unit of time (Jiffy)
double relaxPrTarget; // Target pressure for cell relaxation in GPa
// NPT
int NPTscaleVecs[3]; // which lattice vector can be rescaled?
int NPTconstraintFlag; // confinement on side length of cell. none: no length confinement (default); 1: a:b keeps unchanged; 2: a:c keeps unchanged;
Expand Down Expand Up @@ -1349,6 +1350,7 @@ typedef struct _SPARC_INPUT_OBJ{
int L_history;
int L_autoscale;
int L_lineopt;
double relaxPrTarget; // Target pressure for cell relaxation in GPa

/* Stress options*/
int Calc_stress;
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16 changes: 12 additions & 4 deletions src/initialization.c
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Expand Up @@ -55,8 +55,7 @@
#define min(x,y) ((x)<(y)?(x):(y))
#define max(x,y) ((x)>(y)?(x):(y))

#define N_MEMBR 209
// #define N_MEMBR 208
#define N_MEMBR 210


/**
Expand Down Expand Up @@ -856,6 +855,7 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) {
/* Default cell relaxation parameters*/
pSPARC_Input->max_dilatation = 1.06; // maximum lattice dilatation
pSPARC_Input->TOL_RELAX_CELL = 1e-2; // in GPa (all periodic)
pSPARC_Input->relaxPrTarget = 0; // Default relaxation pressure in 0 GPa

/* Default band structure calculation parameters */
pSPARC_Input->BandStructFlag = 0;
Expand Down Expand Up @@ -1575,6 +1575,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
pSPARC->OFDFT_lambda = pSPARC_Input->OFDFT_lambda;
pSPARC->twist = pSPARC_Input->twist;
pSPARC->is_hubbard = pSPARC_Input->is_hubbard; // DFT+U
pSPARC->relaxPrTarget = pSPARC_Input->relaxPrTarget; // Target pressure for cell relaxation

// char type values
strncpy(pSPARC->MDMeth , pSPARC_Input->MDMeth,sizeof(pSPARC->MDMeth));
Expand Down Expand Up @@ -1704,7 +1705,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
if (pSPARC->BandStructFlag == 1) {
pSPARC->MAXIT_SCF = 1;
pSPARC->MINIT_SCF = 1;
if (pSPARC->is_hubbard) pSPARC->MAXIT_SCF = 50;
// if (pSPARC->is_hubbard) pSPARC->MAXIT_SCF = 50; // need to work on hubbard band
pSPARC->PrintElecDensFlag = 0;
pSPARC->PrintEigenFlag = 1;
}
Expand Down Expand Up @@ -3856,6 +3857,10 @@ void write_output_init(SPARC_OBJ *pSPARC) {
}
}

if (pSPARC->RelaxFlag > 1) {
fprintf(output_fp,"RELAX_PRESSURE: %.15g\n",pSPARC->relaxPrTarget);
}

fprintf(output_fp,"CALC_STRESS: %d\n",pSPARC->Calc_stress);
if(pSPARC->Calc_stress == 0)
fprintf(output_fp,"CALC_PRES: %d\n",pSPARC->Calc_pres);
Expand Down Expand Up @@ -4355,6 +4360,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) {
MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE,
MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE,
MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE,
MPI_DOUBLE,
MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR,
MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR};
int blens[N_MEMBR] = {3, 3, 7, /* int array */
Expand Down Expand Up @@ -4397,7 +4403,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) {
1, 1, 1, 1, 1,
1, 1, 1, 1, 1,
1, 1, 1, 1, 1,
1, /* double */
1, 1, /* double */
32, 32, 32, L_STRING, L_STRING, /* char */
L_STRING, L_STRING, L_STRING, L_STRING, L_STRING};

Expand Down Expand Up @@ -4611,6 +4617,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) {
MPI_Get_address(&sparc_input_tmp.xi_3_SOAP, addr + i++);
MPI_Get_address(&sparc_input_tmp.F_tol_SOAP, addr + i++);
MPI_Get_address(&sparc_input_tmp.F_rel_scale, addr + i++);

MPI_Get_address(&sparc_input_tmp.relaxPrTarget, addr + i++);


// char type
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3 changes: 3 additions & 0 deletions src/readfiles.c
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Expand Up @@ -1014,6 +1014,9 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) {
fscanf(input_fp, "%*[^\n]\n");
} else if(strcmpi(str,"HUBBARD_FLAG:") == 0) {
fscanf(input_fp,"%d",&pSPARC_Input->is_hubbard);
} else if (strcmpi(str,"RELAX_PRESSURE:") == 0) {
fscanf(input_fp,"%lf",&pSPARC_Input->relaxPrTarget); // input in GPa
fscanf(input_fp, "%*[^\n]\n");
} else {
printf("\nCannot recognize input variable identifier: \"%s\"\n",str);
exit(EXIT_FAILURE);
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7 changes: 5 additions & 2 deletions src/relax.c
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Expand Up @@ -1071,8 +1071,11 @@ double volrelax_constraint(SPARC_OBJ *pSPARC, double vol)
// free memory
free(stress_lc);

// return max pressure stress
return max_P_stress;
// return max pressure stress - target relaxation pressure
#ifdef DEBUG
if (rank == 0) printf("\n\n CELL_RELAX residual = %6.6f\n\n",-max_P_stress - pSPARC->relaxPrTarget);
#endif
return (-max_P_stress - pSPARC->relaxPrTarget);
}


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30 changes: 30 additions & 0 deletions tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.inpt
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@@ -0,0 +1,30 @@

LATVEC_SCALE: 1 1 1
LATVEC:
7.628635126863900 0.000000000000000 0.000000000000000
0.000000000000000 7.628635126863900 0.000000000000000
0.000000000000000 0.000000000000000 7.628635126863900
BC: P P P


EXCHANGE_CORRELATION: GGA_PBE


MESH_SPACING: 0.3

KPOINT_GRID: 4 4 4

RELAX_FLAG: 2
RELAX_PRESSURE: 1.0517108455E+01
PRECOND_KERKER_THRESH: 0.0
MIXING_PARAMETER: 1.0
TOL_SCF: 1e-5

TOL_RELAX_CELL: 1e-4

CALC_STRESS: 1
PRINT_ATOMS: 1
PRINT_VELS: 0
PRINT_FORCES: 1
PRINT_EIGEN: 0
PRINT_DENSITY: 0
22 changes: 22 additions & 0 deletions tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.ion
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@@ -0,0 +1,22 @@
#=========================
# format of ion file
#=========================
# ATOM_TYPE: <atom type name>
# N_TYPE_ATOM: <num of atoms of this type>
# COORD:
# <xcoord> <ycoord> <zcoord>
# ...
# RELAX:
# <xrelax> <yrelax> <zrelax>
# ...

ATOM_TYPE: Al # atom type
ATOMIC_MASS: 26.981539 # atomic mass (amu)
PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential file
N_TYPE_ATOM: 4 # number of atoms of this type

COORD_FRAC: # fractional coordinates (in lattice vector basis)
0 0 0
0.500000000000000 0 0.500000000000000
0 0.500000000000000 0.500000000000000
0.500000000000000 0.500000000000000 0
77 changes: 77 additions & 0 deletions tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refgeopt
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:RELAXSTEP: 1
:CELL: 7.1968255914E+00 7.1968255914E+00 7.1968255914E+00
:VOLUME: 3.7275453360E+02
:LATVEC:
7.6286351269E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.6286351269E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.6286351269E+00
:STRESS:
-2.1455556480E+01 -2.5012302310E-05 -2.0250002617E-05
-2.5012302310E-05 -2.1455590725E+01 7.7442436596E-06
-2.0250002617E-05 7.7442436596E-06 -2.1455551991E+01
:RELAXSTEP: 2
:CELL: 8.0863532345E+00 8.0863532345E+00 8.0863532345E+00
:VOLUME: 5.2875943009E+02
:LATVEC:
7.6286351269E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.6286351269E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.6286351269E+00
:STRESS:
9.1186946090E+00 -1.8705453624E-05 -1.4033139065E-05
-1.8705453624E-05 9.1186987621E+00 -3.2639891749E-05
-1.4033139065E-05 -3.2639891749E-05 9.1186981710E+00
:RELAXSTEP: 3
:CELL: 7.5394538008E+00 7.5394538008E+00 7.5394538008E+00
:VOLUME: 4.2856791386E+02
:LATVEC:
7.6286351269E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.6286351269E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.6286351269E+00
:STRESS:
-3.3977303781E+00 5.3945778297E-06 3.2084911502E-06
5.3945778297E-06 -3.3977299811E+00 7.2015337552E-06
3.2084911502E-06 7.2015337552E-06 -3.3977280236E+00
:RELAXSTEP: 4
:CELL: 7.4081432839E+00 7.4081432839E+00 7.4081432839E+00
:VOLUME: 4.0656325138E+02
:LATVEC:
7.6286351269E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.6286351269E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.6286351269E+00
:STRESS:
-9.1044396494E+00 8.1259479995E-06 4.4663897619E-06
8.1259479995E-06 -9.1044381201E+00 1.0004538242E-05
4.4663897619E-06 1.0004538242E-05 -9.1044348809E+00
:RELAXSTEP: 5
:CELL: 7.3787258213E+00 7.3787258213E+00 7.3787258213E+00
:VOLUME: 4.0173911581E+02
:LATVEC:
7.6286351269E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.6286351269E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.6286351269E+00
:STRESS:
-1.0581149639E+01 7.8938299860E-06 4.7159635730E-06
7.8938299860E-06 -1.0581146660E+01 1.0579580687E-05
4.7159635730E-06 1.0579580687E-05 -1.0581144395E+01
:RELAXSTEP: 6
:CELL: 7.3800063989E+00 7.3800063989E+00 7.3800063989E+00
:VOLUME: 4.0194831753E+02
:LATVEC:
7.6286351269E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.6286351269E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.6286351269E+00
:STRESS:
-1.0515280592E+01 -8.8112912882E-07 -4.7978309086E-07
-8.8112912882E-07 -1.0515280628E+01 -1.0793483512E-06
-4.7978309086E-07 -1.0793483512E-06 -1.0515281000E+01
:RELAXSTEP: 7
:CELL: 7.3799708702E+00 7.3799708702E+00 7.3799708702E+00
:VOLUME: 4.0194251241E+02
:LATVEC:
7.6286351269E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.6286351269E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.6286351269E+00
:STRESS:
-1.0517100151E+01 5.5404930056E-08 2.0096430902E-08
5.5404930056E-08 -1.0517100160E+01 6.3923716335E-08
2.0096430902E-08 6.3923716335E-08 -1.0517100130E+01
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