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add rscan #190

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add rscan #190

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8 changes: 8 additions & 0 deletions ChangeLog
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,14 @@
-Name
-changes

--------------
Aug 01, 2023
Name: Boqin Zhang
Changes: (exchangeCorrelation.c, xc/mgga/, md.c)
1. Add rscan metaGGA functional
2. Remove vdWDFflag and mGGAflag. Replaced by ixc[2], ixc[3]
3. Fix the bug in calculating minimum distance in md.c

--------------
Jul 10, 2023
Name: Boqin Zhang
Expand Down
4 changes: 2 additions & 2 deletions doc/.LaTeX/System.tex
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Expand Up @@ -329,13 +329,13 @@
Choice of exchange-correlation functional. Options are \texttt{LDA\_PW} (Perdew-Wang LDA), \texttt{LDA\_PZ} (Purdew-Zunger LDA),
\texttt{GGA\_PBE} (PBE GGA), \texttt{GGA\_RPBE} (revised PBE GGA), and \texttt{GGA\_PBEsol} (PBE GGA revised for solids),
\texttt{PBE0}, \texttt{HF} (Hartree-Fock), \texttt{HSE},
\texttt{vdWDF1} (van der Waals Density Functional developed by Dion et al.), \texttt{vdWDF2} (vdW Density Functional modified by Lee et al), and \texttt{SCAN} (SCAN metaGGA), and \texttt{R2SCAN} (r2SCAN metaGGA).
\texttt{vdWDF1} (van der Waals Density Functional developed by Dion et al.), \texttt{vdWDF2} (vdW Density Functional modified by Lee et al), \texttt{SCAN} (SCAN metaGGA), \texttt{RSCAN} (rSCAN metaGGA), and \texttt{R2SCAN} (r2SCAN metaGGA).
\end{block}

\begin{block}{Remark}
For spin-polarized calculation (\hyperlink{SPIN_TYP}{\texttt{SPIN\_TYP}} = 1), \texttt{LDA\_PZ} is not available.

Currently SCAN and R2SCAN does not support nonlinear core correction pseudopotential.
Currently SCAN, RSCAN and R2SCAN does not support nonlinear core correction pseudopotential.
\end{block}

\end{frame}
Expand Down
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2 changes: 1 addition & 1 deletion src/electronicGroundState.c
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Expand Up @@ -123,7 +123,7 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) {
if (pSPARC->d3Flag == 1) {
fprintf(output_fp,"DFT-D3 correction :%18.10E (Ha)\n", pSPARC->d3Energy[0]);
}
if (pSPARC->vdWDFFlag != 0) {
if (pSPARC->ixc[3] != 0) {
fprintf(output_fp,"vdWDF energy :%18.10E (Ha)\n", pSPARC->vdWDFenergy);
}
fclose(output_fp);
Expand Down
2 changes: 1 addition & 1 deletion src/energy.c
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Expand Up @@ -90,7 +90,7 @@ void Calculate_Free_Energy(SPARC_OBJ *pSPARC, double *electronDens)
E2 *= 0.5 * pSPARC->dV;
E3 *= pSPARC->dV;

if (pSPARC->mGGAflag == 1) {
if (pSPARC->ixc[2]) {
double Emgga;
if (pSPARC->spin_typ == 0)
VectorDotProduct(pSPARC->KineticTauPhiDomain, pSPARC->vxcMGGA3, pSPARC->Nd_d, &Emgga, pSPARC->dmcomm_phi);
Expand Down
22 changes: 20 additions & 2 deletions src/exchangeCorrelation.c
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Expand Up @@ -24,6 +24,7 @@
#include "vdWDFnonlinearCorre.h"
#include "mGGAtauTransferTauVxc.h"
#include "mGGAscan.h"
#include "mGGArscan.h"
#include "mGGAr2scan.h"

/**
Expand Down Expand Up @@ -99,6 +100,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC)
case 4:
scanx(DMnd, rho, sigma, tau, ex, vx, v2x, v3x);
break;
case 5:
rscanx(DMnd, rho, sigma, tau, ex, vx, v2x, v3x);
break;
case 6:
r2scanx(DMnd, rho, sigma, tau, ex, vx, v2x, v3x);
break;
Expand Down Expand Up @@ -131,6 +135,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC)
case 4:
scanc(DMnd, rho, sigma, tau, ec, vc, v2c, v3c);
break;
case 5:
rscanc(DMnd, rho, sigma, tau, ec, vc, v2c, v3c);
break;
case 6:
r2scanc(DMnd, rho, sigma, tau, ec, vc, v2c, v3c);
break;
Expand Down Expand Up @@ -175,7 +182,7 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC)
}
}

if (pSPARC->ixc[3])
if (pSPARC->ixc[3] != 0)
Calculate_nonLinearCorr_E_V_vdWDF(pSPARC, rho);

if (pSPARC->isgradient) {
Expand Down Expand Up @@ -255,6 +262,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC)
case 4:
scanx_spin(DMnd, rho, sigma, tau, ex, vx, v2x, v3x);
break;
case 5:
rscanx_spin(DMnd, rho, sigma, tau, ex, vx, v2x, v3x);
break;
case 6:
r2scanx_spin(DMnd, rho, sigma, tau, ex, vx, v2x, v3x);
break;
Expand Down Expand Up @@ -287,6 +297,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC)
case 4:
scanc_spin(DMnd, rho, sigma, tau, ec, vc, v2c, v3c);
break;
case 5:
rscanc_spin(DMnd, rho, sigma, tau, ec, vc, v2c, v3c);
break;
case 6:
r2scanc_spin(DMnd, rho, sigma, tau, ec, vc, v2c, v3c);
break;
Expand Down Expand Up @@ -398,7 +411,12 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC)
pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0;
pSPARC->xcoption[0] = 0; pSPARC->xcoption[1] = 0;
}
else if (strcmpi(pSPARC->XC, "R2SCAN") == 0) {
else if (strcmpi(pSPARC->XC, "RSCAN") == 0) {
pSPARC->ixc[0] = 5; pSPARC->ixc[1] = 5;
pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0;
pSPARC->xcoption[0] = 0; pSPARC->xcoption[1] = 0;
}
else {
pSPARC->ixc[0] = 6; pSPARC->ixc[1] = 6;
pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0;
pSPARC->xcoption[0] = 0; pSPARC->xcoption[1] = 0;
Expand Down
4 changes: 2 additions & 2 deletions src/finalization.c
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Expand Up @@ -313,10 +313,10 @@ void Free_SPARC(SPARC_OBJ *pSPARC) {
if (pSPARC->d3Flag == 1) {
free_D3_coefficients(pSPARC); // this function is moved from electronicGroundState.c
}
if (pSPARC->vdWDFFlag != 0){
if (pSPARC->ixc[3] != 0){
vdWDF_free(pSPARC);
}
if(pSPARC->mGGAflag == 1) {
if(pSPARC->ixc[2] == 1) {
free_MGGA(pSPARC);
}

Expand Down
4 changes: 2 additions & 2 deletions src/hamiltonianVecRoutines.c
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Expand Up @@ -90,7 +90,7 @@ void Hamiltonian_vectors_mult(
}

// adding metaGGA term
if(pSPARC->mGGAflag == 1 && pSPARC->countPotentialCalculate > 1) {
if(pSPARC->ixc[2] && pSPARC->countPotentialCalculate > 1) {

int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0;
int sg = pSPARC->spin_start_indx + spin;
Expand Down Expand Up @@ -192,7 +192,7 @@ void Hamiltonian_vectors_mult_kpt(
#endif

// adding metaGGA term
if(pSPARC->mGGAflag == 1 && pSPARC->countPotentialCalculate > 1) {
if(pSPARC->ixc[2] && pSPARC->countPotentialCalculate > 1) {

int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0;
int sg = pSPARC->spin_start_indx + spin;
Expand Down
2 changes: 0 additions & 2 deletions src/include/isddft.h
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Expand Up @@ -764,7 +764,6 @@ typedef struct _SPARC_OBJ{
double d3Sigma[9]; // stress of cell caused by d3

// vdW-DF1 and vdW-DF2
int vdWDFFlag;
int vdWDFnrpoints;
int vdWDFnqs;
double *vdWDFecLinear;
Expand Down Expand Up @@ -805,7 +804,6 @@ typedef struct _SPARC_OBJ{
int countPotentialCalculate; // for helping output variables in 1st step, to be deleted in the future

/* metaGGA functionals (SCAN) */
int mGGAflag;
double *KineticTauPhiDomain;
double *vxcMGGA1; // d(n\epsilon)/dn, in dmcomm_phi
double *vxcMGGA2; // d(n\epsilon)/d|grad n|, in dmcomm_phi
Expand Down
39 changes: 18 additions & 21 deletions src/initialization.c
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Expand Up @@ -337,13 +337,13 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) {
}

// initialize vdW-DF
if (pSPARC->vdWDFFlag != 0) {
if (pSPARC->ixc[3] != 0) {
vdWDF_initial_read_kernel(pSPARC); // read kernel function and 2nd derivative of spline functions
// printf("rank %d, d2 of kernel function vdWDFd2Phidk2[2][4]=%.9e\n", rank, pSPARC->vdWDFd2Phidk2[2][4]); // to verify it
}

// initialize metaGGA
if(pSPARC->mGGAflag == 1) {
if(pSPARC->ixc[2]) {
initialize_MGGA(pSPARC);
}

Expand Down Expand Up @@ -1246,21 +1246,11 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
pSPARC->NLCC_flag = NLCC_flag;

// check if exchange-correlation functional is metaGGA
pSPARC->mGGAflag = 0;
if ((strcmpi(pSPARC->XC, "SCAN") == 0) || (strcmpi(pSPARC->XC, "R2SCAN") == 0)) { // it can be expand, such as adding r2SCAN
if (pSPARC->ixc[2]) { // it can be expand, such as adding r2SCAN
if (pSPARC->NLCC_flag) {
if (!rank) printf("\nERROR: currently SCAN and R2SCAN functional does not support applying NLCC pseudopotential!\n");
if (!rank) printf("\nERROR: currently SCAN, RSCAN and R2SCAN functional does not support applying NLCC pseudopotential!\n");
exit(EXIT_FAILURE);
}
pSPARC->mGGAflag = 1;
}
// check if exchange-correlation functional is vdW-DF1 or vdW-DF2
pSPARC->vdWDFFlag = 0;
if (strcmpi(pSPARC->XC,"vdWDF1") == 0) {
pSPARC->vdWDFFlag = 1;
}
if (strcmpi(pSPARC->XC,"vdWDF2") == 0) {
pSPARC->vdWDFFlag = 2;
}

// initialize energy values
Expand Down Expand Up @@ -2220,7 +2210,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
&& fabs(pSPARC->k3[0]) < TEMP_TOL
&& pSPARC->SOC_Flag == 0);

if (pSPARC->vdWDFFlag != 0){
if (pSPARC->ixc[3] != 0){
if ((pSPARC->BCx)||(pSPARC->BCy)||(pSPARC->BCz)) {
if (rank == 0)
printf(RED "ERROR: vdW-DF does not support Dirichlet boundary condition!\n" RESET);
Expand All @@ -2229,7 +2219,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
}

#if !defined(USE_MKL) && !defined(USE_FFTW)
if (pSPARC->vdWDFFlag != 0){
if (pSPARC->ixc[3] != 0){
if (rank == 0)
printf(RED "ERROR: To use vdW-DF, please turn on MKL or FFTW in makefile!\n"
"Or you can stop using vdW-DF by setting other exchange-correlation functionals.\n" RESET);
Expand All @@ -2242,7 +2232,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
}
#endif // #if !defined(USE_MKL) && !defined(USE_FFTW)

if (pSPARC->mGGAflag == 1) {
if (pSPARC->ixc[2]) {
// if (pSPARC->spin_typ != 0) {
// if (rank == 0)
// printf(RED "ERROR: currently SCAN does not support spin polarization!\n" RESET);
Expand Down Expand Up @@ -2336,7 +2326,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {

// constraints on SOC
if (pSPARC->SOC_Flag == 1) {
if (pSPARC->usefock || pSPARC->mGGAflag || pSPARC->SQFlag) {
if (pSPARC->usefock || pSPARC->ixc[2] || pSPARC->SQFlag) {
if (rank == 0)
printf(RED "ERROR: Hybrid functional, SCAN and SQ are not supported in this version of spin-orbit coupling implementation.\n" RESET);
exit(EXIT_FAILURE);
Expand All @@ -2349,7 +2339,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
}

if (pSPARC->CyclixFlag == 1) {
if (pSPARC->usefock || pSPARC->SQFlag || pSPARC->mGGAflag) {
if (pSPARC->usefock || pSPARC->SQFlag || pSPARC->ixc[2]) {
if (rank == 0)
printf(RED "ERROR: Hybrid functional, SQ, SCAN are not supported in this version of Cyclix implementation.\n" RESET);
exit(EXIT_FAILURE);
Expand Down Expand Up @@ -2379,7 +2369,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
exit(EXIT_FAILURE);
}

if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->mGGAflag) {
if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->ixc[2]) {
if (!rank)
printf(RED "ERROR: Hybrid functional, spin-orbit coupling, and SCAN are not supported in this version of SQ implementation." RESET);
exit(EXIT_FAILURE);
Expand Down Expand Up @@ -3177,7 +3167,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
}

fprintf(output_fp,"***************************************************************************\n");
fprintf(output_fp,"* SPARC (version Jul 10, 2023) *\n");
fprintf(output_fp,"* SPARC (version Aug 01, 2023) *\n");
fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n");
fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n");
fprintf(output_fp,"* Start time: %s *\n",c_time_str);
Expand Down Expand Up @@ -3980,6 +3970,8 @@ Exchange Correlation

Meta-GGA: "nom" none imeta=0
"scan" SCAN-Meta-GGA imeta=1
"rscan" rSCAN-Meta-GGA imeta=1
"r2scan" r2SCAN-Meta-GGA imeta=1

van der Waals "nov" none ivdw=0
"vdw1" vdW-DF1 ivdw=1
Expand Down Expand Up @@ -4052,6 +4044,11 @@ void xc_decomposition(SPARC_OBJ *pSPARC)
pSPARC->ixc[0] = 4; pSPARC->ixc[1] = 4;
pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0;
pSPARC->isgradient = 1;
} else if (strcmpi(pSPARC->XC, "RSCAN") == 0) {
xc = -493494;
pSPARC->ixc[0] = 5; pSPARC->ixc[1] = 5;
pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0;
pSPARC->isgradient = 1;
} else if (strcmpi(pSPARC->XC, "R2SCAN") == 0) {
xc = -497498;
pSPARC->ixc[0] = 6; pSPARC->ixc[1] = 6;
Expand Down
3 changes: 2 additions & 1 deletion src/makefile
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Expand Up @@ -89,8 +89,9 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o
xc/vdW/vdWDF/vdWDFinitialization.o xc/vdW/vdWDF/vdWDFfinalization.o \
xc/vdW/vdWDF/vdWDFnonlinearCorre.o xc/vdW/vdWDF/vdWDFreadKernel.o \
xc/vdW/vdWDF/vdWDFstress.o xc/vdW/vdWDF/vdWDFparallelization.o \
xc/mgga/mGGAscan.o xc/mgga/mGGAr2scan.o xc/mgga/mGGAhamiltonianTerm.o xc/mgga/mGGAstress.o \
xc/mgga/mGGAscan.o xc/mgga/mGGArscan.o xc/mgga/mGGAr2scan.o xc/mgga/mGGAhamiltonianTerm.o \
xc/mgga/mGGAinitialization.o xc/mgga/mGGAfinalization.o xc/mgga/mGGAtauTransferTauVxc.o \
xc/mgga/mGGAstress.o \
xc/exx/exactExchange.o xc/exx/exactExchangeKpt.o xc/exx/exactExchangeInitialization.o \
xc/exx/exactExchangeFinalization.o xc/exx/exactExchangeStress.o \
xc/exx/exactExchangePressure.o xc/exx/exactExchangeEnergyDensity.o \
Expand Down
29 changes: 22 additions & 7 deletions src/md.c
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Expand Up @@ -1900,9 +1900,21 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma
fprintf(output_md," %18.10E\n",maxvel[atm]);
#endif
fprintf(output_md,":MIND:\n");
int Nintr = pSPARC->Ntypes * (pSPARC->Ntypes + 1) / 2;
for(atm = 0; atm < Nintr; atm++)
fprintf(output_md," %18.10E\n",mindis[atm]);
char elemType1[8], elemType2[8];
int typeIndex, typeIndex2, pairIndex;
for (typeIndex = 0; typeIndex < pSPARC->Ntypes; typeIndex++) {
find_element(elemType1, &pSPARC->atomType[L_ATMTYPE*typeIndex]);
fprintf(output_md,"%s - %s: %18.10E\n", elemType1, elemType1, mindis[typeIndex]);
}
pairIndex = 0;
for(typeIndex = 0; typeIndex < pSPARC->Ntypes - 1; typeIndex++) {
find_element(elemType1, &pSPARC->atomType[L_ATMTYPE*typeIndex]);
for (typeIndex2 = typeIndex + 1; typeIndex2 < pSPARC->Ntypes; typeIndex2++) {
find_element(elemType2, &pSPARC->atomType[L_ATMTYPE*typeIndex2]);
fprintf(output_md,"%s - %s: %18.10E\n", elemType1, elemType2, mindis[pairIndex + pSPARC->Ntypes]);
pairIndex++;
}
}
}
}

Expand Down Expand Up @@ -1978,7 +1990,7 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) {

// Average and minimum distance
//*avgdis = pow((pSPARC->range_x * pSPARC->range_y * pSPARC->range_z)/pSPARC->n_atom,1/3.0);
int atm2, ityp2, cc2;
int atm2, ityp2, cc2, pairIndex;
cc = 0;
for(ityp = 0; ityp < pSPARC->Ntypes; ityp++){
mindis[ityp] = 1000000000.0;
Expand All @@ -1992,17 +2004,20 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) {
cc += pSPARC->nAtomv[ityp];
}
cc = 0;
pairIndex = pSPARC->Ntypes;
for(ityp = 0; ityp < pSPARC->Ntypes - 1; ityp++){
cc2 = pSPARC->nAtomv[ityp] + cc;
for(ityp2 = ityp + 1; ityp2 < pSPARC->Ntypes; ityp2++){
mindis[pSPARC->Ntypes - 1 + ityp * (pSPARC->Ntypes - 1) + ityp2 - ityp] = 1000000000.0;
// mindis[pSPARC->Ntypes - 1 + ityp*(pSPARC->Ntypes-1 + pSPARC->Ntypes-1-(ityp - 1))/2 + ityp2 - ityp] = 1000000000.0;
mindis[pairIndex] = 1000000000.0;
for(atm = 0; atm < pSPARC->nAtomv[ityp]; atm++){
for(atm2 = 0; atm2 < pSPARC->nAtomv[ityp2]; atm2++){
temp = fabs(sqrt(pow(pSPARC->atom_pos[3 * (atm + cc)] - pSPARC->atom_pos[3 * (atm2 + cc2)],2.0) + pow(pSPARC->atom_pos[3 * (atm + cc) + 1] - pSPARC->atom_pos[3 * (atm2 + cc2) + 1],2.0) + pow(pSPARC->atom_pos[3 * (atm + cc) + 2] - pSPARC->atom_pos[3 * (atm2 + cc2) + 2],2.0) ));
if(temp < mindis[pSPARC->Ntypes - 1 + ityp * (pSPARC->Ntypes - 1) + ityp2 - ityp])
mindis[pSPARC->Ntypes - 1 + ityp * (pSPARC->Ntypes - 1) + ityp2 - ityp] = temp;
if(temp < mindis[pairIndex])
mindis[pairIndex] = temp;
}
}
pairIndex++;
cc2 += pSPARC->nAtomv[ityp2];
}
cc += pSPARC->nAtomv[ityp];
Expand Down
4 changes: 2 additions & 2 deletions src/pressure.c
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Expand Up @@ -61,7 +61,7 @@ void Calculate_electronic_pressure(SPARC_OBJ *pSPARC) {

// find exchange-correlation component of pressure
Calculate_XC_pressure(pSPARC);
if ((pSPARC->mGGAflag == 1) && (pSPARC->countPotentialCalculate > 1)) { // metaGGA pressure is related to wavefunction psi directly; it needs to be computed outside of function Calculate_XC_pressure
if (pSPARC->ixc[2] && (pSPARC->countPotentialCalculate > 1)) { // metaGGA pressure is related to wavefunction psi directly; it needs to be computed outside of function Calculate_XC_pressure
if (pSPARC->isGammaPoint) {
Calculate_XC_stress_mGGA_psi_term(pSPARC); // the function is in file mgga/mgga.c
}
Expand Down Expand Up @@ -204,7 +204,7 @@ void Calculate_XC_pressure(SPARC_OBJ *pSPARC) {
// if (!rank) printf("XC pressure after d3 %9.6E\n", pSPARC->pres_xc);
}

if (pSPARC->vdWDFFlag != 0) { // either vdW_DF1 or vdW_DF2, compute the contribution of nonlinear correlation of vdWDF on stress/pressure
if (pSPARC->ixc[3] != 0) { // either vdW_DF1 or vdW_DF2, compute the contribution of nonlinear correlation of vdWDF on stress/pressure
Calculate_XC_stress_vdWDF(pSPARC); // the function is in file vdW/vdWDF/vdWDF.c
}

Expand Down
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