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udpate ucell cell-relax
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13 files changed

+307
-287
lines changed

13 files changed

+307
-287
lines changed

‎source/Makefile.Objects‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -187,6 +187,7 @@ OBJS_CELL=atom_pseudo.o\
187187
klist.o\
188188
cell_index.o\
189189
check_atomic_stru.o\
190+
update_cell.o\
190191

191192
OBJS_DEEPKS=LCAO_deepks.o\
192193
deepks_fgamma.o\

‎source/module_cell/CMakeLists.txt‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -23,6 +23,7 @@ add_library(
2323
parallel_kpoints.cpp
2424
cell_index.cpp
2525
check_atomic_stru.cpp
26+
update_cell.cpp
2627
)
2728

2829
if(ENABLE_COVERAGE)

‎source/module_cell/test/CMakeLists.txt‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -103,7 +103,7 @@ add_test(NAME cell_parallel_kpoints_test
103103
AddTest(
104104
TARGET cell_unitcell_test
105105
LIBS parameter ${math_libs} base device cell_info symmetry
106-
SOURCES unitcell_test.cpp ../../module_io/output.cpp ../../module_elecstate/cal_ux.cpp
106+
SOURCES unitcell_test.cpp ../../module_io/output.cpp ../../module_elecstate/cal_ux.cpp ../update_cell.cpp
107107

108108
)
109109

‎source/module_cell/test/support/mock_unitcell.cpp‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -64,7 +64,6 @@ void UnitCell::print_stru_file(const std::string& fn,
6464
const int& iproc) const {}
6565
void UnitCell::check_dtau() {}
6666
void UnitCell::setup_cell_after_vc(std::ofstream& log) {}
67-
void UnitCell::remake_cell() {}
6867
void UnitCell::cal_nwfc(std::ofstream& log) {}
6968
void UnitCell::cal_meshx() {}
7069
void UnitCell::cal_natomwfc(std::ofstream& log) {}

‎source/module_cell/test/unitcell_test.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -3,14 +3,14 @@
33
#define private public
44
#include "module_parameter/parameter.h"
55
#undef private
6-
#include "module_cell/unitcell.h"
76
#include "module_elecstate/cal_ux.h"
87
#include "module_elecstate/read_pseudo.h"
98

109
#include "memory"
1110
#include "module_base/global_variable.h"
1211
#include "module_base/mathzone.h"
1312
#include "prepare_unitcell.h"
13+
#include "module_cell/update_cell.h"
1414
#include <streambuf>
1515
#include <valarray>
1616
#include <vector>
@@ -346,7 +346,7 @@ TEST_F(UcellTest, RemakeCell)
346346
ucell->latvec.e32 = 0.00;
347347
ucell->latvec.e33 = 10.0;
348348
ucell->latName = latname_in[i];
349-
ucell->remake_cell();
349+
remake_cell(ucell->lat);
350350
if (latname_in[i] == "sc")
351351
{
352352
double celldm
@@ -591,7 +591,7 @@ TEST_F(UcellDeathTest, RemakeCellWarnings)
591591
ucell->latvec.e33 = 10.0;
592592
ucell->latName = latname_in[i];
593593
testing::internal::CaptureStdout();
594-
EXPECT_EXIT(ucell->remake_cell(), ::testing::ExitedWithCode(1), "");
594+
EXPECT_EXIT(remake_cell(ucell->lat), ::testing::ExitedWithCode(1), "");
595595
std::string output = testing::internal::GetCapturedStdout();
596596
if (latname_in[i] == "none")
597597
{

‎source/module_cell/unitcell.cpp‎

Lines changed: 0 additions & 276 deletions
Original file line numberDiff line numberDiff line change
@@ -1020,282 +1020,6 @@ void UnitCell::setup(const std::string& latname_in,
10201020
return;
10211021
}
10221022

1023-
void UnitCell::remake_cell() {
1024-
ModuleBase::TITLE("UnitCell", "rmake_cell");
1025-
1026-
// The idea is as follows: for each type of lattice, first calculate
1027-
// from current latvec the lattice parameters, then use the parameters
1028-
// to reconstruct latvec
1029-
1030-
if (latName == "none") {
1031-
ModuleBase::WARNING_QUIT(
1032-
"UnitCell",
1033-
"to use fixed_ibrav, latname must be provided");
1034-
} else if (latName == "sc") // ibrav = 1
1035-
{
1036-
double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1037-
+ pow(latvec.e13, 2));
1038-
1039-
latvec.Zero();
1040-
latvec.e11 = latvec.e22 = latvec.e33 = celldm;
1041-
} else if (latName == "fcc") // ibrav = 2
1042-
{
1043-
double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1044-
+ pow(latvec.e13, 2))
1045-
/ std::sqrt(2.0);
1046-
1047-
latvec.e11 = -celldm;
1048-
latvec.e12 = 0.0;
1049-
latvec.e13 = celldm;
1050-
latvec.e21 = 0.0;
1051-
latvec.e22 = celldm;
1052-
latvec.e23 = celldm;
1053-
latvec.e31 = -celldm;
1054-
latvec.e32 = celldm;
1055-
latvec.e33 = 0.0;
1056-
} else if (latName == "bcc") // ibrav = 3
1057-
{
1058-
double celldm = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1059-
+ pow(latvec.e13, 2))
1060-
/ std::sqrt(3.0);
1061-
1062-
latvec.e11 = celldm;
1063-
latvec.e12 = celldm;
1064-
latvec.e13 = celldm;
1065-
latvec.e21 = -celldm;
1066-
latvec.e22 = celldm;
1067-
latvec.e23 = celldm;
1068-
latvec.e31 = -celldm;
1069-
latvec.e32 = -celldm;
1070-
latvec.e33 = celldm;
1071-
} else if (latName == "hexagonal") // ibrav = 4
1072-
{
1073-
double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1074-
+ pow(latvec.e13, 2));
1075-
double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2)
1076-
+ pow(latvec.e33, 2));
1077-
double e22 = sqrt(3.0) / 2.0;
1078-
1079-
latvec.e11 = celldm1;
1080-
latvec.e12 = 0.0;
1081-
latvec.e13 = 0.0;
1082-
latvec.e21 = -0.5 * celldm1;
1083-
latvec.e22 = celldm1 * e22;
1084-
latvec.e23 = 0.0;
1085-
latvec.e31 = 0.0;
1086-
latvec.e32 = 0.0;
1087-
latvec.e33 = celldm3;
1088-
} else if (latName == "trigonal") // ibrav = 5
1089-
{
1090-
double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1091-
+ pow(latvec.e13, 2));
1092-
double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2)
1093-
+ pow(latvec.e23, 2));
1094-
double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22
1095-
+ latvec.e13 * latvec.e23);
1096-
double cos12 = celldm12 / celldm1 / celldm2;
1097-
1098-
if (cos12 <= -0.5 || cos12 >= 1.0) {
1099-
ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!");
1100-
}
1101-
double t1 = sqrt(1.0 + 2.0 * cos12);
1102-
double t2 = sqrt(1.0 - cos12);
1103-
1104-
double e11 = celldm1 * t2 / sqrt(2.0);
1105-
double e12 = -celldm1 * t2 / sqrt(6.0);
1106-
double e13 = celldm1 * t1 / sqrt(3.0);
1107-
double e22 = celldm1 * sqrt(2.0) * t2 / sqrt(3.0);
1108-
1109-
latvec.e11 = e11;
1110-
latvec.e12 = e12;
1111-
latvec.e13 = e13;
1112-
latvec.e21 = 0.0;
1113-
latvec.e22 = e22;
1114-
latvec.e23 = e13;
1115-
latvec.e31 = -e11;
1116-
latvec.e32 = e12;
1117-
latvec.e33 = e13;
1118-
} else if (latName == "st") // ibrav = 6
1119-
{
1120-
double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1121-
+ pow(latvec.e13, 2));
1122-
double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2)
1123-
+ pow(latvec.e33, 2));
1124-
latvec.e11 = celldm1;
1125-
latvec.e12 = 0.0;
1126-
latvec.e13 = 0.0;
1127-
latvec.e21 = 0.0;
1128-
latvec.e22 = celldm1;
1129-
latvec.e23 = 0.0;
1130-
latvec.e31 = 0.0;
1131-
latvec.e32 = 0.0;
1132-
latvec.e33 = celldm3;
1133-
} else if (latName == "bct") // ibrav = 7
1134-
{
1135-
double celldm1 = std::abs(latvec.e11);
1136-
double celldm2 = std::abs(latvec.e13);
1137-
1138-
latvec.e11 = celldm1;
1139-
latvec.e12 = -celldm1;
1140-
latvec.e13 = celldm2;
1141-
latvec.e21 = celldm1;
1142-
latvec.e22 = celldm1;
1143-
latvec.e23 = celldm2;
1144-
latvec.e31 = -celldm1;
1145-
latvec.e32 = -celldm1;
1146-
latvec.e33 = celldm2;
1147-
} else if (latName == "so") // ibrav = 8
1148-
{
1149-
double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1150-
+ pow(latvec.e13, 2));
1151-
double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2)
1152-
+ pow(latvec.e23, 2));
1153-
double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2)
1154-
+ pow(latvec.e33, 2));
1155-
1156-
latvec.e11 = celldm1;
1157-
latvec.e12 = 0.0;
1158-
latvec.e13 = 0.0;
1159-
latvec.e21 = 0.0;
1160-
latvec.e22 = celldm2;
1161-
latvec.e23 = 0.0;
1162-
latvec.e31 = 0.0;
1163-
latvec.e32 = 0.0;
1164-
latvec.e33 = celldm3;
1165-
} else if (latName == "baco") // ibrav = 9
1166-
{
1167-
double celldm1 = std::abs(latvec.e11);
1168-
double celldm2 = std::abs(latvec.e22);
1169-
double celldm3 = std::abs(latvec.e33);
1170-
1171-
latvec.e11 = celldm1;
1172-
latvec.e12 = celldm2;
1173-
latvec.e13 = 0.0;
1174-
latvec.e21 = -celldm1;
1175-
latvec.e22 = celldm2;
1176-
latvec.e23 = 0.0;
1177-
latvec.e31 = 0.0;
1178-
latvec.e32 = 0.0;
1179-
latvec.e33 = celldm3;
1180-
} else if (latName == "fco") // ibrav = 10
1181-
{
1182-
double celldm1 = std::abs(latvec.e11);
1183-
double celldm2 = std::abs(latvec.e22);
1184-
double celldm3 = std::abs(latvec.e33);
1185-
1186-
latvec.e11 = celldm1;
1187-
latvec.e12 = 0.0;
1188-
latvec.e13 = celldm3;
1189-
latvec.e21 = celldm1;
1190-
latvec.e22 = celldm2;
1191-
latvec.e23 = 0.0;
1192-
latvec.e31 = 0.0;
1193-
latvec.e32 = celldm2;
1194-
latvec.e33 = celldm3;
1195-
} else if (latName == "bco") // ibrav = 11
1196-
{
1197-
double celldm1 = std::abs(latvec.e11);
1198-
double celldm2 = std::abs(latvec.e12);
1199-
double celldm3 = std::abs(latvec.e13);
1200-
1201-
latvec.e11 = celldm1;
1202-
latvec.e12 = celldm2;
1203-
latvec.e13 = celldm3;
1204-
latvec.e21 = -celldm1;
1205-
latvec.e22 = celldm2;
1206-
latvec.e23 = celldm3;
1207-
latvec.e31 = -celldm1;
1208-
latvec.e32 = -celldm2;
1209-
latvec.e33 = celldm3;
1210-
} else if (latName == "sm") // ibrav = 12
1211-
{
1212-
double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1213-
+ pow(latvec.e13, 2));
1214-
double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2)
1215-
+ pow(latvec.e23, 2));
1216-
double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2)
1217-
+ pow(latvec.e33, 2));
1218-
double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22
1219-
+ latvec.e13 * latvec.e23);
1220-
double cos12 = celldm12 / celldm1 / celldm2;
1221-
1222-
double e21 = celldm2 * cos12;
1223-
double e22 = celldm2 * std::sqrt(1.0 - cos12 * cos12);
1224-
1225-
latvec.e11 = celldm1;
1226-
latvec.e12 = 0.0;
1227-
latvec.e13 = 0.0;
1228-
latvec.e21 = e21;
1229-
latvec.e22 = e22;
1230-
latvec.e23 = 0.0;
1231-
latvec.e31 = 0.0;
1232-
latvec.e32 = 0.0;
1233-
latvec.e33 = celldm3;
1234-
} else if (latName == "bacm") // ibrav = 13
1235-
{
1236-
double celldm1 = std::abs(latvec.e11);
1237-
double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2)
1238-
+ pow(latvec.e23, 2));
1239-
double celldm3 = std::abs(latvec.e13);
1240-
1241-
double cos12 = latvec.e21 / celldm2;
1242-
if (cos12 >= 1.0) {
1243-
ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!");
1244-
}
1245-
1246-
double e21 = celldm2 * cos12;
1247-
double e22 = celldm2 * std::sqrt(1.0 - cos12 * cos12);
1248-
1249-
latvec.e11 = celldm1;
1250-
latvec.e12 = 0.0;
1251-
latvec.e13 = -celldm3;
1252-
latvec.e21 = e21;
1253-
latvec.e22 = e22;
1254-
latvec.e23 = 0.0;
1255-
latvec.e31 = celldm1;
1256-
latvec.e32 = 0.0;
1257-
latvec.e33 = celldm3;
1258-
} else if (latName == "triclinic") // ibrav = 14
1259-
{
1260-
double celldm1 = std::sqrt(pow(latvec.e11, 2) + pow(latvec.e12, 2)
1261-
+ pow(latvec.e13, 2));
1262-
double celldm2 = std::sqrt(pow(latvec.e21, 2) + pow(latvec.e22, 2)
1263-
+ pow(latvec.e23, 2));
1264-
double celldm3 = std::sqrt(pow(latvec.e31, 2) + pow(latvec.e32, 2)
1265-
+ pow(latvec.e33, 2));
1266-
double celldm12 = (latvec.e11 * latvec.e21 + latvec.e12 * latvec.e22
1267-
+ latvec.e13 * latvec.e23);
1268-
double cos12 = celldm12 / celldm1 / celldm2;
1269-
double celldm13 = (latvec.e11 * latvec.e31 + latvec.e12 * latvec.e32
1270-
+ latvec.e13 * latvec.e33);
1271-
double cos13 = celldm13 / celldm1 / celldm3;
1272-
double celldm23 = (latvec.e21 * latvec.e31 + latvec.e22 * latvec.e32
1273-
+ latvec.e23 * latvec.e33);
1274-
double cos23 = celldm23 / celldm2 / celldm3;
1275-
1276-
double sin12 = std::sqrt(1.0 - cos12 * cos12);
1277-
if (cos12 >= 1.0) {
1278-
ModuleBase::WARNING_QUIT("unitcell", "wrong cos12!");
1279-
}
1280-
1281-
latvec.e11 = celldm1;
1282-
latvec.e12 = 0.0;
1283-
latvec.e13 = 0.0;
1284-
latvec.e21 = celldm2 * cos12;
1285-
latvec.e22 = celldm2 * sin12;
1286-
latvec.e23 = 0.0;
1287-
latvec.e31 = celldm3 * cos13;
1288-
latvec.e32 = celldm3 * (cos23 - cos13 * cos12) / sin12;
1289-
double term = 1.0 + 2.0 * cos12 * cos13 * cos23 - cos12 * cos12
1290-
- cos13 * cos13 - cos23 * cos23;
1291-
term = sqrt(term) / sin12;
1292-
latvec.e33 = celldm3 * term;
1293-
} else {
1294-
std::cout << "latname is : " << latName << std::endl;
1295-
ModuleBase::WARNING_QUIT("UnitCell::read_atom_species",
1296-
"latname not supported!");
1297-
}
1298-
}
12991023

13001024
void UnitCell::compare_atom_labels(std::string label1, std::string label2) {
13011025
if (label1

‎source/module_cell/unitcell.h‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -281,7 +281,6 @@ class UnitCell {
281281

282282
// for constrained vc-relaxation where type of lattice
283283
// is fixed, adjust the lattice vectors
284-
void remake_cell();
285284

286285
//================================================================
287286
// cal_natomwfc : calculate total number of atomic wavefunctions

‎source/module_cell/unitcell_data.h‎

Lines changed: 6 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,6 @@
1+
#ifndef UNITCELL_DATA_H
2+
#define UNITCELL_DATA_H
3+
14
#include "module_base/intarray.h"
25
#include "module_base/matrix3.h"
36
/// @brief info of lattice
@@ -59,4 +62,6 @@ struct Statistics
5962
delete[] iwt2iat;
6063
delete[] iwt2iw;
6164
}
62-
};
65+
};
66+
67+
#endif

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