mirror of
https://github.com/CHN-beta/nixos.git
synced 2024-10-24 19:18:47 +08:00
57 lines
1.9 KiB
Diff
57 lines
1.9 KiB
Diff
|
diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/main.F /home/chn/Desktop/vasp/src/main.F
|
||
|
--- a/src/main.F 1970-01-01 08:00:01.000000000 +0800
|
||
|
+++ b/src/main.F 2024-04-14 11:09:56.920197043 +0800
|
||
|
@@ -965,7 +965,7 @@
|
||
|
! init all chains (INCAR reader)
|
||
|
!-----------------------------------------------------------------------
|
||
|
LCHAIN = IMAGES > 0 .AND. .NOT.AFQMC_SET % ACTIVE
|
||
|
- IF (LCHAIN) CALL chain_init( T_INFO, IO)
|
||
|
+ CALL chain_init( T_INFO, IO)
|
||
|
!-----------------------------------------------------------------------
|
||
|
!xml finish copying parameters from INCAR to xml file
|
||
|
! no INCAR reading from here
|
||
|
@@ -3623,7 +3623,7 @@
|
||
|
ENDIF
|
||
|
|
||
|
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
|
||
|
- LATT_CUR%A,LATT_CUR%B,IO%IU6)
|
||
|
+ TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
|
||
|
|
||
|
CALL PARALLEL_TEMPERING(NSTEP,T_INFO%NIONS,DYN%POSION,DYN%VEL,TOTEN,TIFOR,DYN%TEBEG,DYN%TEEND, &
|
||
|
LATT_CUR%A,LATT_CUR%B,IO%IU6)
|
||
|
diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/makefile /home/chn/Desktop/vasp/src/makefile
|
||
|
--- a/src/makefile 1970-01-01 08:00:01.000000000 +0800
|
||
|
+++ b/src/makefile 2024-04-14 11:12:29.534219679 +0800
|
||
|
@@ -14,7 +14,7 @@
|
||
|
OFLAG=$(OFLAG_2)
|
||
|
OFLAG_IN=$(OFLAG)
|
||
|
|
||
|
-LIB=lib parser
|
||
|
+LIB=lib parser pyamff_fortran
|
||
|
LLIB=-Llib -ldmy -Lparser -lparser
|
||
|
|
||
|
SRCDIR=../../src
|
||
|
@@ -146,7 +146,7 @@
|
||
|
$(MAKE) -C $@ -j1
|
||
|
# $(MAKE) -C $@
|
||
|
|
||
|
-dependencies: sources
|
||
|
+dependencies: sources libs
|
||
|
$(MAKE) depend
|
||
|
|
||
|
depend: $(F90SRC)
|
||
|
diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/.objects /home/chn/Desktop/vasp/src/.objects
|
||
|
--- a/src/.objects 1970-01-01 08:00:01.000000000 +0800
|
||
|
+++ b/src/.objects 2024-04-14 11:10:56.879417040 +0800
|
||
|
@@ -122,6 +122,10 @@
|
||
|
dos.o \
|
||
|
elf.o \
|
||
|
hamil_rot.o \
|
||
|
+ bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
|
||
|
+ fire.o lanczos.o neb.o qm.o \
|
||
|
+ pyamff_fortran/*.o ml_pyamff.o \
|
||
|
+ opt.o \
|
||
|
chain.o \
|
||
|
dyna.o \
|
||
|
fileio.o \
|