mirror of
https://github.com/CHN-beta/nixos.git
synced 2024-10-23 06:18:52 +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
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--- a/src/main.F 1970-01-01 08:00:01.000000000 +0800
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+++ b/src/main.F 2024-04-14 11:09:56.920197043 +0800
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@@ -965,7 +965,7 @@
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! init all chains (INCAR reader)
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!-----------------------------------------------------------------------
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LCHAIN = IMAGES > 0 .AND. .NOT.AFQMC_SET % ACTIVE
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- IF (LCHAIN) CALL chain_init( T_INFO, IO)
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+ CALL chain_init( T_INFO, IO)
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!-----------------------------------------------------------------------
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!xml finish copying parameters from INCAR to xml file
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! no INCAR reading from here
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@@ -3623,7 +3623,7 @@
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ENDIF
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CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
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- LATT_CUR%A,LATT_CUR%B,IO%IU6)
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+ TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
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CALL PARALLEL_TEMPERING(NSTEP,T_INFO%NIONS,DYN%POSION,DYN%VEL,TOTEN,TIFOR,DYN%TEBEG,DYN%TEEND, &
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LATT_CUR%A,LATT_CUR%B,IO%IU6)
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diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/makefile /home/chn/Desktop/vasp/src/makefile
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--- a/src/makefile 1970-01-01 08:00:01.000000000 +0800
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+++ b/src/makefile 2024-04-14 11:12:29.534219679 +0800
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@@ -14,7 +14,7 @@
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OFLAG=$(OFLAG_2)
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OFLAG_IN=$(OFLAG)
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-LIB=lib parser
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+LIB=lib parser pyamff_fortran
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LLIB=-Llib -ldmy -Lparser -lparser
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SRCDIR=../../src
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@@ -146,7 +146,7 @@
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$(MAKE) -C $@ -j1
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# $(MAKE) -C $@
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-dependencies: sources
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+dependencies: sources libs
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$(MAKE) depend
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depend: $(F90SRC)
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diff --color -ur /nix/store/wxa9k7aq7yw0b8rrcnvsmi8jq487x1lr-vasp-6.4.0/src/.objects /home/chn/Desktop/vasp/src/.objects
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--- a/src/.objects 1970-01-01 08:00:01.000000000 +0800
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+++ b/src/.objects 2024-04-14 11:10:56.879417040 +0800
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@@ -122,6 +122,10 @@
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dos.o \
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elf.o \
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hamil_rot.o \
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+ bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
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+ fire.o lanczos.o neb.o qm.o \
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+ pyamff_fortran/*.o ml_pyamff.o \
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+ opt.o \
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chain.o \
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dyna.o \
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fileio.o \
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