14 files changed, 0 insertions, 605 deletions

diff --git a/science/openmx/Makefile b/science/openmx/Makefile
deleted file mode 100644
index 8f8da2195379..000000000000
--- a/science/openmx/Makefile
+++ /dev/null
@@ -1,76 +0,0 @@
-# $FreeBSD$
-
-PORTNAME=	openmx
-DISTVERSION=	3.8.5 # the 18June12 patch upgrades 3.8 -> 3.8.5
-PORTREVISION=	6
-CATEGORIES=	science
-MASTER_SITES=	http://www.openmx-square.org/ \
-		http://www.openmx-square.org/bugfixed/18June12/:patch
-DISTFILES=	${PORTNAME}${DISTVERSION:R}${EXTRACT_SUFX} \
-		patch${DISTVERSION}${EXTRACT_SUFX}:patch # this patch isn't a patch, but a set of file updates
-DIST_SUBDIR=	${PORTNAME}
-EXTRACT_ONLY=	${PORTNAME}${DISTVERSION:R}${EXTRACT_SUFX}
-
-MAINTAINER=	yuri@FreeBSD.org
-COMMENT=	Nanoscale material simulations using density functional theories (DFT)
-
-BROKEN=		unfetchable
-
-LICENSE=	GPLv2
-
-BROKEN_i386=	undefined reference to `__atomic_load', see bug#229605 and https://reviews.llvm.org/D42154
-DEPRECATED=	Depends on expiring devel/openmp
-EXPIRATION_DATE=	2019-12-31
-
-LIB_DEPENDS=	libblas.so:math/blas \
-		libfftw3.so:math/fftw3 \
-		liblapack.so:math/lapack \
-		libmpich.so:net/mpich \
-		libiomp5.so:devel/openmp
-
-USES=		dos2unix fortran gmake localbase:ldflags
-DOS2UNIX_FILES=	openmx_common.h
-USE_CXXSTD=	c++11
-MAKEFILE=	makefile
-
-WRKSRC=		${WRKDIR}/${PORTNAME}${DISTVERSION:R}
-
-CFLAGS+=	-Dkcomp
-LDFLAGS+=	${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so ${LOCALBASE}/lib/libmpifort.so
-
-WRKSRC_SUBDIR=	source
-
-MAKE_ENV=	MPICH_CC=${CC}
-MAKE_ARGS+=	CFLAGS="${CFLAGS}" FFLAGS="${FFLAGS}" LDFLAGS="${LDFLAGS}" GCC_LIB=${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so
-
-BINARY_ALIAS=	gcc=${CXX} gcc7=${CXX}
-
-UTIL_PROGS=	DosMain jx analysis_example esp polB bandgnu13 bin2txt cube2xsf intensity_map md2axsf
-
-PLIST_FILES=	bin/${PORTNAME} ${UTIL_PROGS:C/^/bin\//}
-
-OPTIONS_DEFINE_amd64=	SIMD
-OPTIONS_DEFINE_i386=	SIMD
-OPTIONS_DEFAULT_amd64=	SIMD
-OPTIONS_DEFAULT_i386=	SIMD
-
-SIMD_CFLAGS=		-msse -msse2 -mfpmath=sse
-SIMD_CFLAGS_OFF=	-Dnosse
-CFLAGS+=		${ARCH:S/amd64//:S/i386//:S/${ARCH}/-Dnosse/}
-
-pre-patch: # overlay files before patching
-	@cd ${WRKSRC} && ${TAR} xzf ${DISTDIR}/${DIST_SUBDIR}/patch${DISTVERSION}${EXTRACT_SUFX}
-
-post-patch:
-	@cd ${WRKSRC} && ${REINPLACE_CMD} 's|DFT_DATA_PATH|"${DATADIR}/DFT_DATA13"|' Input_std.c check_lead.c SetPara_DFT.c OutData.c OutData_Binary.c
-
-post-install:
-.for u in ${UTIL_PROGS}
-	${INSTALL_PROGRAM} ${WRKSRC}/${u} ${STAGEDIR}${PREFIX}/bin
-.endfor
-	cd ${WRKSRC}/.. && ${COPYTREE_SHARE} DFT_DATA13 ${STAGEDIR}${DATADIR}
-	# autoplist for potentials: about 500 files in DATADIR
-	@cd ${STAGEDIR}${PREFIX} && \
-		${FIND} ${DATADIR:S/^${PREFIX}\///} -type f >> ${TMPPLIST}
-
-.include <bsd.port.mk>
diff --git a/science/openmx/distinfo b/science/openmx/distinfo
deleted file mode 100644
index 9794f107d104..000000000000
--- a/science/openmx/distinfo
+++ /dev/null
@@ -1,5 +0,0 @@
-TIMESTAMP = 1536713126
-SHA256 (openmx/openmx3.8.tar.gz) = 36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1
-SIZE (openmx/openmx3.8.tar.gz) = 143086177
-SHA256 (openmx/patch3.8.5.tar.gz) = d0fea2ce956d796a87a4bc9e9d580fb115ff2a22764650fffa78bb79a1b30468
-SIZE (openmx/patch3.8.5.tar.gz) = 316333
diff --git a/science/openmx/files/patch-Band__DFT__Col.c b/science/openmx/files/patch-Band__DFT__Col.c
deleted file mode 100644
index a22e95c8e542..000000000000
--- a/science/openmx/files/patch-Band__DFT__Col.c
+++ /dev/null
@@ -1,15 +0,0 @@
---- Band_DFT_Col.c.orig	2018-08-29 06:24:38 UTC
-+++ Band_DFT_Col.c
-@@ -483,9 +483,9 @@ double Band_DFT_Col(int SCF_iter,
- 
-     /* allocation */ 
- 
--    stat_send = malloc(sizeof(MPI_Status)*numprocs2);
--    request_send = malloc(sizeof(MPI_Request)*numprocs2);
--    request_recv = malloc(sizeof(MPI_Request)*numprocs2);
-+    stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs2);
-+    request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs2);
-+    request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs2);
- 
-     is1 = (int*)malloc(sizeof(int)*numprocs2);
-     ie1 = (int*)malloc(sizeof(int)*numprocs2);
diff --git a/science/openmx/files/patch-Band__DFT__NonCol.c b/science/openmx/files/patch-Band__DFT__NonCol.c
deleted file mode 100644
index dfbcc2493215..000000000000
--- a/science/openmx/files/patch-Band__DFT__NonCol.c
+++ /dev/null
@@ -1,15 +0,0 @@
---- Band_DFT_NonCol.c.orig	2018-08-29 06:26:10 UTC
-+++ Band_DFT_NonCol.c
-@@ -554,9 +554,9 @@ double Band_DFT_NonCol(int SCF_iter,
- 
-     /* allocation */ 
- 
--    stat_send = malloc(sizeof(MPI_Status)*numprocs1);
--    request_send = malloc(sizeof(MPI_Request)*numprocs1);
--    request_recv = malloc(sizeof(MPI_Request)*numprocs1);
-+    stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs1);
-+    request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs1);
-+    request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs1);
- 
-     is1 = (int*)malloc(sizeof(int)*numprocs1);
-     ie1 = (int*)malloc(sizeof(int)*numprocs1);
diff --git a/science/openmx/files/patch-Cluster__DFT.c b/science/openmx/files/patch-Cluster__DFT.c
deleted file mode 100644
index cbf76c632080..000000000000
--- a/science/openmx/files/patch-Cluster__DFT.c
+++ /dev/null
@@ -1,46 +0,0 @@
---- Cluster_DFT.c.orig	2018-08-29 06:05:22 UTC
-+++ Cluster_DFT.c
-@@ -194,9 +194,9 @@ static double Cluster_collinear(
- 
-   Num_Comm_World1 = SpinP_switch + 1; 
- 
--  stat_send = malloc(sizeof(MPI_Status)*numprocs0);
--  request_send = malloc(sizeof(MPI_Request)*numprocs0);
--  request_recv = malloc(sizeof(MPI_Request)*numprocs0);
-+  stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs0);
-+  request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs0);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs0);
- 
-   /***********************************************
-       allocation of arrays for the first world 
-@@ -1541,9 +1541,9 @@ static double Cluster_non_collinear(
- 
-   /* allocation of arrays */
- 
--  stat_send = malloc(sizeof(MPI_Status)*numprocs);
--  request_send = malloc(sizeof(MPI_Request)*numprocs);
--  request_recv = malloc(sizeof(MPI_Request)*numprocs);
-+  stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs);
-+  request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs);
- 
-   /****************************************************
-              calculation of the array size
-@@ -2649,7 +2649,7 @@ void Save_DOS_Col(int n, int MaxN, int *
-   MPI_Comm_size(mpi_comm_level1,&numprocs);
-   MPI_Comm_rank(mpi_comm_level1,&myid);
- 
--  request_recv = malloc(sizeof(MPI_Request)*numprocs);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs);
- 
-   /* open file pointers */
- 
-@@ -2901,7 +2901,7 @@ void Save_DOS_NonCol(int n, int MaxN, in
-   MPI_Comm_size(mpi_comm_level1,&numprocs);
-   MPI_Comm_rank(mpi_comm_level1,&myid);
- 
--  request_recv = malloc(sizeof(MPI_Request)*numprocs);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs);
- 
-   /* open file pointers */
- 
diff --git a/science/openmx/files/patch-Cluster__DFT__ON2.c b/science/openmx/files/patch-Cluster__DFT__ON2.c
deleted file mode 100644
index 8c9a7660b1f4..000000000000
--- a/science/openmx/files/patch-Cluster__DFT__ON2.c
+++ /dev/null
@@ -1,23 +0,0 @@
---- Cluster_DFT_ON2.c.orig	2016-03-27 06:53:28 UTC
-+++ Cluster_DFT_ON2.c
-@@ -10,6 +10,7 @@
- 
- ***********************************************************************/
- 
-+#include <complex.h>
- #include <stdio.h>
- #include <stdlib.h>
- #include <string.h>
-@@ -1275,9 +1276,9 @@ static void OND_Solver(
-   MPI_Request *request_send;
-   MPI_Request *request_recv;
- 
--  stat_send = malloc(sizeof(MPI_Status)*numprocs2);
--  request_send = malloc(sizeof(MPI_Request)*numprocs2);
--  request_recv = malloc(sizeof(MPI_Request)*numprocs2);
-+  stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs2);
-+  request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs2);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs2);
- 
-   al.r = 1.0;
-   al.i = 0.0;
diff --git a/science/openmx/files/patch-Input__std.c b/science/openmx/files/patch-Input__std.c
deleted file mode 100644
index d8e1325a911b..000000000000
--- a/science/openmx/files/patch-Input__std.c
+++ /dev/null
@@ -1,11 +0,0 @@
---- Input_std.c.orig	2018-09-12 02:18:32 UTC
-+++ Input_std.c
-@@ -85,7 +85,7 @@ void Input_std(char *file)
- 
-   input_string("System.CurrrentDirectory",filepath,"./");
-   input_string("System.Name",filename,"default");
--  input_string("DATA.PATH",DFT_DATA_PATH,"../DFT_DATA13");
-+  //input_string("DATA.PATH",DFT_DATA_PATH,"../DFT_DATA13");
-   input_int("level.of.stdout", &level_stdout,1);
-   input_int("level.of.fileout",&level_fileout,1);
-   input_logical("memory.usage.fileout",&memoryusage_fileout,0); /* default=off */
diff --git a/science/openmx/files/patch-Mixing__H.c b/science/openmx/files/patch-Mixing__H.c
deleted file mode 100644
index ff3e86664dae..000000000000
--- a/science/openmx/files/patch-Mixing__H.c
+++ /dev/null
@@ -1,218 +0,0 @@
---- Mixing_H.c.orig	2018-08-29 05:53:55 UTC
-+++ Mixing_H.c
-@@ -74,7 +74,7 @@ void Pulay_Mixing_H_MultiSecant(int MD_i
-   double sum,my_sum,tmp1,tmp2,alpha;
-   double r,r10,r11,r12,r13,r20,r21,r22;
-   double h,h10,h11,h12,h13,h20,h21,h22;
--  double my_sy,my_yy,sy,yy,norm,s,y,or,al,be;
-+  double my_sy,my_yy,sy,yy,norm,s,y,orx,al,be;
-   double **A,**IA,*coes,*coes2,*ror;
-   char nanchar[300];
- 
-@@ -635,44 +635,44 @@ void Pulay_Mixing_H_MultiSecant(int MD_i
- 	      s = HisH1[m][0][Mc_AN][h_AN][i][j] - HisH1[m+1][0][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH1[m][0][Mc_AN][h_AN][i][j] - ResidualH1[m+1][0][Mc_AN][h_AN][i][j]; /* y */
- 	      r = s - al*y;                                                                    /* r */
--              or = ResidualH1[dim+1][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	      my_sum += r*or; 
-+              orx = ResidualH1[dim+1][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	      my_sum += r*orx; 
- 
- 	      s = HisH1[m][1][Mc_AN][h_AN][i][j] - HisH1[m+1][1][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH1[m][1][Mc_AN][h_AN][i][j] - ResidualH1[m+1][1][Mc_AN][h_AN][i][j]; /* y */
- 	      r = s - al*y;                                                                    /* r */
--              or = ResidualH1[dim+1][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	      my_sum += r*or; 
-+              orx = ResidualH1[dim+1][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	      my_sum += r*orx; 
- 
- 	      s = HisH1[m][2][Mc_AN][h_AN][i][j] - HisH1[m+1][2][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH1[m][2][Mc_AN][h_AN][i][j] - ResidualH1[m+1][2][Mc_AN][h_AN][i][j]; /* y */
- 	      r = s - al*y;                                                                    /* r */
--              or = ResidualH1[dim+1][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	      my_sum += r*or; 
-+              orx = ResidualH1[dim+1][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	      my_sum += r*orx; 
- 
- 	      s = HisH1[m][3][Mc_AN][h_AN][i][j] - HisH1[m+1][3][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH1[m][3][Mc_AN][h_AN][i][j] - ResidualH1[m+1][3][Mc_AN][h_AN][i][j]; /* y */
- 	      r = s - al*y;                                                                    /* r */
--              or = ResidualH1[dim+1][3][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	      my_sum += r*or; 
-+              orx = ResidualH1[dim+1][3][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	      my_sum += r*orx; 
- 
- 	      s = HisH2[m][0][Mc_AN][h_AN][i][j] - HisH2[m+1][0][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH2[m][0][Mc_AN][h_AN][i][j] - ResidualH2[m+1][0][Mc_AN][h_AN][i][j]; /* y */
- 	      r = s - al*y;                                                                    /* r */
--              or = ResidualH2[dim+1][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	      my_sum += r*or; 
-+              orx = ResidualH2[dim+1][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	      my_sum += r*orx; 
- 
- 	      s = HisH2[m][1][Mc_AN][h_AN][i][j] - HisH2[m+1][1][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH2[m][1][Mc_AN][h_AN][i][j] - ResidualH2[m+1][1][Mc_AN][h_AN][i][j]; /* y */
- 	      r = s - al*y;                                                                    /* r */
--              or = ResidualH2[dim+1][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	      my_sum += r*or; 
-+              orx = ResidualH2[dim+1][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	      my_sum += r*orx; 
- 
- 	      s = HisH2[m][2][Mc_AN][h_AN][i][j] - HisH2[m+1][2][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH2[m][2][Mc_AN][h_AN][i][j] - ResidualH2[m+1][2][Mc_AN][h_AN][i][j]; /* y */
- 	      r = s - al*y;                                                                    /* r */
--              or = ResidualH2[dim+1][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	      my_sum += r*or; 
-+              orx = ResidualH2[dim+1][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	      my_sum += r*orx; 
- 
- 	    }
- 	  }
-@@ -696,8 +696,8 @@ void Pulay_Mixing_H_MultiSecant(int MD_i
- 		s = HisH1[m][spin][Mc_AN][h_AN][i][j] - HisH1[m+1][spin][Mc_AN][h_AN][i][j];           
- 		y = ResidualH1[m][spin][Mc_AN][h_AN][i][j] - ResidualH1[m+1][spin][Mc_AN][h_AN][i][j]; 
- 		r = s - al*y;                                                                          
--		or = ResidualH1[dim+1][spin][Mc_AN][h_AN][i][j];                                   
--		my_sum += r*or; 
-+		orx = ResidualH1[dim+1][spin][Mc_AN][h_AN][i][j];                                   
-+		my_sum += r*orx; 
- 	      }
- 	    }
- 	  }
-@@ -986,7 +986,7 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
-   double my_sum,tmp1,tmp2,alpha;
-   double r,r10,r11,r12,r13,r20,r21,r22;
-   double h,h10,h11,h12,h13,h20,h21,h22;
--  double my_sy,my_yy,sy,yy,norm,s,y,or,al,be;
-+  double my_sy,my_yy,sy,yy,norm,s,y,orx,al,be;
-   double **A,**IA,*coes;
-   char nanchar[300];
- 
-@@ -1427,38 +1427,38 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
- 
- 	    s = HisH1[0][0][Mc_AN][h_AN][i][j] - HisH1[1][0][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][0][Mc_AN][h_AN][i][j] - ResidualH1[1][0][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    my_sum += (s-al*y)*or;
-+            orx = ResidualH1[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    my_sum += (s-al*y)*orx;
- 
- 	    s = HisH1[0][1][Mc_AN][h_AN][i][j] - HisH1[1][1][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][1][Mc_AN][h_AN][i][j] - ResidualH1[1][1][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    my_sum += (s-al*y)*or;
-+            orx = ResidualH1[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    my_sum += (s-al*y)*orx;
- 
- 	    s = HisH1[0][2][Mc_AN][h_AN][i][j] - HisH1[1][2][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][2][Mc_AN][h_AN][i][j] - ResidualH1[1][2][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    my_sum += (s-al*y)*or;
-+            orx = ResidualH1[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    my_sum += (s-al*y)*orx;
- 
- 	    s = HisH1[0][3][Mc_AN][h_AN][i][j] - HisH1[1][3][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][3][Mc_AN][h_AN][i][j] - ResidualH1[1][3][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][3][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    my_sum += (s-al*y)*or;
-+            orx = ResidualH1[dim][3][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    my_sum += (s-al*y)*orx;
- 
- 	    s = HisH2[0][0][Mc_AN][h_AN][i][j] - HisH2[1][0][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH2[0][0][Mc_AN][h_AN][i][j] - ResidualH2[1][0][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH2[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    my_sum += (s-al*y)*or;
-+            orx = ResidualH2[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    my_sum += (s-al*y)*orx;
- 
- 	    s = HisH2[0][1][Mc_AN][h_AN][i][j] - HisH2[1][1][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH2[0][1][Mc_AN][h_AN][i][j] - ResidualH2[1][1][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH2[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    my_sum += (s-al*y)*or;
-+            orx = ResidualH2[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    my_sum += (s-al*y)*orx;
- 
- 	    s = HisH2[0][2][Mc_AN][h_AN][i][j] - HisH2[1][2][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH2[0][2][Mc_AN][h_AN][i][j] - ResidualH2[1][2][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH2[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    my_sum += (s-al*y)*or;
-+            orx = ResidualH2[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    my_sum += (s-al*y)*orx;
- 	  }
- 	}
-       }
-@@ -1479,8 +1479,8 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
- 	    for (j=0; j<Spe_Total_NO[Hwan]; j++){
- 	      s = HisH1[0][spin][Mc_AN][h_AN][i][j] - HisH1[1][spin][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH1[0][spin][Mc_AN][h_AN][i][j] - ResidualH1[1][spin][Mc_AN][h_AN][i][j]; /* y */
--	      or = ResidualH1[dim][spin][Mc_AN][h_AN][i][j];                                       /* OptResidualH */
--	      my_sum += (s-al*y)*or;
-+	      orx = ResidualH1[dim][spin][Mc_AN][h_AN][i][j];                                       /* OptResidualH */
-+	      my_sum += (s-al*y)*orx;
- 	    }
- 	  }
- 	}
-@@ -1541,38 +1541,38 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
- 
- 	    s = HisH1[0][0][Mc_AN][h_AN][i][j] - HisH1[1][0][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][0][Mc_AN][h_AN][i][j] - ResidualH1[1][0][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    H[0][Mc_AN][h_AN][i][j] = h10 - alpha*(al*or + (s-al*y)*be);
-+            orx = ResidualH1[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    H[0][Mc_AN][h_AN][i][j] = h10 - alpha*(al*orx + (s-al*y)*be);
- 
- 	    s = HisH1[0][1][Mc_AN][h_AN][i][j] - HisH1[1][1][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][1][Mc_AN][h_AN][i][j] - ResidualH1[1][1][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    H[1][Mc_AN][h_AN][i][j] = h11 - alpha*(al*or + (s-al*y)*be);
-+            orx = ResidualH1[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    H[1][Mc_AN][h_AN][i][j] = h11 - alpha*(al*orx + (s-al*y)*be);
- 
- 	    s = HisH1[0][2][Mc_AN][h_AN][i][j] - HisH1[1][2][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][2][Mc_AN][h_AN][i][j] - ResidualH1[1][2][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    H[2][Mc_AN][h_AN][i][j] = h12 - alpha*(al*or + (s-al*y)*be);
-+            orx = ResidualH1[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    H[2][Mc_AN][h_AN][i][j] = h12 - alpha*(al*orx + (s-al*y)*be);
- 
- 	    s = HisH1[0][3][Mc_AN][h_AN][i][j] - HisH1[1][3][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH1[0][3][Mc_AN][h_AN][i][j] - ResidualH1[1][3][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH1[dim][3][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    H[3][Mc_AN][h_AN][i][j] = h13 - alpha*(al*or + (s-al*y)*be);
-+            orx = ResidualH1[dim][3][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    H[3][Mc_AN][h_AN][i][j] = h13 - alpha*(al*orx + (s-al*y)*be);
- 
- 	    s = HisH2[0][0][Mc_AN][h_AN][i][j] - HisH2[1][0][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH2[0][0][Mc_AN][h_AN][i][j] - ResidualH2[1][0][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH2[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    iHNL[0][Mc_AN][h_AN][i][j] = h20 - alpha*(al*or + (s-al*y)*be);
-+            orx = ResidualH2[dim][0][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    iHNL[0][Mc_AN][h_AN][i][j] = h20 - alpha*(al*orx + (s-al*y)*be);
- 
- 	    s = HisH2[0][1][Mc_AN][h_AN][i][j] - HisH2[1][1][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH2[0][1][Mc_AN][h_AN][i][j] - ResidualH2[1][1][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH2[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    iHNL[1][Mc_AN][h_AN][i][j] = h21 - alpha*(al*or + (s-al*y)*be);
-+            orx = ResidualH2[dim][1][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    iHNL[1][Mc_AN][h_AN][i][j] = h21 - alpha*(al*orx + (s-al*y)*be);
- 
- 	    s = HisH2[0][2][Mc_AN][h_AN][i][j] - HisH2[1][2][Mc_AN][h_AN][i][j];           /* s */
- 	    y = ResidualH2[0][2][Mc_AN][h_AN][i][j] - ResidualH2[1][2][Mc_AN][h_AN][i][j]; /* y */
--            or = ResidualH2[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
--	    iHNL[2][Mc_AN][h_AN][i][j] = h22 - alpha*(al*or + (s-al*y)*be);
-+            orx = ResidualH2[dim][2][Mc_AN][h_AN][i][j];                                    /* OptResidualH */
-+	    iHNL[2][Mc_AN][h_AN][i][j] = h22 - alpha*(al*orx + (s-al*y)*be);
- 	  }
- 	}
-       }
-@@ -1599,8 +1599,8 @@ void Pulay_Mixing_H_with_One_Shot_Hessia
- 
- 	      s = HisH1[0][spin][Mc_AN][h_AN][i][j] - HisH1[1][spin][Mc_AN][h_AN][i][j];           /* s */
- 	      y = ResidualH1[0][spin][Mc_AN][h_AN][i][j] - ResidualH1[1][spin][Mc_AN][h_AN][i][j]; /* y */
--              or = ResidualH1[dim][spin][Mc_AN][h_AN][i][j];                                       /* OptResidualH */
--	      H[spin][Mc_AN][h_AN][i][j] = h - alpha*(al*or + (s-al*y)*be);
-+              orx = ResidualH1[dim][spin][Mc_AN][h_AN][i][j];                                       /* OptResidualH */
-+	      H[spin][Mc_AN][h_AN][i][j] = h - alpha*(al*orx + (s-al*y)*be);
- 
- 	    }
- 	  }
diff --git a/science/openmx/files/patch-Poisson.c b/science/openmx/files/patch-Poisson.c
deleted file mode 100644
index 6705c1abff28..000000000000
--- a/science/openmx/files/patch-Poisson.c
+++ /dev/null
@@ -1,84 +0,0 @@
---- Poisson.c.orig	2018-08-29 05:58:06 UTC
-+++ Poisson.c
-@@ -141,8 +141,8 @@ void FFT_Poisson(double *ReRhor, double 
-     allocation of arrays:
-   ****************************************************/
- 
--  in  = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
--  out = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
-+  in  = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
-+  out = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
- 
-   /*------------------ FFT along the C-axis in the AB partition ------------------*/
- 
-@@ -182,10 +182,10 @@ void FFT_Poisson(double *ReRhor, double 
-   array0 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_S[NN_B_AB2CA_S]); 
-   array1 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_R[NN_B_AB2CA_R]); 
- 
--  request_send = malloc(sizeof(MPI_Request)*NN_B_AB2CA_S);
--  request_recv = malloc(sizeof(MPI_Request)*NN_B_AB2CA_R);
--  stat_send = malloc(sizeof(MPI_Status)*NN_B_AB2CA_S);
--  stat_recv = malloc(sizeof(MPI_Status)*NN_B_AB2CA_R);
-+  request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_AB2CA_S);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_AB2CA_R);
-+  stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_AB2CA_S);
-+  stat_recv = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_AB2CA_R);
- 
-   NN_S = 0;
-   NN_R = 0;
-@@ -307,10 +307,10 @@ void FFT_Poisson(double *ReRhor, double 
-   array0 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_S[NN_B_CA2CB_S]); 
-   array1 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_R[NN_B_CA2CB_R]); 
- 
--  request_send = malloc(sizeof(MPI_Request)*NN_B_CA2CB_S);
--  request_recv = malloc(sizeof(MPI_Request)*NN_B_CA2CB_R);
--  stat_send = malloc(sizeof(MPI_Status)*NN_B_CA2CB_S);
--  stat_recv = malloc(sizeof(MPI_Status)*NN_B_CA2CB_R);
-+  request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_CA2CB_S);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_CA2CB_R);
-+  stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_CA2CB_S);
-+  stat_recv = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_CA2CB_R);
- 
-   NN_S = 0;
-   NN_R = 0;
-@@ -503,8 +503,8 @@ void Inverse_FFT_Poisson(double *ReRhor,
-     fftw_complex out[List_YOUSO[17]];
-   ****************************************************/
- 
--  in  = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
--  out = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
-+  in  = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
-+  out = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); 
- 
-   /*------------------ Inverse FFT along the A-axis in the CB partition ------------------*/
- 
-@@ -544,10 +544,10 @@ void Inverse_FFT_Poisson(double *ReRhor,
-   array0 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_R[NN_B_CA2CB_R]); 
-   array1 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_S[NN_B_CA2CB_S]); 
- 
--  request_send = malloc(sizeof(MPI_Request)*NN_B_CA2CB_R);
--  request_recv = malloc(sizeof(MPI_Request)*NN_B_CA2CB_S);
--  stat_send = malloc(sizeof(MPI_Status)*NN_B_CA2CB_R);
--  stat_recv = malloc(sizeof(MPI_Status)*NN_B_CA2CB_S);
-+  request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_CA2CB_R);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_CA2CB_S);
-+  stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_CA2CB_R);
-+  stat_recv = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_CA2CB_S);
- 
-   NN_S = 0;
-   NN_R = 0;
-@@ -669,10 +669,10 @@ void Inverse_FFT_Poisson(double *ReRhor,
-   array0 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_R[NN_B_AB2CA_R]); 
-   array1 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_S[NN_B_AB2CA_S]); 
- 
--  request_send = malloc(sizeof(MPI_Request)*NN_B_AB2CA_R);
--  request_recv = malloc(sizeof(MPI_Request)*NN_B_AB2CA_S);
--  stat_send = malloc(sizeof(MPI_Status)*NN_B_AB2CA_R);
--  stat_recv = malloc(sizeof(MPI_Status)*NN_B_AB2CA_S);
-+  request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_AB2CA_R);
-+  request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*NN_B_AB2CA_S);
-+  stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_AB2CA_R);
-+  stat_recv = (MPI_Status *)malloc(sizeof(MPI_Status)*NN_B_AB2CA_S);
- 
-   NN_S = 0;
-   NN_R = 0;
diff --git a/science/openmx/files/patch-Poisson__ESM.c b/science/openmx/files/patch-Poisson__ESM.c
deleted file mode 100644
index 19224a759e79..000000000000
--- a/science/openmx/files/patch-Poisson__ESM.c
+++ /dev/null
@@ -1,24 +0,0 @@
---- Poisson_ESM.c.orig	2018-08-29 06:03:16 UTC
-+++ Poisson_ESM.c
-@@ -71,8 +71,8 @@ double Poisson_ESM(int fft_charge_flag,
-     fftw_complex out[List_YOUSO[17]];
-   ****************************************************/
- 
--  in0  = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
--  out0 = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
-+  in0  = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
-+  out0 = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
- 
- 
-   if (myid==Host_ID) { 
-@@ -908,8 +908,8 @@ void One_dim_FFT(FILE *fp, 
-     fftw_complex out[List_YOUSO[17]];
-   ****************************************************/
- 
--  in  = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
--  out = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
-+  in  = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
-+  out = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]);
- 
-   p = fftw_plan_dft_1d(Ngrid1, in, out, sgn2, FFTW_ESTIMATE);
- 
diff --git a/science/openmx/files/patch-bandgnu13.c b/science/openmx/files/patch-bandgnu13.c
deleted file mode 100644
index 3c6172bc62e6..000000000000
--- a/science/openmx/files/patch-bandgnu13.c
+++ /dev/null
@@ -1,11 +0,0 @@
---- bandgnu13.c.orig	2018-09-11 19:33:10 UTC
-+++ bandgnu13.c
-@@ -75,7 +75,7 @@ void vk_rtv(double vk[4], double rtv[4][
- 
- #define MUNIT 2
- 
--main(int argc, char **argv)
-+int main(int argc, char **argv)
- {
-   static double Unit0[MUNIT]={27.2,1.0}; /* Hartree-> eV */
-   static char *Unitname0[MUNIT]={"eV","Hartree"};
diff --git a/science/openmx/files/patch-makefile b/science/openmx/files/patch-makefile
deleted file mode 100644
index f70af174a079..000000000000
--- a/science/openmx/files/patch-makefile
+++ /dev/null
@@ -1,43 +0,0 @@
---- makefile.orig	2016-04-02 12:43:42 UTC
-+++ makefile
-@@ -136,15 +136,15 @@
- #
- 
- 
--CC = mpicc -O3 -xHOST -ip -no-prec-div -openmp -I/opt/intel/mkl/include/fftw
--FC = mpif90 -O3 -xHOST -ip -no-prec-div -openmp
--LIB= -L/opt/intel/mkl/lib -mkl=parallel -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lifcore -lmpi -lmpi_f90 -lmpi_f77
-+CC = mpicc $(CFLAGS) -fopenmp
-+FC = mpif90 $(FFLAGS) -fopenmp
-+LIB= $(LDFLAGS) -lpthread -llapack -lblas -lgfortran -lfftw3 -liomp5
- 
- 
- 
- 
- 
--CFLAGS  = -g 
-+#CFLAGS  = -g 
- 
- OBJS    = openmx.o openmx_common.o Input_std.o Inputtools.o \
-           init.o LU_inverse.o ReLU_inverse.o \
-@@ -661,7 +661,7 @@ Show_DFT_DATA.o: Show_DFT_DATA.c openmx_
- 
- install: $(PROG)
- 	strip $(PROG)
--	cp $(PROG) $(DESTDIR)/$(PROG)
-+	install $(PROG) $(DESTDIR)$(PREFIX)/bin/$(PROG)
- 
- #
- #
-@@ -889,9 +889,9 @@ TRAN_CDen_Main.o: TRAN_CDen_Main.c openm
- 
- elpa1.o: elpa1.f90 
- 	$(FC) -c elpa1.f90
--solve_evp_real.o: solve_evp_real.f90 
-+solve_evp_real.o: solve_evp_real.f90 elpa1.o
- 	$(FC) -c solve_evp_real.f90 
--solve_evp_complex.o: solve_evp_complex.f90 
-+solve_evp_complex.o: solve_evp_complex.f90 elpa1.o
- 	$(FC) -c solve_evp_complex.f90
- 
- 
diff --git a/science/openmx/files/patch-tran__variables.h b/science/openmx/files/patch-tran__variables.h
deleted file mode 100644
index 7d7d961603d6..000000000000
--- a/science/openmx/files/patch-tran__variables.h
+++ /dev/null
@@ -1,10 +0,0 @@
---- tran_variables.h.orig	2018-08-29 05:50:14 UTC
-+++ tran_variables.h
-@@ -46,7 +46,6 @@ double TRAN_Poisson_Gpara_Scaling;
- double ScaleSize_e[2];
- int SpinP_switch_e[2], atomnum_e[2], SpeciesNum_e[2], Max_FSNAN_e[2];
- int TCpyCell_e[2], Matomnum_e[2], MatomnumF_e[2], MatomnumS_e[2];
--int Latomnum,Ratomnum,Catomnum;
- int *WhatSpecies_e[2];
- int *Spe_Total_CNO_e[2];
- int *Spe_Total_NO_e[2];
diff --git a/science/openmx/pkg-descr b/science/openmx/pkg-descr
deleted file mode 100644
index edb2f2d3343f..000000000000
--- a/science/openmx/pkg-descr
+++ /dev/null
@@ -1,24 +0,0 @@
-OpenMX (Open source package for Material eXplorer) is a software package for
-nano-scale material simulations based on density functional theories (DFT),
-norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.
-The methods and algorithms used in OpenMX and their implementation are carefully
-designed for the realization of large-scale ab initio electronic structure
-calculations on parallel computers based on the MPI or MPI/OpenMP hybrid
-parallelism. The efficient implementation of DFT enables us to investigate
-electronic, magnetic, and geometrical structures of a wide variety of materials
-such as biological molecules, carbon-based materials, magnetic materials, and
-nanoscale conductors. Systems consisting of 1000 atoms can be treated using the
-conventional diagonalization method if several hundreds cores on a parallel
-computer are used. Even ab initio electronic structure calculations for systems
-consisting of more than 10000 atoms are possible with the O(N) method
-implemented in OpenMX if several thousands cores on a parallel computer are
-available. Since optimized pseudopotentials and basis functions, which are well
-tested, are provided for many elements, users may be able to quickly start own
-calculations without preparing those data by themselves. Considerable
-functionalities have been implemented for calculations of physical properties
-such as magnetic, dielectric, and electric transport properties. Thus, we expect
-that OpenMX can be a useful and powerful theoretical tool for nano-scale
-material sciences, leading to better and deeper understanding of complicated and
-useful materials based on quantum mechanics.
-
-WWW: http://www.openmx-square.org/