forked from comp-chem/NWChem-C
Began work on 'gradients' library
This commit is contained in:
Adam Parler
parent
8663962fcf
commit
efd354baf1
24 changed files with 1340 additions and 119 deletions
40
Makefile
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40
Makefile
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@ -0,0 +1,40 @@
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CC = gcc
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CXX = g++
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MPICC = mpicc
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MPICXX = mpicxx
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NWCHEM_TOP = $(shell pwd)
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SRC = $(NWCHEM_TOP)/src
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BIN = $(NWCHEM_TOP)/bin
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BUILD = $(NWCHEM_TOP)/build
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LIB_DEFINES = -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" \
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-DCOMPILATION_DIR="'$(TOPDIR)'" \
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-DNWCHEM_BRANCH="'$(CODE_BRANCH)'"
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CFLAGS=-c -Wall
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LDFLAGS=
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export
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TARGETS=nwchem
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#TARGETS := $(addprefix $(BIN)/, $(TARGETS))
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.PHONY: all clean
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all: $(TARGETS)
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nwchem:
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$(MAKE) -C $(SRC)
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clean:
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rm $(BIN)/$(TARGETS)
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rm $(BUILD)/*.o
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dist-clean: clean
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rmdir $(BIN)
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rmdir $(BUILD)
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16
src/Makefile
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16
src/Makefile
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@ -0,0 +1,16 @@
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SOURCES=
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LIBRARIES=
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libs: $(LIBRARY_PATH)
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@mkdir -p $(LIB)
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$(BIN)/nwchem: $(BUILD)/nwchem.o libs
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@mkdir -p $(@D)
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$(MPICC) $(LDFLAGS) $^ -o $@
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$(BUILD)/%.o: $(SRC)/%.c
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@mkdir -p $(@D)
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$(MPICC) $(CFLAGS) -I$(SRC) -c $< -o $@
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43
src/gradients/Makefile
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43
src/gradients/Makefile
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@ -0,0 +1,43 @@
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# OBJ = gradients.o grad_force.o grad1.o scf_gradient.o \
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grad_dens.o grad_inp.o ga_reorder.o
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# OBJ_OPTIMIZE = grad2.o grad_getdens.o
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# USES_BLAS = grad2.F ga_reorder.F grad_dens.F
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# LIBRARY = libgradients.a
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#include ../config/makefile.h
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#include ../config/makelib.h
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CC=gcc
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BUILD = /people/parl703/nwchem/build
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SRC = $(shell pwd)
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LIB = /people/parl703/nwchem/lib
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SOURCES := $(wildcard *.c)
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# OBJECTS := $(patsubst %.c, ../../build/%.o, $(SOURCES))
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# OBJ_BUILD = $(addprefix $(BUILD)/, $(OBJ) $(OBJ_OPTIMIZE))
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OBJ := $(addprefix $(BUILD)/, $(OBJ))
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OBJ_OPTIMIZE := $(addprefix $(BUILD)/, $(OBJ_OPTIMIZE))
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all: libgradients
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libgradients: object object_opt
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ar -cvrsu $(LIB)/libgradients.a $(OBJ) $(OBJ_OPTIMIZE)
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object: $(OBJ)
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object_opt: $(OBJ_OPTIMIZE)
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$(BUILD)/%.o: %.c
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$(CC) -I$(SRC) -c $< -o $@
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168
src/gradients/ga_reorder.c
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168
src/gradients/ga_reorder.c
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@ -0,0 +1,168 @@
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#include <stdbool.h>
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#include "../util/errquit.h"
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//#include "global.h"
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#include "../util/global.h"
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void ga_reorder(int g_a, bool orow, int *rmap, bool ocol, int *cmap) {
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int g_d, i, j, l_v, k_v, l_vv, k_vv, ma_type, dim1, dim2, jj;
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ga_inquire(g_a, ma_type, dim1, dim2);
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if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_v, k_v)) {
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errquit("ga_reorder: could not allocate column", dim1, MA_ERR);
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}
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if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_vv, k_vv)) {
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errquit("ga_reorder: could not allocate column2", dim1, MA_ERR);
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}
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ga_sync();
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if (!ga_duplicate(g_a, g_d, "ga_reorder")) {
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errquit("ga_reorder: duplicate failed", 0, GA_ERR);
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}
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ga_copy(g_a, g_d);
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for (j = ga_nodeid(); j < dim2; j += ga_nnodes()) {
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if (orow) {
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ga_get(g_d, 1, dim1, j, j, dbl_mb[k_v], dim1);
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for (i = 0; i < dim1; i++) {
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dbl_mb[k_vv+rmap[i]-1] = dbl_mb[k_v+i-1];
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}
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} else {
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ga_get(g_d, 1, dim1, j, j, dbl_mb[k_vv], dim1);
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}
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jj = j;
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if (ocol) {jj = cmap[j];}
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ga_put(g_a, 1, dim1, jj, jj, dbl_mb[k_vv], dim1);
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}
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if (!ma_free_heap(l_vv)) {
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errquit("ga_reo: ma?", 0, MA_ERR);
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}
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if (!ma_free_heap(l_v)) {
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errquit("ga_reo: ma2?", 0, MA_ERR);
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}
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if (!ga_destroy(g_d)) {
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errquit("ga_reo: ga_destroy?", 0, GA_ERR);
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}
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}
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void nga_reorder(int g_a, bool orow, int *rmap, bool ocol, int *cmap) {
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/*
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This is basically just an extension of ga_reorder and is not very
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generic at this point. As a matter of fact, it assumes (and tests)
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that the dimension is 3 and that you only want to reorder the last
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two indices. This can be made more general after I test this version.
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Also, I am wasting a lot of memory by duplicating the whole ga. This
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will need to be optimized in the future.
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*/
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int g_d, i, j, l_v, k_v, l_vv, k_vv, ma_type;
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int dim0, dim1, dim2, jj;
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int ndim, dims[3], lo[3], hi[3], ld[2];
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ndim = ga_ndim(g_a);
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if (ndim != 3) {
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errquit("nga_reorder: must have 3 dimensions", ndim, GA_ERR);
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}
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nga_inquire(g_a, ndim, dims);
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dim1 = dims[1];
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dim2 = dims[2];
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if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_v, k_v)) {
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errquit("ga_reorder: could not allocate column", dim1, GA_ERR);
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}
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if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_vv, k_vv)) {
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errquit("ga_reorder: could not allocate column2", dim1, GA_ERR);
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}
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ga_sync();
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if (!ga_duplicate(g_a, g_d, "ga_reorder")) {
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errquit("ga_reorder: duplicate failed", 0, GA_ERR);
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}
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ga_copy(g_a, g_d);
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ld[0] = 1;
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lo[1] = 1;
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hi[1] = dim1;
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ld[1] = dim1;
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for (dim0 = 0; dim0 < dims[0]; i++) {
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lo[0] = dim0;
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hi[0] = dim0;
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for (j = ga_nodeid(); j < dim2; j += ga_nnodes()) {
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lo[2] = j;
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hi[2] = j;
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if (orow) {
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nga_get(g_d, lo, hi, dbl_mb[k_v], ld);
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for (i = 0; i < dim1; i++) {
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dbl_mb[k_vv+rmap[i]-1] = dbl_mb[k_v+i-1];
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}
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} else {
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nga_get(g_d, lo, hi, dbl_mb[k_vv], ld);
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}
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jj = j;
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if (ocol) {jj = cmap[j];}
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lo[2] = jj;
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hi[2] = jj;
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nga_put(g_a, lo, hi, dbl_mb[k_vv], ld);
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}
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}
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if (!ma_free_heap(l_vv)) errquit("ga_reo: ma?", 0, MA_ERR);
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if (!ma_free_heap(l_v)) errquit("ga_reo: ma2?", 0,MA_ERR);
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ga_sync();
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if (!ma_free_heap(g_d)) errquit("ga_reo: ga_destroy", 0, GA_ERR);
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}
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void matrix_reorder(int dim1, int dim2, double *a, bool orow, int *rmap, bool ocol, int *cmap) {
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int i, j, l_v, k_v, l_vv, k_vv, jj;
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int l_d, k_d;
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if (!ma_alloc_get(MT_DBL, dim1*dim2, "mareo", l_d, k_d)) {
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errquit("ga_reorder: could not allocate dup", dim1*dim2, MA_ERR);
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}
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if (!ma_alloc_get(MT_DBL, dim1, "mareo", l_v, k_v)) {
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errquit("ga_reorder: could not allocate column", dim1, MA_ERR);
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}
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if (!ma_alloc_get(MT_DBL, dim1, "mareo", l_vv, k_vv)) {
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errquit("ga_reorder: could not allocate column2", dim1, MA_ERR);
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}
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dcopy(dim1*dim2, a, 1, dbl_mb[k_d], 1);
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for (j = 0; j < dim2; j++) {
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if (orow) {
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dcopy(dim1, dbl_mb[k_d+j*dim1], 1, dbl_mb[k_v], 1);
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for (i = 0; i < dim1; i++) {
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dbl_mb[k_vv+rmap[i]-1] = dbl_mb[k_v+i-1];
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}
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} else {
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dcopy(dim1, dbl_mb[k_d+j*dim1], 1, dbl_mb[k_vv], 1);
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}
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jj = j;
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if (ocol) jj = cmap[j];
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dcopy(dim1, dbl_mb[k_vv], 1, a[jj], 1);
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}
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if (!ma_free_heap(l_vv)) {
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errquit("ma_reo: ma?", 0, MA_ERR);
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}
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if (!ma_free_heap(l_v)) {
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errquit("ma_reo: ma2?", 0, MA_ERR);
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}
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if (!ma_free_heap(l_d)) {
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errquit("ma_reo: ma?", 0, MA_ERR);
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}
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}
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218
src/gradients/grad1.c
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218
src/gradients/grad1.c
Normal file
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#include <stdbool.h>
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#include "../util/global.h"
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//#include "geom.h"
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//#include "bas.f"
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//#include "rtdb.h"
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//#include "sym.h"
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//#include "bq_params.h"
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#define NO_BQGEM 1
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void grad1(double *H, int lbuf, double *scr, int lscr, double *dens,
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double *wdens, double *frc_nuc, double *frc_kin, double *frc_wgh,
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int g_force, int *g_dens, int g_wdens, int basis, int geom, int nproc,
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int nat, int max_at_bf, int rtdb, bool oskel, int ndens ) {
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int ijatom, next, iat1, iat2, iat3, ish1, ish2,
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iab1f, iab1l, iab2f, iab2l, iac1f, iac1l, iac2f, iac2l,
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if1, il1, if2, il2, icart, ic, nint, ip1, ip2;
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double crd1[3], crd2[3]; // atomic coordinates;
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int idatom[2];
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double dE, dx, dy, dz, qfac, fact, q1, q2;
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bool status, pointforce, dobq;
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char name[16];
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int bq_ncent;
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int i_qbq,i_cbq;
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double r12;
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int task_size;
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// AJL/Begin/SPIN ECPs
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int ecp_channels;
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int iecp;
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double H_beta[lbuf];
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double dens_beta[max_at_bf][max_at_bf];
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#ifdef NO_BQGEM
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//#include "inp.h"
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char bqchar[2];
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#endif
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// Read this value from rtdb vvvv
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if (!rtdb_get(rtdb, "dft:spin_polarised_ecps'", MT_INT, 1, ecp_channels)) {
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ecp_channels = 1;
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}
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/* AJL: With spin-polarised ECPs Hcore will be spin dependent
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See Szabo and Ostlund pg. 215
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So we need to separate out the densities
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if (ecp_channels.gt.1) then
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Restore alpha and beta densities to calculate spin-polarised
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derivatives
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call ga_print(g_dens(1))
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call ga_print(g_dens(2))
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call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1))
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call ga_print(g_dens(1))
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call ga_print(g_dens(2))
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end if
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AJL/End */
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task_size = 1;
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status = rtdb_parallel(true); // Broadcast reads to all processes
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pointforce = geom_include_bqbq(geom);
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dobq = geom_extbq_on();
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hf_print_set(1);
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ijatom = -1;
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next = nxtask(nproc,task_size);
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for (iat1 = 0; iat1 < nat; iat1++) {
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for (iat2 = 0; iat2 < iat1; iat2++) {
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ijatom++;
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if (ijatom == next) {
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status = bas_ce2bfr(basis,iat1,iab1f,iab1l);
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status = bas_ce2bfr(basis,iat2,iab2f,iab2l);
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if (iab1f <= 0 || iab2f <= 0) {
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// At least one center has no functions on it ... next atom
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goto g1010;
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}
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if (oskel) {
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if (!sym_atom_pair(geom, iat1, iat2, qfac)) goto g1010;
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} else {
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qfac = 1.0;
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}
|
||||||
|
|
||||||
|
status = bas_ce2cnr(basis,iat1,iac1f,iac1l);
|
||||||
|
status = bas_ce2cnr(basis,iat2,iac2f,iac2l);
|
||||||
|
|
||||||
|
// AJL/Begin/SPIN ECPs
|
||||||
|
// call ga_get(g_dens,iab1f,iab1l,iab2f,iab2l,dens,max_at_bf)
|
||||||
|
for (iecp = 0; iecp < ecp_channels; iecp++) {
|
||||||
|
if (iecp == 1) {
|
||||||
|
ga_get(g_dens[iecp],iab1f,iab1l, iab2f,iab2l,dens,max_at_bf);
|
||||||
|
} else {
|
||||||
|
ga_get(g_dens[iecp],iab1f,iab1l, iab2f,iab2l,dens_beta,max_at_bf);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
// Recombine g_dens, as it is not used again
|
||||||
|
// if (ecp_channels.gt.1) then
|
||||||
|
// call ga_dadd(1d0, g_dens(1), 1d0, g_dens(2), g_dens(1))
|
||||||
|
// end if
|
||||||
|
// g_wdens is not dependent on spin, so can leave this
|
||||||
|
ga_get(g_wdens,iab1f,iab1l,iab2f,iab2l,wdens,max_at_bf);
|
||||||
|
// AJL/End
|
||||||
|
|
||||||
|
for (ish1 = iac1f; ish1 < iac1l; ish1++) {
|
||||||
|
if ( iat1 == iat2 ) iac2l = ish1;
|
||||||
|
for (ish2 = iac2f; ish2 < iac2l; ish2++) {
|
||||||
|
// shell block in atomic (D/Dw)-matrix block
|
||||||
|
status = bas_cn2bfr(basis,ish1,if1,il1);
|
||||||
|
if1 = if1 - iab1f + 1;
|
||||||
|
il1 = il1 - iab1f + 1;
|
||||||
|
status = bas_cn2bfr(basis,ish2,if2,il2);
|
||||||
|
if2 = if2 - iab2f + 1;
|
||||||
|
il2 = il2 - iab2f + 1;
|
||||||
|
|
||||||
|
nint = ( il1 - if1 + 1 ) * ( il2 - if2 + 1 );
|
||||||
|
|
||||||
|
// overlap derivatives
|
||||||
|
intd_1eov(basis,ish1,basis,ish2,lscr,scr, lbuf,H,idatom);
|
||||||
|
|
||||||
|
// Dw x S
|
||||||
|
if ( idatom[0] >= 1 ) {
|
||||||
|
// idatom(1).ge.0 <=> idatom(2).ge.0 (no check necessary)
|
||||||
|
ic = 0;
|
||||||
|
for (icart = 0; icart < 3; icart++) {
|
||||||
|
dE = 0.0;
|
||||||
|
for (ip1 = if1; ip1 < il1; ip1++) {
|
||||||
|
for (ip2 = if2; ip2 < il2; ip2++) {
|
||||||
|
dE += wdens[ip1*il1+ip2] * H[ic];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
dE = dE * qfac;
|
||||||
|
frc_wgh[3*icart+idatom[0]] = frc_wgh[3*icart+idatom[0]] - dE - dE;
|
||||||
|
frc_wgh[3*icart+idatom[1]] = frc_wgh[3*icart+idatom[1]] + dE + dE;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
// 1el. derivatives
|
||||||
|
if (!dobq) {
|
||||||
|
intd_1eh1(basis,ish1,basis,ish2,lscr,scr,lbuf,H);
|
||||||
|
} else {
|
||||||
|
intd_1epot(basis,ish1,basis,ish2,lscr,scr,lbuf,H);
|
||||||
|
}
|
||||||
|
|
||||||
|
// AJL/Begin/SPIN ECPs
|
||||||
|
// With spin-polarised ECPs Hcore will be spin dependent
|
||||||
|
// See Szabo and Ostlund pg. 215
|
||||||
|
if (ecp_channels > 1) {
|
||||||
|
// 1el. derivatives
|
||||||
|
if (!dobq) {
|
||||||
|
// For now this will do, but this could be more efficiently done
|
||||||
|
intd_1eh1_beta(basis,ish1,basis,ish2,lscr,scr,lbuf,H_beta);
|
||||||
|
} else {
|
||||||
|
intd_1epot_beta(basis,ish1,basis,ish2,lscr,scr,lbuf,H_beta);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
// AJL/End
|
||||||
|
|
||||||
|
// D x H
|
||||||
|
ic = 0;
|
||||||
|
for (iat3 = 0; iat3 < nat; iat3++) {
|
||||||
|
for (icart = 0; icart < 3; icart++) {
|
||||||
|
dE = 0.0;
|
||||||
|
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
g1010: continue;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
/*
|
||||||
|
C> \brief calculate the gradient terms due to the interaction with the
|
||||||
|
C> COSMO charges
|
||||||
|
C>
|
||||||
|
C> Evaluate the gradient contributions from the COSMO embedding. The
|
||||||
|
C> original part is from Klamt and Schüürmann [1]
|
||||||
|
C> (see Eqs.(13-16)). The derivatives of matrix \f$A\f$ have been
|
||||||
|
C> modified by York and Karplus [2] (see Eqs.(73-76)) to obtain smooth
|
||||||
|
C> potential energy surfaces. York and Karplus also modified matrix
|
||||||
|
C> \f$B\f$ which is easy to do in their classical force field code.
|
||||||
|
C> In an ab-initio code this not so easy to do and as it is not
|
||||||
|
C> required to eliminate singularities the original expression from [1]
|
||||||
|
C> for \f$B\f$ is used here.
|
||||||
|
C>
|
||||||
|
C> ### References ###
|
||||||
|
C>
|
||||||
|
C> [1] A. Klamt, G. Schüürmann,
|
||||||
|
C> "COSMO: a new approach to dielectric screening in solvents with
|
||||||
|
C> explicit expressions for the screening energy and its gradient",
|
||||||
|
C> <i>J. Chem. Soc., Perkin Trans. 2</i>, 1993, pp 799-805, DOI:
|
||||||
|
C> <a href="https://doi.org/10.1039/P29930000799">
|
||||||
|
C> 10.1039/P29930000799</a>.
|
||||||
|
C>
|
||||||
|
C> [2] D.M. York, M. Karplus,
|
||||||
|
C> "A smooth solvation potential based on the conductor-like
|
||||||
|
C> screening model", <i>J. Phys. Chem. A</i> (1999) <b>103</b>,
|
||||||
|
C> pp 11060-11079, DOI:
|
||||||
|
C> <a href="https://doi.org/10.1021/jp992097l">
|
||||||
|
C> 10.1021/jp992097l</a>.
|
||||||
|
*/
|
||||||
0
src/gradients/grad2.c
Normal file
0
src/gradients/grad2.c
Normal file
0
src/gradients/grad_dens.c
Normal file
0
src/gradients/grad_dens.c
Normal file
0
src/gradients/grad_force.c
Normal file
0
src/gradients/grad_force.c
Normal file
0
src/gradients/grad_getdens.c
Normal file
0
src/gradients/grad_getdens.c
Normal file
0
src/gradients/grad_inp.c
Normal file
0
src/gradients/grad_inp.c
Normal file
0
src/gradients/grad_store.c
Normal file
0
src/gradients/grad_store.c
Normal file
128
src/gradients/gradients.c
Normal file
128
src/gradients/gradients.c
Normal file
|
|
@ -0,0 +1,128 @@
|
||||||
|
#include <stdio.h>
|
||||||
|
#include <string.h>
|
||||||
|
#include <stdbool.h>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#include "../util/errquit.h"
|
||||||
|
//#include "bas.h"
|
||||||
|
//#include "geom.h"
|
||||||
|
#include "../util/global.h"
|
||||||
|
#include "../rtdb/rtdb.h"
|
||||||
|
//#include "schwarz.h"
|
||||||
|
#include "../util/util.h"
|
||||||
|
#include "../util/stdio.h"
|
||||||
|
|
||||||
|
bool gradients(int rtdb) {
|
||||||
|
|
||||||
|
int mt_log;
|
||||||
|
|
||||||
|
// gradients module.
|
||||||
|
|
||||||
|
/*
|
||||||
|
Assumes SCF has been completed, MO vectors stored
|
||||||
|
and all information is still in the RTDB
|
||||||
|
*/
|
||||||
|
|
||||||
|
int geom, basis; // handles
|
||||||
|
bool status;
|
||||||
|
char title[255];
|
||||||
|
|
||||||
|
bool odbug;
|
||||||
|
bool ocosmo;
|
||||||
|
bool osome;
|
||||||
|
|
||||||
|
status = rtdb_parallel(true); // Broadcast reads to all processes
|
||||||
|
ecce_print_module_entry("gradients");
|
||||||
|
|
||||||
|
// Extract high level info from the data-base setting defaults
|
||||||
|
|
||||||
|
if (!rtdb_cget(rtdb, "title", 1, title)) strncpy(title, " ", 4);
|
||||||
|
if (!geom_create(geom, "geometry")) errquit("gradients: geom_create?", 0, GEOM_ERR);
|
||||||
|
if (!geom_rtdb_load(rtdb, geom, "geometry")) errquit("gradients: no geometry ", 0, GEOM_ERR);
|
||||||
|
if (!bas_create(basis, "ao basis")) errquit("gradients: bas_create?", 0, BASIS_ERR);
|
||||||
|
if (!bas_rtdb_load(rtdb, geom, basis, "ao basis")) errquit("gradients: no ao basis", 0, BASIS_ERR);
|
||||||
|
if (!int_normalize(rtdb,basis)) errquit("gradients: normalization failed", 911, INT_ERR);
|
||||||
|
|
||||||
|
/*
|
||||||
|
Figure out the numer of electrons from the required total
|
||||||
|
charge and the sum of nuclear charges
|
||||||
|
|
||||||
|
if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge))
|
||||||
|
$ charge = 0.0d0
|
||||||
|
*/
|
||||||
|
|
||||||
|
if (nodeid == 0) {
|
||||||
|
if (util_print("information", print_low)) {
|
||||||
|
util_print_centered(LuOut, "NWChem Gradients Module", 40, true);
|
||||||
|
fprintf(stdout, "%s", LuOut);
|
||||||
|
util_flush();
|
||||||
|
}
|
||||||
|
if (util_print("information", print_medium)) {
|
||||||
|
fprintf(stdout, "%s", LuOut);
|
||||||
|
if (title != " ") {
|
||||||
|
util_print_centered(LuOut, title, 40, false);
|
||||||
|
fprintf(stdout, "%s", LuOut);
|
||||||
|
}
|
||||||
|
util_flush(LuOut);
|
||||||
|
}
|
||||||
|
if (util_print("geometry", print_high)) {
|
||||||
|
if (!geom_print(geom)) {
|
||||||
|
errquit("gradients: geom_print ?", 0, GEOM_ERR);
|
||||||
|
}
|
||||||
|
util_flush(LuOut);
|
||||||
|
}
|
||||||
|
if (uitl_print("basis", print_high)) {
|
||||||
|
if (!bas_print(basis)) {
|
||||||
|
errquit("gradients: bas_print ?", 0, BASIS_ERR);
|
||||||
|
}
|
||||||
|
util_flush(LuOut);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
odbug = false;
|
||||||
|
odbug = odbug && ga_nodeid() == 0;
|
||||||
|
if (rtdb_get(rtdb,"slv:cosmo", mt_log, 1, ocosmo)) {
|
||||||
|
if (odbug) {
|
||||||
|
fprintf(stdout, "-cosmo- ... found in -gradients-%s %d",
|
||||||
|
ocosmo ? "true" : "false", ga_nodeid());
|
||||||
|
}
|
||||||
|
if (ocosmo) {
|
||||||
|
if (odbug) {
|
||||||
|
osome = true;
|
||||||
|
} else {
|
||||||
|
osome = false;
|
||||||
|
}
|
||||||
|
osome = osome && ga_nodeid() == 0;
|
||||||
|
if (odbug) {
|
||||||
|
fprintf(stdout, "-cosmo- ... found and .true. %s %d",
|
||||||
|
ocosmo ? "true" : "false", ga_nodeid());
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
if (odbug) {
|
||||||
|
fprintf(stdout, "-cosmo- ... found but .false. %s %d",
|
||||||
|
ocosmo ? "true" : "false", ga_nodeid());
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
if (odbug) {
|
||||||
|
fprintf(stdout, "-cosmo- not found in -gradients-");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
ga_sync();
|
||||||
|
|
||||||
|
// go for it ... finally ...
|
||||||
|
|
||||||
|
grad_force(rtdb, basis, geom);
|
||||||
|
|
||||||
|
// gradients is done destroy basis and geometry handles
|
||||||
|
// (e.g., preserve the memory available to other modules!!)
|
||||||
|
|
||||||
|
if ( !(bas_destroy(basis) && geom_destroy(geom)) ) {
|
||||||
|
errquit("gradients:error destroying geom and basis handles",911, GEOM_ERR);
|
||||||
|
}
|
||||||
|
|
||||||
|
ecce_print_module_exit("gradients","ok");
|
||||||
|
|
||||||
|
return true;
|
||||||
|
}
|
||||||
35
src/gradients/scf_gradient.c
Normal file
35
src/gradients/scf_gradient.c
Normal file
|
|
@ -0,0 +1,35 @@
|
||||||
|
#include <stdbool.h>
|
||||||
|
|
||||||
|
|
||||||
|
#include "../rtdb/rtdb.h"
|
||||||
|
#include "../util/errquit.h"
|
||||||
|
|
||||||
|
bool mcscf_gradient(int rtdb) {
|
||||||
|
if (!mcscf(rtdb)) {
|
||||||
|
errquit("mcscf_gradient: mcscf energy failed", 0, CALC_ERR);
|
||||||
|
}
|
||||||
|
|
||||||
|
util_print_push();
|
||||||
|
util_print_rtdb_load(rtdb,"mcscf");
|
||||||
|
if(!gradients(rtdb)) {
|
||||||
|
errquit("mcscf_gradient: gradients failed", 0, CALC_ERR);
|
||||||
|
}
|
||||||
|
util_print_pop();
|
||||||
|
|
||||||
|
return true;
|
||||||
|
}
|
||||||
|
|
||||||
|
bool scf_gradient(int rtdb) {
|
||||||
|
|
||||||
|
if (!scf(rtdb)) {
|
||||||
|
errquit("scf_gradient: scf energy failed", 0, CALC_ERR);
|
||||||
|
}
|
||||||
|
util_print_push();
|
||||||
|
util_print_rtdb_load(rtdb, "scf");
|
||||||
|
if (!gradients(rtdb)) {
|
||||||
|
errquit("scf_gradient: gradients failed", 0, CALC_ERR);
|
||||||
|
}
|
||||||
|
util_print_pop();
|
||||||
|
|
||||||
|
return true;
|
||||||
|
}
|
||||||
293
src/nwchem.c
293
src/nwchem.c
|
|
@ -28,50 +28,51 @@
|
||||||
int32_t IO_CODE;
|
int32_t IO_CODE;
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
// $Id$
|
/*
|
||||||
|
$Id$
|
||||||
|
|
||||||
// ======================================================================================================
|
=====================================================================================================
|
||||||
//> \mainpage Northwest Computational Chemistry Package (NWChem) 7.0.2
|
\mainpage Northwest Computational Chemistry Package (NWChem) 7.0.2
|
||||||
//>
|
|
||||||
//> NWChem is an open-source computational chemistry package distributed under the terms of
|
|
||||||
//> the Educational Community License (ECL) 2.0
|
|
||||||
//>
|
|
||||||
//> This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory,
|
|
||||||
//> a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under
|
|
||||||
//> Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy
|
|
||||||
//> Office of Biological and Environmental Research, Office of Basic Energy Science, and the Office of
|
|
||||||
//> Advanced Scientific Computing.
|
|
||||||
//>
|
|
||||||
//> Licensed under the Educational Community License, Version 2.0 (the "License"); you may
|
|
||||||
//> not use this file except in compliance with the License. You may obtain a copy of the
|
|
||||||
//> License at <a href="https://opensource.org/licenses/ECL-2.0">https://opensource.org/licenses/ECL-2.0</a>.
|
|
||||||
//>
|
|
||||||
//> Unless required by applicable law or agreed to in writing, software distributed under the
|
|
||||||
//> License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND,
|
|
||||||
//> either express or implied. See the License for the specific language governing
|
|
||||||
//> permissions and limitations under the License.
|
|
||||||
//>
|
|
||||||
//> Further information, including user documentation and forums, may be found at
|
|
||||||
//> <a href="http://www.nwchem-sw.org/">http://www.nwchem-sw.org/</a>. Alternatively,
|
|
||||||
//> the paper
|
|
||||||
//>
|
|
||||||
//> * M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam,
|
|
||||||
//> D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong (2010)<br>
|
|
||||||
//> "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"<br>
|
|
||||||
//> <I>Computer Physics Communications</I>, <b>181</b>, 1477–1489, DOI: <a href="https://doi.org/10.1016/j.cpc.2010.04.018">10.1016/j.cpc.2010.04.018</a>
|
|
||||||
//>
|
|
||||||
//> provides details on the codes capabilities.
|
|
||||||
//>
|
|
||||||
//> Copyright (c) 1994-2020 Pacific Northwest National Laboratory, Battelle Memorial Institute
|
|
||||||
//>
|
|
||||||
//> Environmental Molecular Sciences Laboratory (EMSL)<br>
|
|
||||||
//> Pacific Northwest National Laboratory<br>
|
|
||||||
//> Richland, WA 99352
|
|
||||||
|
|
||||||
// ======================================================================================================
|
NWChem is an open-source computational chemistry package distributed under the terms of
|
||||||
|
the Educational Community License (ECL) 2.0
|
||||||
|
|
||||||
|
This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory,
|
||||||
|
a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under
|
||||||
|
Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy
|
||||||
|
Office of Biological and Environmental Research, Office of Basic Energy Science, and the Office of
|
||||||
|
Advanced Scientific Computing.
|
||||||
|
|
||||||
int main(){
|
Licensed under the Educational Community License, Version 2.0 (the "License"); you may
|
||||||
|
not use this file except in compliance with the License. You may obtain a copy of the
|
||||||
|
License at <a href="https://opensource.org/licenses/ECL-2.0">https://opensource.org/licenses/ECL-2.0</a>.
|
||||||
|
|
||||||
|
Unless required by applicable law or agreed to in writing, software distributed under the
|
||||||
|
License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND,
|
||||||
|
either express or implied. See the License for the specific language governing
|
||||||
|
permissions and limitations under the License.
|
||||||
|
|
||||||
|
Further information, including user documentation and forums, may be found at
|
||||||
|
<a href="http://www.nwchem-sw.org/">http://www.nwchem-sw.org/</a>. Alternatively,
|
||||||
|
the paper
|
||||||
|
|
||||||
|
* M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam,
|
||||||
|
D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong (2010)<br>
|
||||||
|
"NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"<br>
|
||||||
|
<I>Computer Physics Communications</I>, <b>181</b>, 1477–1489, DOI: <a href="https://doi.org/10.1016/j.cpc.2010.04.018">10.1016/j.cpc.2010.04.018</a>
|
||||||
|
|
||||||
|
provides details on the codes capabilities.
|
||||||
|
|
||||||
|
Copyright (c) 1994-2020 Pacific Northwest National Laboratory, Battelle Memorial Institute
|
||||||
|
|
||||||
|
Environmental Molecular Sciences Laboratory (EMSL)<br>
|
||||||
|
Pacific Northwest National Laboratory<br>
|
||||||
|
Richland, WA 99352
|
||||||
|
|
||||||
|
=====================================================================================================
|
||||||
|
*/
|
||||||
|
|
||||||
|
int main(int argc, char *argv[]) {
|
||||||
char input_filename[nw_max_path_len], rtdb_name[nw_max_path_len];
|
char input_filename[nw_max_path_len], rtdb_name[nw_max_path_len];
|
||||||
double total_wall, total_cpu;
|
double total_wall, total_cpu;
|
||||||
#ifdef USE_OFFLOAD
|
#ifdef USE_OFFLOAD
|
||||||
|
|
@ -150,20 +151,21 @@ int main(){
|
||||||
errquit('nwchem.F: ma_init failed (ga_uses_ma=F)',911, MA_ERR);
|
errquit('nwchem.F: ma_init failed (ga_uses_ma=F)',911, MA_ERR);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
/*
|
||||||
|
Touch OpenMP here so that any runtime initialization happens up-front.
|
||||||
|
This ensures that any printout that the OpenMP runtime generates,
|
||||||
|
such as affinity information, appears at the top of the output file.
|
||||||
|
Otherwise, it might not appear until e.g. the CCSD module, at which
|
||||||
|
point it will pollute the output file in an undesirable way.
|
||||||
|
|
||||||
// Touch OpenMP here so that any runtime initialization happens up-front.
|
Do not move this in front of GA/MPI/TCGMSG initialization, since the
|
||||||
// This ensures that any printout that the OpenMP runtime generates,
|
OpenMP runtime may inherit affinity information from MPI that is only
|
||||||
// such as affinity information, appears at the top of the output file.
|
determined during MPI initialization.
|
||||||
// Otherwise, it might not appear until e.g. the CCSD module, at which
|
|
||||||
// point it will pollute the output file in an undesirable way.
|
|
||||||
|
|
||||||
// Do not move this in front of GA/MPI/TCGMSG initialization, since the
|
Format definition is outside of preprocessor protection to ensure the
|
||||||
// OpenMP runtime may inherit affinity information from MPI that is only
|
label is not accidentally reused, since that will not be caught by
|
||||||
// determined during MPI initialization.
|
testing that does not enable OpenMP.
|
||||||
|
*/
|
||||||
// Format definition is outside of preprocessor protection to ensure the
|
|
||||||
// label is not accidentally reused, since that will not be caught by
|
|
||||||
// testing that does not enable OpenMP.
|
|
||||||
|
|
||||||
g99 format(2x, 'NWChem w/ OpenMP: Maximum threads = ',i4);
|
g99 format(2x, 'NWChem w/ OpenMP: Maximum threads = ',i4);
|
||||||
#if defined(USE_OPENMP){
|
#if defined(USE_OPENMP){
|
||||||
|
|
@ -192,27 +194,27 @@ int main(){
|
||||||
errquit('nwchem.cpp: ma_set_numalign failed', 911, MA_ERR);
|
errquit('nwchem.cpp: ma_set_numalign failed', 911, MA_ERR);
|
||||||
}
|
}
|
||||||
|
|
||||||
|
/*
|
||||||
//old:------------------------------------------------------- START ---------
|
old:------------------------------------------------------- START ---------
|
||||||
//old:C GA allocations come out of MA space, so lump them together
|
old:C GA allocations come out of MA space, so lump them together
|
||||||
//old:C and let MA impose the limits on GA sizes instead of actually
|
old:C and let MA impose the limits on GA sizes instead of actually
|
||||||
//old:C using the global limit.
|
old:C using the global limit.
|
||||||
//old:C
|
old:C
|
||||||
//old: if ( ga_uses_ma() ) then
|
old: if ( ga_uses_ma() ) then
|
||||||
//old: if (.not. ma_init(mt_dbl, stack, heap+global))
|
old: if (.not. ma_init(mt_dbl, stack, heap+global))
|
||||||
//old: $ call errquit('nwchem: ma_init failed', -1)
|
old: $ call errquit('nwchem: ma_init failed', -1)
|
||||||
//old: call ga_initialize
|
old: call ga_initialize
|
||||||
//old:C
|
old:C
|
||||||
//old:C GA allocations are separate from MA, so the separate limit
|
old:C GA allocations are separate from MA, so the separate limit
|
||||||
//old:C must be enforced. Note GA only understands bytes.
|
old:C must be enforced. Note GA only understands bytes.
|
||||||
//old:C
|
old:C
|
||||||
//old: else
|
old: else
|
||||||
//old: if (.not. ma_init(mt_dbl, stack, heap))
|
old: if (.not. ma_init(mt_dbl, stack, heap))
|
||||||
//old: $ call errquit('nwchem: ma_init failed', -1)
|
old: $ call errquit('nwchem: ma_init failed', -1)
|
||||||
//old: call ga_initialize_ltd(ma_sizeof(mt_dbl, global, mt_byte) )
|
old: call ga_initialize_ltd(ma_sizeof(mt_dbl, global, mt_byte) )
|
||||||
//old: endif
|
old: endif
|
||||||
//old:------------------------------------------------------- END -----------
|
old:------------------------------------------------------- END -----------
|
||||||
|
*/
|
||||||
//*** call nxtval_ga_initialize()
|
//*** call nxtval_ga_initialize()
|
||||||
|
|
||||||
// Trap SIGFPE after GA to override handler
|
// Trap SIGFPE after GA to override handler
|
||||||
|
|
@ -401,3 +403,148 @@ int main(){
|
||||||
|
|
||||||
return 0;
|
return 0;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/*
|
||||||
|
void nwchem_head_info(char* argv[]) {
|
||||||
|
|
||||||
|
int ierr, num_procs, nodeid;
|
||||||
|
|
||||||
|
ierr = MPI_Init(&argc, &argv);
|
||||||
|
|
||||||
|
ierr = MPI_Comm_rank(MPI_COMM_WORLD, &nodeid);
|
||||||
|
ierr = MPI_Comm_size(MPI_COMM_WORLD, &num_procs);
|
||||||
|
|
||||||
|
ierr = MPI_Finalize();
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
FILE *fptr;
|
||||||
|
time_t timer;
|
||||||
|
struct tm* tm_info;
|
||||||
|
|
||||||
|
char compiled[] = __TIMESTAMP__;
|
||||||
|
char nwchem_rev[] = VERSION;
|
||||||
|
char branch[] = NWCHEM_BRANCH;
|
||||||
|
char *raw_srcdir = realpath(argv[0], NULL);
|
||||||
|
|
||||||
|
char c, hostname[80], executable[nw_max_path_len], date[26], input_filename[nw_max_path_len];
|
||||||
|
char ga_rev[nw_max_path_len], srcdir[nw_max_path_len], thing[32][nw_max_path_len], *ptr;
|
||||||
|
char rtdb_name[nw_max_path_len], file_prefix[nw_max_path_len], folder_prefix[nw_max_path_len];
|
||||||
|
char cstart[10];
|
||||||
|
int host_return, i, depth, nproc;
|
||||||
|
|
||||||
|
strncpy(input_filename, argv[1], nw_max_path_len-1);
|
||||||
|
|
||||||
|
printf(" argument 1 = %s\n\n", input_filename);
|
||||||
|
// printf("%.*s", 30, "=================");
|
||||||
|
//printf("%0*d\n", 20, 0);
|
||||||
|
printf("\n\n==============================");
|
||||||
|
printf(" echo of input deck ");
|
||||||
|
printf("==============================\n");
|
||||||
|
|
||||||
|
// Open file
|
||||||
|
fptr = fopen(input_filename, "r");
|
||||||
|
if (fptr == NULL)
|
||||||
|
{
|
||||||
|
printf("Cannot open file \n");
|
||||||
|
exit(0);
|
||||||
|
}
|
||||||
|
|
||||||
|
// Read contents from file
|
||||||
|
c = fgetc(fptr);
|
||||||
|
while (c != EOF)
|
||||||
|
{
|
||||||
|
printf("%c", c);
|
||||||
|
c = fgetc(fptr);
|
||||||
|
}
|
||||||
|
|
||||||
|
// Close file
|
||||||
|
fclose(fptr);
|
||||||
|
|
||||||
|
printf("\n==========================================");
|
||||||
|
printf("======================================\n\n\n\n\n\n\n");
|
||||||
|
|
||||||
|
// Printing hostname
|
||||||
|
host_return = gethostname(hostname, sizeof(hostname));
|
||||||
|
if (host_return == -1) errquit("nwchem: failed to get hostname", 0, 10);
|
||||||
|
|
||||||
|
// Printing program
|
||||||
|
strncpy(executable, argv[0], nw_max_path_len-1);
|
||||||
|
|
||||||
|
// Printing current date
|
||||||
|
timer = time(NULL);
|
||||||
|
tm_info = localtime(&timer);
|
||||||
|
strftime(date, 30, "%a %b %d %H:%M:%S %Y", tm_info);
|
||||||
|
|
||||||
|
// Reformatting compilation date
|
||||||
|
ptr = compiled;
|
||||||
|
while (*ptr) {
|
||||||
|
if (*ptr == ' ')
|
||||||
|
*ptr = '_';
|
||||||
|
ptr++;
|
||||||
|
}
|
||||||
|
|
||||||
|
// Getting top-level source folder
|
||||||
|
depth = 0;
|
||||||
|
ptr = strtok(raw_srcdir, "/");
|
||||||
|
while (ptr != NULL) {
|
||||||
|
strcpy(thing[depth], ptr);
|
||||||
|
ptr = strtok(NULL, "/");
|
||||||
|
depth++;
|
||||||
|
}
|
||||||
|
|
||||||
|
depth -= 3;
|
||||||
|
i = 0;
|
||||||
|
srcdir[0] = '\0';
|
||||||
|
while (i < depth) {
|
||||||
|
strcat(srcdir, "/");
|
||||||
|
strcat(srcdir, thing[i+1]);
|
||||||
|
i++;
|
||||||
|
}
|
||||||
|
|
||||||
|
// Getting release info (OLD)
|
||||||
|
/*#ifdef RELEASE
|
||||||
|
#define NWCHEM_BRANCH "7.0.2"
|
||||||
|
#else
|
||||||
|
#define NWCHEM_BRANCH "Development"
|
||||||
|
#endif/*
|
||||||
|
|
||||||
|
// Printing GA info
|
||||||
|
strncpy(ga_rev, "5.7.2", 79);
|
||||||
|
|
||||||
|
snprintf(file_prefix, 79, "%s.", "eu_hdehp_cmpx");
|
||||||
|
|
||||||
|
strncpy(folder_prefix, "./perm", nw_max_path_len-2);
|
||||||
|
snprintf(rtdb_name, nw_max_path_len, "%s/%sdb", folder_prefix, file_prefix);
|
||||||
|
|
||||||
|
strncpy(cstart, "startup", 9);
|
||||||
|
|
||||||
|
#if defined(MPI)
|
||||||
|
MPI_Comm_size(MPI_COMM_WORLD, &nproc);
|
||||||
|
#elif defined(_OPENMP)
|
||||||
|
nproc = omp_get_num_threads();
|
||||||
|
#else
|
||||||
|
nproc = 1;
|
||||||
|
#endif
|
||||||
|
|
||||||
|
printf(" Job information\n");
|
||||||
|
printf(" ---------------\n");
|
||||||
|
printf(" hostname = %s\n", hostname);
|
||||||
|
printf(" program = %s\n", executable);
|
||||||
|
printf(" date = %s\n\n", date);
|
||||||
|
|
||||||
|
printf(" compiled = %s\n", compiled);
|
||||||
|
printf(" source = %s\n", srcdir);
|
||||||
|
printf(" nwchem branch = %s\n", branch);
|
||||||
|
printf(" nwchem revision = %s\n", nwchem_rev);
|
||||||
|
printf(" ga revision = %s\n", ga_rev);
|
||||||
|
printf(" use scalapack = %s\n", util_scalapack_info() ? "T" : "F");
|
||||||
|
printf(" input = %s\n", input_filename);
|
||||||
|
printf(" prefix = %s\n", file_prefix);
|
||||||
|
printf(" data base = %s\n", rtdb_name);
|
||||||
|
printf(" status = %s\n", cstart);
|
||||||
|
printf(" nproc = %8d\n", nproc);
|
||||||
|
printf(" time left = %6ds\n", util_batch_job_time_remaining());
|
||||||
|
*/
|
||||||
|
|
||||||
|
|
|
||||||
39
src/rtdb/Makefile
Normal file
39
src/rtdb/Makefile
Normal file
|
|
@ -0,0 +1,39 @@
|
||||||
|
|
||||||
|
LIBRARY = libnwcutil.a
|
||||||
|
LIBRARIES += $(LIBRARY)
|
||||||
|
|
||||||
|
OBJ_OPTIMIZE += rtdb.o rtdb_seq.o context.o
|
||||||
|
|
||||||
|
HEADERS = context.h rtdb.h rtdb.cray.h
|
||||||
|
|
||||||
|
LIB_TARGETS = test test.o rtdbtest rtdbtest.o interact context davetest \
|
||||||
|
context.o davetest.o interact.o rtdb_par_f2c.o \
|
||||||
|
cntx.o cntx testgr.o testgr
|
||||||
|
|
||||||
|
TEST_LIBS = $(LIBRARY) $(LIBS)
|
||||||
|
|
||||||
|
$(LIBRARY): $(LIB_TARGETS)
|
||||||
|
|
||||||
|
davetest: davetest.o $(LIBRARY_PATH)
|
||||||
|
$(CC) $(CFLAGS) $(LDFLAGS) -o $@ davetest.o $(LIBS)
|
||||||
|
|
||||||
|
cntx: cntx.o $(LIBRARY_PATH)
|
||||||
|
$(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ $(LIBS)
|
||||||
|
|
||||||
|
interact: interact.o $(LIBRARY_PATH)
|
||||||
|
$(CC) $(CFLAGS) $(LDFLAGS) -o $@ interact.o $(LIBRARY_PATH) -lglobal -ltcgmsg -lm
|
||||||
|
|
||||||
|
test: test.o $(LIBRARY_PATH)
|
||||||
|
$(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ $(LIBS)
|
||||||
|
|
||||||
|
testgr: testgr.o $(LIBRARY_PATH)
|
||||||
|
$(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ $(LIBS)
|
||||||
|
|
||||||
|
rtdbtest: rtdbtest.o $(LIBRARY_PATH)
|
||||||
|
$(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ -lm $(LIBS)
|
||||||
|
|
||||||
|
rtdbpartest: rtdb_par_test.o $(LIBRARY)
|
||||||
|
$(CC) $(CFLAGS) -o $@ rtdb_par_test.o $(TEST_LIBS)
|
||||||
|
|
||||||
|
context: context.o $(LIBRARY)
|
||||||
|
$(CC) $(CFLAGS) -o $@ context.o $(TEST_LIBS)
|
||||||
210
src/rtdb/context.c
Normal file
210
src/rtdb/context.c
Normal file
|
|
@ -0,0 +1,210 @@
|
||||||
|
/*$Id$*/
|
||||||
|
#include <stdio.h>
|
||||||
|
#include <stdlib.h>
|
||||||
|
#include <string.h>
|
||||||
|
#include "rtdb.h"
|
||||||
|
#include "macdecls.h"
|
||||||
|
#include "misc.h"
|
||||||
|
|
||||||
|
#define MAX_CLEN 4096
|
||||||
|
static char context[MAX_CLEN];
|
||||||
|
|
||||||
|
int context_set(const char *string)
|
||||||
|
{
|
||||||
|
if (strlen(string) < sizeof(context)) {
|
||||||
|
(void) strcpy(context, string);
|
||||||
|
return 1;
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
fprintf(stderr, "context_set: string too long? %s\n", string);
|
||||||
|
fflush(stderr);
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
char *context_get(void)
|
||||||
|
{
|
||||||
|
return strdup(context);
|
||||||
|
}
|
||||||
|
|
||||||
|
int context_rtdb_store(int rtdb)
|
||||||
|
{
|
||||||
|
return rtdb_put(rtdb, "Context", MT_CHAR, strlen(context)+1, context);
|
||||||
|
}
|
||||||
|
|
||||||
|
int context_rtdb_load(int rtdb)
|
||||||
|
{
|
||||||
|
return rtdb_get(rtdb, "Context", MT_CHAR, sizeof(context), context);
|
||||||
|
}
|
||||||
|
|
||||||
|
int context_push(const char *string)
|
||||||
|
{
|
||||||
|
int clen = strlen(context);
|
||||||
|
int slen = strlen(string);
|
||||||
|
|
||||||
|
if (slen+clen+2 >= sizeof(context)) {
|
||||||
|
fprintf(stderr, "context_push: static dimension of context too small\n");
|
||||||
|
fprintf(stderr, "context_push: current = %s\n", context);
|
||||||
|
fprintf(stderr, "context_push: pushing = %s\n", string);
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
(void) strcpy(context+clen, string);
|
||||||
|
(void) strcpy(context+clen+slen, ":");
|
||||||
|
return 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
int context_pop(const char *string)
|
||||||
|
{
|
||||||
|
int clen = strlen(context);
|
||||||
|
int slen = strlen(string);
|
||||||
|
|
||||||
|
if (clen)
|
||||||
|
clen--; /* Trailing colon */
|
||||||
|
|
||||||
|
if (slen <= clen && strncmp(context+clen-slen, string, slen) == 0) {
|
||||||
|
context[clen-slen] = 0;
|
||||||
|
return 1;
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
fprintf(stderr, "context_pop: current = %s\n", context);
|
||||||
|
fprintf(stderr, "context_pop: popping = %s\n", string);
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
int context_rtdb_match(int rtdb, const char *name, int reslen,
|
||||||
|
char *result)
|
||||||
|
{
|
||||||
|
char buf[MAX_CLEN];
|
||||||
|
int blen = strlen(context);
|
||||||
|
|
||||||
|
if (blen+strlen(name)+1 > sizeof(buf)) {
|
||||||
|
fprintf(stderr, "context_rtdb_match: buffer size exceeded\n");
|
||||||
|
fprintf(stderr, "context_rtdb_match: current = %s\n", context);
|
||||||
|
fprintf(stderr, "context_rtdb_match: pushing = %s\n", name);
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
strcpy(buf, context);
|
||||||
|
|
||||||
|
while (1) {
|
||||||
|
int ma_type, nelem;
|
||||||
|
char date[26];
|
||||||
|
|
||||||
|
/* Append name to current context */
|
||||||
|
|
||||||
|
(void) strcpy(buf+blen, name);
|
||||||
|
|
||||||
|
if (rtdb_get_info(rtdb, buf, &ma_type, &nelem, date)) {
|
||||||
|
if (ma_type == MT_CHAR) {
|
||||||
|
if (!rtdb_get(rtdb, buf, ma_type, reslen, result)) {
|
||||||
|
fprintf(stderr, "context_rtdb_match: rtdb_get failed?\n");
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
reslen = strlen(result);
|
||||||
|
if (result[reslen-1] == '\n') /* Fortran cput appends an unwanted CR */
|
||||||
|
result[reslen-1] = 0;
|
||||||
|
return 1;
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
fprintf(stderr, "context_rtdb_match: found %s but is wrong type\n",
|
||||||
|
name);
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
|
||||||
|
/* Did not find entry ... pop the context stack */
|
||||||
|
|
||||||
|
if (!blen)
|
||||||
|
return 0; /* Stack is alredy empty */
|
||||||
|
|
||||||
|
blen--;
|
||||||
|
while (--blen > 0)
|
||||||
|
if (buf[blen] == ':')
|
||||||
|
break;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
return 1; /* Never executed */
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
int context_prefix(const char *name, char *result, int result_len)
|
||||||
|
{
|
||||||
|
if ((strlen(name)+strlen(context)+1) > result_len) {
|
||||||
|
fprintf(stderr, "constant_prefix: result too short\n");
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
strcpy(result,context);
|
||||||
|
strcpy(result+strlen(context),name);
|
||||||
|
|
||||||
|
return 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
/*
|
||||||
|
static void context_print()
|
||||||
|
{
|
||||||
|
printf("context = -%s-\n", context);
|
||||||
|
}
|
||||||
|
int main()
|
||||||
|
{
|
||||||
|
int rtdb;
|
||||||
|
char *cntx;
|
||||||
|
|
||||||
|
(void) MA_initialize(MT_CHAR, -1, -1);
|
||||||
|
|
||||||
|
if (!rtdb_open("test.db", "unknown", &rtdb))
|
||||||
|
error("testcontext: open failed on %s\n", "test.db");
|
||||||
|
|
||||||
|
context_print();
|
||||||
|
if (!context_push("optimize"))
|
||||||
|
error("context push failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
if (!context_push("scf"))
|
||||||
|
error("context push failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
if (!context_push("rhf"))
|
||||||
|
error("context push failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
if (!context_push("pcg"))
|
||||||
|
error("context push failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
|
||||||
|
(void) context_store(rtdb);
|
||||||
|
|
||||||
|
(void) context_set("");
|
||||||
|
|
||||||
|
(void) context_print();
|
||||||
|
|
||||||
|
if (!context_load(rtdb))
|
||||||
|
error("context_load: failed %d\n", 0);
|
||||||
|
|
||||||
|
(void) context_print();
|
||||||
|
|
||||||
|
cntx = context_get();
|
||||||
|
printf("context from get = %s\n", cntx);
|
||||||
|
|
||||||
|
if (context_pop("scf"))
|
||||||
|
error("context pop succeeded %d\n", 0);
|
||||||
|
if (!context_pop("pcg"))
|
||||||
|
error("context pop failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
if (!context_pop("rhf"))
|
||||||
|
error("context pop failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
if (!context_pop("scf"))
|
||||||
|
error("context pop failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
if (!context_pop("optimize"))
|
||||||
|
error("context pop failed %d\n", 0);
|
||||||
|
context_print();
|
||||||
|
|
||||||
|
(void) rtdb_close(rtdb, "delete");
|
||||||
|
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
*/
|
||||||
14
src/rtdb/context.h
Normal file
14
src/rtdb/context.h
Normal file
|
|
@ -0,0 +1,14 @@
|
||||||
|
/*$Id$*/
|
||||||
|
int context_set(const char *);
|
||||||
|
char *context_get(void);
|
||||||
|
int context_rtdb_store(int);
|
||||||
|
int context_rtdb_load(int);
|
||||||
|
int context_push(const char *);
|
||||||
|
int context_pop(const char *);
|
||||||
|
int context_rtdb_match(int, const char *, int, char *);
|
||||||
|
int context_prefix(const char *, char *, int);
|
||||||
|
|
||||||
|
|
||||||
|
#if defined(CRAY) || defined(WIN32)
|
||||||
|
#include "rtdb.cray.h"
|
||||||
|
#endif
|
||||||
15
src/rtdb/davetest.c
Normal file
15
src/rtdb/davetest.c
Normal file
|
|
@ -0,0 +1,15 @@
|
||||||
|
|
||||||
|
|
||||||
|
int main(int argc, char *argv[]) {
|
||||||
|
|
||||||
|
char name[128];
|
||||||
|
int rtdb;
|
||||||
|
int crap;
|
||||||
|
|
||||||
|
strncpy(name, "h2o.db", 12);
|
||||||
|
|
||||||
|
pbeinf();
|
||||||
|
|
||||||
|
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
26
src/rtdb/rtdb.cray.h
Normal file
26
src/rtdb/rtdb.cray.h
Normal file
|
|
@ -0,0 +1,26 @@
|
||||||
|
|
||||||
|
/*$Id$*/
|
||||||
|
#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__)
|
||||||
|
#define context_pop_ CONTEXT_POP
|
||||||
|
#define context_prefix_ CONTEXT_PREFIX
|
||||||
|
#define context_push_ CONTEXT_PUSH
|
||||||
|
#define context_rtdb_load_ CONTEXT_RTDB_LOAD
|
||||||
|
#define context_rtdb_match_ CONTEXT_RTDB_MATCH
|
||||||
|
#define context_rtdb_store_ CONTEXT_RTDB_STORE
|
||||||
|
#define context_set_ CONTEXT_SET
|
||||||
|
#define context_get_ CONTEXT_GET
|
||||||
|
#define rtdb_cget_ RTDB_CGET
|
||||||
|
#define rtdb_close_ RTDB_CLOSE
|
||||||
|
#define rtdb_cput_ RTDB_CPUT
|
||||||
|
#define rtdb_delete_ RTDB_DELETE
|
||||||
|
#define rtdb_first_ RTDB_FIRST
|
||||||
|
#define rtdb_get_ RTDB_GET
|
||||||
|
#define rtdb_get_info_ RTDB_GET_INFO
|
||||||
|
#define rtdb_ma_get_ RTDB_MA_GET
|
||||||
|
#define rtdb_next_ RTDB_NEXT
|
||||||
|
#define rtdb_open_ RTDB_OPEN
|
||||||
|
#define rtdb_parallel_ RTDB_PARALLEL
|
||||||
|
#define rtdb_put_ RTDB_PUT
|
||||||
|
#define rtdb_print_ RTDB_PRINT
|
||||||
|
#define rtdb_print_usage_ RTDB_PRINT_USAGE
|
||||||
|
#endif
|
||||||
32
src/rtdb/testgr.c
Normal file
32
src/rtdb/testgr.c
Normal file
|
|
@ -0,0 +1,32 @@
|
||||||
|
#include <stdbool.h>
|
||||||
|
|
||||||
|
#include "rtdb.h"
|
||||||
|
|
||||||
|
|
||||||
|
int main(int argc, char *argv[]) {
|
||||||
|
|
||||||
|
int rtdb, ma_handle, ma_index;
|
||||||
|
int itest[3], ibuf[3];
|
||||||
|
float ftest[4], fbuf[4];
|
||||||
|
double dtest[5], dbuf[5];
|
||||||
|
char cbuf[4][20], ccbuf[4][20];
|
||||||
|
char name[20], rtdb_fname[20];
|
||||||
|
char date[26];
|
||||||
|
bool status;
|
||||||
|
int type, nelem, i;
|
||||||
|
|
||||||
|
itest = {1, 2, 3};
|
||||||
|
ftest = {1.0, 2.0, 3.0, 4.0};
|
||||||
|
dtest = {1.0, 2.0, 3.0, 4.0, 5.0};
|
||||||
|
|
||||||
|
cbuf[0] = "Have";
|
||||||
|
cbuf[1] = "a";
|
||||||
|
cbuf[2] = "nice";
|
||||||
|
cbuf[3] = "day, Robert!";
|
||||||
|
|
||||||
|
pbeginf();
|
||||||
|
if (!ma_init(MT_DBL, -1, -1)) exit;
|
||||||
|
ga_initialize()
|
||||||
|
|
||||||
|
|
||||||
|
}
|
||||||
11
src/util/global.h
Normal file
11
src/util/global.h
Normal file
|
|
@ -0,0 +1,11 @@
|
||||||
|
#ifndef _GLOBAL_H
|
||||||
|
#define _GLOBAL_H
|
||||||
|
|
||||||
|
const int MT_DBL = 8;
|
||||||
|
const int MT_INT = 4;
|
||||||
|
|
||||||
|
int nodeid();
|
||||||
|
|
||||||
|
double *dbl_mb;
|
||||||
|
|
||||||
|
#endif
|
||||||
12
src/util/printlevels.h
Normal file
12
src/util/printlevels.h
Normal file
|
|
@ -0,0 +1,12 @@
|
||||||
|
#ifndef _PRINTLEVELS_H
|
||||||
|
#define _PRINTLEVELS_H
|
||||||
|
|
||||||
|
const int print_none = 0;
|
||||||
|
const int print_low = 10;
|
||||||
|
const int print_medium = 20;
|
||||||
|
const int print_high = 30;
|
||||||
|
const int print_debug = 100;
|
||||||
|
const int print_default = print_medium;
|
||||||
|
const int print_never = 1000000;
|
||||||
|
|
||||||
|
#endif
|
||||||
56
src/util/stdio.h
Normal file
56
src/util/stdio.h
Normal file
|
|
@ -0,0 +1,56 @@
|
||||||
|
#ifndef _USER_STDIO_H
|
||||||
|
#define _USER_STDIO_H
|
||||||
|
//:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||||||
|
// NAME
|
||||||
|
// stdio -- define logical units for standard I/O
|
||||||
|
//
|
||||||
|
// REVISION
|
||||||
|
// $Id$
|
||||||
|
//
|
||||||
|
// NOTES
|
||||||
|
// The common block must be initialized prior to using the I/O
|
||||||
|
// units. Currently the following points change these units:
|
||||||
|
//
|
||||||
|
// 1) Block data util_stdio_data [util_io.F] sets LuOut to 6 as a
|
||||||
|
// sensible default.
|
||||||
|
//
|
||||||
|
// 2) Function util_sgroup_set_ioname [util_sgroup.F] sets LuOut
|
||||||
|
// to a value based on the group number.
|
||||||
|
//
|
||||||
|
// 3) Function util_sgroup_unset_io [util_sgroup.F] closes LuOut.
|
||||||
|
//
|
||||||
|
// 4) Subroutine smd_group_set_io [smd_group.F] closes LuOut,
|
||||||
|
// resets it, and attaches it to a new file.
|
||||||
|
//
|
||||||
|
// 5) Subroutine smd_group_set_io_custom [smd_group.F] closes LuOut,
|
||||||
|
// resets it, and attaches it to a new file.
|
||||||
|
//
|
||||||
|
// 6) Subroutine smd_group_unset_io [smd_group.F] closes LuOut.
|
||||||
|
//
|
||||||
|
// This combination ensures that subgroup aware codes can arrange
|
||||||
|
// the I/O capabilities they need, while functionality that is
|
||||||
|
// not subgroup aware still works because of a proper default
|
||||||
|
// setting.
|
||||||
|
//:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||||||
|
//
|
||||||
|
// This way we do not have to worry about the
|
||||||
|
// initialization/termination
|
||||||
|
//
|
||||||
|
|
||||||
|
char LuOut[511];
|
||||||
|
|
||||||
|
#endif
|
||||||
|
//
|
||||||
|
// A potentially useful tidbit: On Cray machines, units
|
||||||
|
// 100, 101, and 102 are always assigned to stdin, stdout, and
|
||||||
|
// stderr. They differ from 5, 6, and 0 in that they cannot be
|
||||||
|
// OPENed, and will not exist according to INQUIRE. Consequently,
|
||||||
|
// 100+ will _always_ correspond to the unix stdio streams regardless
|
||||||
|
// of what the application may do with 5/6/0
|
||||||
|
//
|
||||||
|
// Also note that on Crays, all of these units are _assigned_ but not
|
||||||
|
// preconnected. That means if you try to call something like flush
|
||||||
|
// on a unit that you have not written to previously (implicitly
|
||||||
|
// opeining it), it causes a fatal error.
|
||||||
|
|
||||||
|
#endif
|
||||||
11
src/util/util.h
Normal file
11
src/util/util.h
Normal file
|
|
@ -0,0 +1,11 @@
|
||||||
|
#ifndef _UTIL_H
|
||||||
|
#define _UTIL_H
|
||||||
|
|
||||||
|
#include <stdbool.h>
|
||||||
|
#include "printlevels.h"
|
||||||
|
#include "util_maxlength.h"
|
||||||
|
|
||||||
|
const int nw_max_path_len = 255; // Maximum path len -> posix standard is what?
|
||||||
|
const int nw_max_path_len = MAXLENGTH; // Maximum path len -> posix standard is what?
|
||||||
|
|
||||||
|
#endif
|
||||||
Loading…
Add table
Add a link
Reference in a new issue