revert change to fft3d.cpp that breaks all PPPM styles (ed26d8ef) · Commits · 郑智淋 / lammps

src/KSPACE/fft3d.cpp

+16 −16

Original line number	Diff line number	Diff line
		@@ -103,18 +103,18 @@ void fft_3d(FFT_DATA in, FFT_DATA out, int flag, struct fft_plan_3d *plan)
		length = plan->length1;

		#if defined(FFT_MKL)
		if (flag == 1)
		if (flag == -1)
		DftiComputeForward(plan->handle_fast,data);
		else
		DftiComputeBackward(plan->handle_fast,data);
		#elif defined(FFT_FFTW3)
		if (flag == 1)
		if (flag == -1)
		theplan=plan->plan_fast_forward;
		else
		theplan=plan->plan_fast_backward;
		FFTW_API(execute_dft)(theplan,data,data);
		#else
		if (flag == 1)
		if (flag == -1)
		for (offset = 0; offset < total; offset += length)
		kiss_fft(plan->cfg_fast_forward,&data[offset],&data[offset]);
		else
		@@ -137,18 +137,18 @@ void fft_3d(FFT_DATA in, FFT_DATA out, int flag, struct fft_plan_3d *plan)
		length = plan->length2;

		#if defined(FFT_MKL)
		if (flag == 1)
		if (flag == -1)
		DftiComputeForward(plan->handle_mid,data);
		else
		DftiComputeBackward(plan->handle_mid,data);
		#elif defined(FFT_FFTW3)
		if (flag == 1)
		if (flag == -1)
		theplan=plan->plan_mid_forward;
		else
		theplan=plan->plan_mid_backward;
		FFTW_API(execute_dft)(theplan,data,data);
		#else
		if (flag == 1)
		if (flag == -1)
		for (offset = 0; offset < total; offset += length)
		kiss_fft(plan->cfg_mid_forward,&data[offset],&data[offset]);
		else
		@@ -171,18 +171,18 @@ void fft_3d(FFT_DATA in, FFT_DATA out, int flag, struct fft_plan_3d *plan)
		length = plan->length3;

		#if defined(FFT_MKL)
		if (flag == 1)
		if (flag == -1)
		DftiComputeForward(plan->handle_slow,data);
		else
		DftiComputeBackward(plan->handle_slow,data);
		#elif defined(FFT_FFTW3)
		if (flag == 1)
		if (flag == -1)
		theplan=plan->plan_slow_forward;
		else
		theplan=plan->plan_slow_backward;
		FFTW_API(execute_dft)(theplan,data,data);
		#else
		if (flag == 1)
		if (flag == -1)
		for (offset = 0; offset < total; offset += length)
		kiss_fft(plan->cfg_slow_forward,&data[offset],&data[offset]);
		else
		@@ -199,7 +199,7 @@ void fft_3d(FFT_DATA in, FFT_DATA out, int flag, struct fft_plan_3d *plan)

		// scaling if required

		if (flag == -1 && plan->scaled) {
		if (flag == 1 && plan->scaled) {
		norm = plan->norm;
		num = plan->normnum;
		#if defined(FFT_FFTW3)
		@@ -746,7 +746,7 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
		// data is just an array of 0.0

		#if defined(FFT_MKL)
		if (flag == 1) {
		if (flag == -1) {
		DftiComputeForward(plan->handle_fast,data);
		DftiComputeForward(plan->handle_mid,data);
		DftiComputeForward(plan->handle_slow,data);
		@@ -757,23 +757,23 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
		}
		#elif defined(FFT_FFTW3)
		FFTW_API(plan) theplan;
		if (flag == 1)
		if (flag == -1)
		theplan=plan->plan_fast_forward;
		else
		theplan=plan->plan_fast_backward;
		FFTW_API(execute_dft)(theplan,data,data);
		if (flag == 1)
		if (flag == -1)
		theplan=plan->plan_mid_forward;
		else
		theplan=plan->plan_mid_backward;
		FFTW_API(execute_dft)(theplan,data,data);
		if (flag == 1)
		if (flag == -1)
		theplan=plan->plan_slow_forward;
		else
		theplan=plan->plan_slow_backward;
		FFTW_API(execute_dft)(theplan,data,data);
		#else
		if (flag == 1) {
		if (flag == -1) {
		for (int offset = 0; offset < total1; offset += length1)
		kiss_fft(plan->cfg_fast_forward,&data[offset],&data[offset]);
		for (int offset = 0; offset < total2; offset += length2)
		@@ -793,7 +793,7 @@ void fft_1d_only(FFT_DATA data, int nsize, int flag, struct fft_plan_3d plan)
		// scaling if required
		// limit num to size of data

		if (flag == -1 && plan->scaled) {
		if (flag == 1 && plan->scaled) {
		norm = plan->norm;
		num = MIN(plan->normnum,nsize);
		#if defined(FFT_FFTW3)

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