From 1235823334de743e9b12e7e86087dc1c2b5c4fa3 Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Fri, 29 Nov 2024 03:07:18 +0100 Subject: [PATCH] refact for GPU --- input/hardware | 2 + src/GPU/cu_quack_module.f90 | 53 +++++++++++++++++++++ src/LR/phLR.f90 | 3 -- src/QuAcK/QuAcK.f90 | 10 +++- src/QuAcK/RQuAcK.f90 | 6 ++- src/QuAcK/read_hardware.f90 | 45 ++++++++++++++++++ src/RPA/RRPA.f90 | 12 +++-- src/RPA/phRRPA.f90 | 1 + src/{GPU => RPA}/phRRPA_GPU.f90 | 37 ++++++++++++++- src/cuda/src/ph_drpa_a_sing.cu | 2 + src/cuda/src/ph_drpa_tda_sing.c | 13 ++++-- src/make_ninja.py | 31 +++++++++---- src/mod/cu_quack_module.f90 | 82 --------------------------------- 13 files changed, 190 insertions(+), 107 deletions(-) create mode 100644 input/hardware create mode 100644 src/GPU/cu_quack_module.f90 create mode 100644 src/QuAcK/read_hardware.f90 rename src/{GPU => RPA}/phRRPA_GPU.f90 (80%) delete mode 100644 src/mod/cu_quack_module.f90 diff --git a/input/hardware b/input/hardware new file mode 100644 index 0000000..99c395a --- /dev/null +++ b/input/hardware @@ -0,0 +1,2 @@ +# if True (T), use GPU + F diff --git a/src/GPU/cu_quack_module.f90 b/src/GPU/cu_quack_module.f90 new file mode 100644 index 0000000..eba54a0 --- /dev/null +++ b/src/GPU/cu_quack_module.f90 @@ -0,0 +1,53 @@ +module cu_quack_module + + use, intrinsic :: iso_c_binding + + implicit none + +!#ifdef USE_GPU +! interface +! subroutine ph_drpa_tda_sing(nO, nBas, nS, eps, ERI, & +! Omega, X) bind(C, name = "ph_drpa_tda_sing") +! +! import c_int, c_double +! integer(c_int), intent(in), value :: nO, nBas, nS +! real(c_double), intent(in) :: eps(nBas) +! real(c_double), intent(in) :: ERI(nBas,nBas,nBas,nBas) +! real(c_double), intent(out) :: Omega(nS) +! real(c_double), intent(out) :: X(nS,nS) +! +! end subroutine ph_drpa_tda_sing +! end interface +!#else +! interface +! subroutine ph_drpa_tda_sing(nO, nBas, nS, eps, ERI, Omega, X) +! integer, intent(in) :: nO, nBas, nS +! double precision, intent(in) :: eps(nBas) +! double precision, intent(in) :: ERI(nBas,nBas,nBas,nBas) +! double precision, intent(out) :: Omega(nS) +! double precision, intent(out) :: X(nS,nS) +! end subroutine ph_drpa_tda_sing +! end interface +!#endif + + interface + + subroutine ph_drpa_tda_sing(nO, nBas, nS, eps, ERI, & + Omega, X) bind(C, name = "ph_drpa_tda_sing") + + import c_int, c_double + integer(c_int), intent(in), value :: nO, nBas, nS + real(c_double), intent(in) :: eps(nBas) + real(c_double), intent(in) :: ERI(nBas,nBas,nBas,nBas) + real(c_double), intent(out) :: Omega(nS) + real(c_double), intent(out) :: X(nS,nS) + + end subroutine ph_drpa_tda_sing + + end interface + + ! --- + +end module cu_quack_module + + diff --git a/src/LR/phLR.f90 b/src/LR/phLR.f90 index f3cb274..6457e27 100644 --- a/src/LR/phLR.f90 +++ b/src/LR/phLR.f90 @@ -39,10 +39,7 @@ subroutine phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(TDA) then XpY(:,:) = Aph(:,:) - !call wall_time(t1) call diagonalize_matrix(nS,XpY,Om) - !call wall_time(t2) - !print*, 'diag time on CPU (sec):', t2 - t1 XpY(:,:) = transpose(XpY(:,:)) XmY(:,:) = XpY(:,:) diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index e6e5865..9072904 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -44,6 +44,8 @@ program QuAcK logical :: reg_MP + logical :: use_gpu + integer :: maxSCF_CC,max_diis_CC double precision :: thresh_CC @@ -134,6 +136,12 @@ program QuAcK doACFDT,exchange_kernel,doXBS, & dophBSE,dophBSE2,doppBSE,dBSE,dTDA) +!------------------! +! Hardware ! +!------------------! + + call read_hardware(working_dir,use_gpu) + !------------------------------------! ! Read input information ! !------------------------------------! @@ -218,7 +226,7 @@ program QuAcK !-------------------------! if(doRQuAcK) & - call RQuAcK(doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & + call RQuAcK(use_gpu,doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & diff --git a/src/QuAcK/RQuAcK.f90 b/src/QuAcK/RQuAcK.f90 index 57f0fe5..4a03be8 100644 --- a/src/QuAcK/RQuAcK.f90 +++ b/src/QuAcK/RQuAcK.f90 @@ -1,4 +1,4 @@ -subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & +subroutine RQuAcK(use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, & @@ -14,6 +14,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d implicit none include 'parameters.h' + logical,intent(in) :: use_gpu + logical,intent(in) :: dotest logical,intent(in) :: doRHF,doROHF @@ -274,7 +276,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d if(doRPA) then call wall_time(start_RPA) - call RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, & + call RRPA(use_gpu,dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, & nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) call wall_time(end_RPA) diff --git a/src/QuAcK/read_hardware.f90 b/src/QuAcK/read_hardware.f90 new file mode 100644 index 0000000..c014d44 --- /dev/null +++ b/src/QuAcK/read_hardware.f90 @@ -0,0 +1,45 @@ +subroutine read_hardware(working_dir,use_gpu) + +! Read desired methods + + implicit none + +! Input variables + + character(len=256),intent(in) :: working_dir + +! Output variables + + logical,intent(out) :: use_gpu + +! Local variables + + character(len=1) :: ans + integer :: ios + character(len=256) :: file_path + +! Open file with method specification + + file_path = trim(working_dir) // '/input/hardware' + open(unit=1, file=file_path, status='old', action='read', iostat=ios) + + if(ios /= 0) then + + use_gpu = .False. + + else + + read(1,*) + read(1,*) ans + if(ans == 'T') then + use_gpu = .true. + else + use_gpu = .False. + endif + + endif + + ! Close file with options + close(unit=1) + +end subroutine diff --git a/src/RPA/RRPA.f90 b/src/RPA/RRPA.f90 index 861a0a2..5ab652f 100644 --- a/src/RPA/RRPA.f90 +++ b/src/RPA/RRPA.f90 @@ -1,4 +1,4 @@ -subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, & +subroutine RRPA(use_gpu,dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, & nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) ! Random-phase approximation module @@ -8,6 +8,8 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker ! Input variables + logical,intent(in) :: use_gpu + logical,intent(in) :: dotest logical,intent(in) :: dophRPA @@ -43,15 +45,17 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker if(dophRPA) then call wall_time(start_RPA) - call phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) + if (use_gpu) then + call phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) + else + call phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) + endif call wall_time(end_RPA) t_RPA = end_RPA - start_RPA write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RPA = ',t_RPA,' seconds' write(*,*) - !call phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) - end if !------------------------------------------------------------------------ diff --git a/src/RPA/phRRPA.f90 b/src/RPA/phRRPA.f90 index 3ddeb03..31e7854 100644 --- a/src/RPA/phRRPA.f90 +++ b/src/RPA/phRRPA.f90 @@ -83,6 +83,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) !call wall_time(t2) !print *, "wall time diag A on CPU (sec) = ", t2 - t1 + !stop call print_excitation_energies('phRPA@RHF','singlet',nS,Om) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) diff --git a/src/GPU/phRRPA_GPU.f90 b/src/RPA/phRRPA_GPU.f90 similarity index 80% rename from src/GPU/phRRPA_GPU.f90 rename to src/RPA/phRRPA_GPU.f90 index a4c81b1..839c7be 100644 --- a/src/GPU/phRRPA_GPU.f90 +++ b/src/RPA/phRRPA_GPU.f90 @@ -1,3 +1,5 @@ +#ifdef USE_GPU + subroutine phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) use cu_quack_module @@ -69,7 +71,8 @@ subroutine phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC ! Memory allocation - allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS)) + allocate(Om(nS),XpY(nS,nS),XmY(nS,nS)) + !allocate(Aph(nS,nS),Bph(nS,nS)) ! Singlet manifold @@ -77,6 +80,7 @@ subroutine phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC if(TDA) then + print*, 'start diag on GPU:' call wall_time(t1) call ph_drpa_tda_sing(nO, nBas, nS, eHF(1), ERI(1,1,1,1), Om(1), XpY(1,1)) call wall_time(t2) @@ -154,3 +158,34 @@ subroutine phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC end if end subroutine + +#else + +subroutine phRRPA_GPU(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) + + implicit none + include 'parameters.h' + include 'quadrature.h' + + logical,intent(in) :: dotest + logical,intent(in) :: TDA + logical,intent(in) :: doACFDT + logical,intent(in) :: exchange_kernel + logical,intent(in) :: singlet + logical,intent(in) :: triplet + integer,intent(in) :: nBas + integer,intent(in) :: nC + integer,intent(in) :: nO + integer,intent(in) :: nV + integer,intent(in) :: nR + integer,intent(in) :: nS + double precision,intent(in) :: ENuc + double precision,intent(in) :: ERHF + double precision,intent(in) :: eHF(nBas) + double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(in) :: dipole_int(nBas,nBas,ncart) + print*, "compile with USE_GPU FLAG!" + stop +end + +#endif diff --git a/src/cuda/src/ph_drpa_a_sing.cu b/src/cuda/src/ph_drpa_a_sing.cu index 27678e0..be5e7af 100644 --- a/src/cuda/src/ph_drpa_a_sing.cu +++ b/src/cuda/src/ph_drpa_a_sing.cu @@ -75,6 +75,8 @@ extern "C" void ph_dRPA_A_sing(int nO, int nV, int nBas, int nS, double *eps, do dim3 dimGrid(nBlocks, nBlocks, 1); dim3 dimBlock(sBlocks, sBlocks, 1); + //dim3 dimGrid(nBlocks, 1, 1); + //dim3 dimBlock(sBlocks, 1, 1); printf("lunching ph_dRPA_A_sing_kernel with %dx%d blocks and %dx%d threads/block\n", nBlocks, nBlocks, sBlocks, sBlocks); diff --git a/src/cuda/src/ph_drpa_tda_sing.c b/src/cuda/src/ph_drpa_tda_sing.c index 52ae341..5cfa9ef 100644 --- a/src/cuda/src/ph_drpa_tda_sing.c +++ b/src/cuda/src/ph_drpa_tda_sing.c @@ -17,14 +17,16 @@ void ph_drpa_tda_sing(int nO, int nBas, int nS, double *h_eps, double *h_ERI, int nV = nBas - nO; - int nBas2 = nBas * nBas; - int nBas4 = nBas2 * nBas2; + long long nBas_long = (long long) nBas; + long long nBas4 = nBas_long * nBas_long * nBas_long * nBas_long; float elapsedTime; cudaEvent_t start, stop; cudaEventCreate(&start); cudaEventCreate(&stop); + //printf("nO = %d, nBas = %d, nS = %d\n", nO, nBas, nS); + //printf("nBas4 = %lld\n", nBas4); check_Cuda_Errors(cudaMalloc((void**)&d_eps, nBas * sizeof(double)), @@ -32,6 +34,7 @@ void ph_drpa_tda_sing(int nO, int nBas, int nS, double *h_eps, double *h_ERI, check_Cuda_Errors(cudaMalloc((void**)&d_ERI, nBas4 * sizeof(double)), "cudaMalloc", __FILE__, __LINE__); + printf("CPU->GPU transfer..\n"); cudaEventRecord(start, 0); check_Cuda_Errors(cudaMemcpy(d_eps, h_eps, nBas * sizeof(double), cudaMemcpyHostToDevice), "cudaMemcpy", __FILE__, __LINE__); @@ -55,6 +58,10 @@ void ph_drpa_tda_sing(int nO, int nBas, int nS, double *h_eps, double *h_ERI, printf("Time elapsed on A kernel = %f msec\n", elapsedTime); + check_Cuda_Errors(cudaFree(d_eps), "cudaFree", __FILE__, __LINE__); + check_Cuda_Errors(cudaFree(d_ERI), "cudaFree", __FILE__, __LINE__); + + // diagonalize A int *d_info = NULL; double *d_Omega = NULL; @@ -89,8 +96,6 @@ void ph_drpa_tda_sing(int nO, int nBas, int nS, double *h_eps, double *h_ERI, printf("Time elapsed on GPU -> CPU transfer = %f msec\n", elapsedTime); check_Cuda_Errors(cudaFree(d_info), "cudaFree", __FILE__, __LINE__); - check_Cuda_Errors(cudaFree(d_eps), "cudaFree", __FILE__, __LINE__); - check_Cuda_Errors(cudaFree(d_ERI), "cudaFree", __FILE__, __LINE__); check_Cuda_Errors(cudaFree(d_A), "cudaFree", __FILE__, __LINE__); check_Cuda_Errors(cudaFree(d_Omega), "cudaFree", __FILE__, __LINE__); diff --git a/src/make_ninja.py b/src/make_ninja.py index 712c9b9..79a04c7 100755 --- a/src/make_ninja.py +++ b/src/make_ninja.py @@ -36,7 +36,7 @@ def check_compiler_exists(compiler): compile_gfortran_mac = """ FC = gfortran AR = libtool -static -o -FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -Wuninitialized -Wmaybe-uninitialized -O3 -march=native +FFLAGS = -I$IDIR -J$IDIR -cpp -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -Wuninitialized -Wmaybe-uninitialized -O3 -march=native CC = gcc CXX = g++ LAPACK=-lblas -llapack @@ -47,7 +47,7 @@ FIX_ORDER_OF_LIBS= compile_gfortran_mac_debug = """ FC = gfortran AR = libtool -static -o -FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -Wno-unused-variable -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant +FFLAGS = -I$IDIR -J$IDIR -cpp -fbacktrace -Wall -Wno-unused-variable -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant CC = gcc CXX = g++ LAPACK=-lblas -llapack @@ -58,7 +58,7 @@ FIX_ORDER_OF_LIBS= compile_gfortran_linux_debug = """ FC = gfortran AR = ar crs -FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant +FFLAGS = -I$IDIR -J$IDIR -cpp -fbacktrace -Wall -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant CC = gcc CXX = g++ LAPACK=-lblas -llapack @@ -83,7 +83,7 @@ elif sys.platform.lower() == "linux" or os.path.exists('/proc/version'): compiler = """ FC = ifort -mkl=parallel -qopenmp AR = ar crs -FFLAGS = -I$IDIR -module $IDIR -traceback -g -Ofast -xHost +FFLAGS = -I$IDIR -module $IDIR -fpp -traceback -g -Ofast -xHost CC = icc CXX = icpc LAPACK= @@ -94,10 +94,12 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group compiler = """ FC = gfortran -fopenmp AR = ar crs -FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -Wuninitialized -Wmaybe-uninitialized -O3 -march=native +FFLAGS = -I$IDIR -J$IDIR -cpp -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -Wuninitialized -Wmaybe-uninitialized -O3 -march=native CC = gcc CXX = g++ LAPACK=-lblas -llapack +# uncomment for TURPAN +#LAPACK=-larmpl_lp64_mp STDCXX=-lstdc++ FIX_ORDER_OF_LIBS=-Wl,--start-group """ @@ -113,8 +115,16 @@ if USE_GPU: compiler_tmp = compiler.strip().split('\n') compiler_tmp[0] += " -L{}/src/cuda/build -lcuquack -lcudart -lcublas -lcusolver".format(QUACK_ROOT) compiler_exe = '\n'.join(compiler_tmp) + + compiler_tmp = compiler.strip().split('\n') + compiler_tmp[2] += " -DUSE_GPU" + compiler_lib = '\n'.join(compiler_tmp) + + compiler_main = compiler_tmp else: compiler_exe = compiler + compiler_lib = compiler + compiler_main = compiler @@ -172,7 +182,7 @@ rule git_clone build_in_lib_dir = "\n".join([ header, - compiler, + compiler_lib, rule_fortran, rule_build_lib, ]) @@ -187,7 +197,7 @@ build_in_exe_dir = "\n".join([ build_main = "\n".join([ header, - compiler, + compiler_main, rule_git_clone, ]) @@ -195,9 +205,10 @@ exe_dirs = ["QuAcK"] lib_dirs = list(filter(lambda x: os.path.isdir(x) and \ x not in ["cuda"] and \ x not in exe_dirs, os.listdir("."))) -i = lib_dirs.index("mod") -lib_dirs[0], lib_dirs[i] = lib_dirs[i], lib_dirs[0] -if not USE_GPU: +if(USE_GPU): + i = lib_dirs.index("GPU") + lib_dirs[0], lib_dirs[i] = lib_dirs[i], lib_dirs[0] +else: lib_dirs.remove("GPU") def create_ninja_in_libdir(directory): diff --git a/src/mod/cu_quack_module.f90 b/src/mod/cu_quack_module.f90 deleted file mode 100644 index 978fc0c..0000000 --- a/src/mod/cu_quack_module.f90 +++ /dev/null @@ -1,82 +0,0 @@ -module cu_quack_module - - use, intrinsic :: iso_c_binding - - implicit none - - ! --- - - interface - - subroutine ph_drpa_tda_sing(nO, nBas, nS, eps, ERI, & - Omega, X) bind(C, name = "ph_drpa_tda_sing") - - import c_int, c_double - integer(c_int), intent(in), value :: nO, nBas, nS - real(c_double), intent(in) :: eps(nBas) - real(c_double), intent(in) :: ERI(nBas,nBas,nBas,nBas) - real(c_double), intent(out) :: Omega(nS) - real(c_double), intent(out) :: X(nS,nS) - - end subroutine ph_drpa_tda_sing - - ! --- - - subroutine ph_drpa_tda_trip(nO, nBas, nS, eps, ERI, & - Omega, X) bind(C, name = "ph_drpa_tda_trip") - - import c_int, c_double - integer(c_int), intent(in), value :: nO, nBas, nS - real(c_double), intent(in) :: eps(nBas) - real(c_double), intent(in) :: ERI(nBas,nBas,nBas,nBas) - real(c_double), intent(out) :: Omega(nS) - real(c_double), intent(out) :: X(nS,nS) - - end subroutine ph_drpa_tda_trip - - ! --- - - subroutine ph_drpa_sing(nO, nBas, nS, eps, ERI, & - Omega, X) bind(C, name = "ph_drpa_sing") - - import c_int, c_double - integer(c_int), intent(in), value :: nO, nBas, nS - real(c_double), intent(in) :: eps(nBas) - real(c_double), intent(in) :: ERI(nBas,nBas,nBas,nBas) - real(c_double), intent(out) :: Omega(nS) - real(c_double), intent(out) :: X(nS,nS) - - end subroutine ph_drpa_sing - - ! --- - - subroutine ph_drpa_trip(nO, nBas, nS, eps, ERI, & - Omega, X) bind(C, name = "ph_drpa_trip") - - import c_int, c_double - integer(c_int), intent(in), value :: nO, nBas, nS - real(c_double), intent(in) :: eps(nBas) - real(c_double), intent(in) :: ERI(nBas,nBas,nBas,nBas) - real(c_double), intent(out) :: Omega(nS) - real(c_double), intent(out) :: X(nS,nS) - - end subroutine ph_drpa_trip - - ! --- - - end interface - - ! --- - - contains - - subroutine cu_quack_module_test() - implicit none - print*, ' hello from cu_quack_module' - end subroutine cu_quack_module_test - - ! --- - -end module cu_quack_module - -