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Merge pull request #360 from etiennepalos/esp_implementation
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Initial implementation  of ESP_GRID / serial version
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@etiennepalos
etiennepalos committed Apr 10, 2024
2 parents 52127db + dab36b3 commit 5534d5b
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Showing 12 changed files with 1,124 additions and 38 deletions.
2 changes: 1 addition & 1 deletion src/CMakeLists.txt
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Expand Up @@ -33,7 +33,7 @@ set(QUICK_MODULES_SOURCES
quick_uscf_module.f90 quick_sad_guess_module.f90 quick_optimizer_module.f90
quick_cew_module.f90 quick_lri_module.f90 quick_lri_grad_module.f90
oshell_quick_eri_module.f90 oshell_quick_eri_grad_module.f90
oshell_quick_gradient_module.f90 quick_dftd3_module.f90 quick_molden_module.f90)
oshell_quick_gradient_module.f90 quick_dftd3_module.f90 quick_molden_module.f90 quick_oeproperties_module.f90)

set(QUICK_SUBS_SOURCES Angles.f90 copyDMat.f90 copySym.f90
degen.f90 denspt.f90 diag.f90 dipole.f90
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15 changes: 13 additions & 2 deletions src/main.f90
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Expand Up @@ -30,6 +30,7 @@ program quick
use quick_exception_module
use quick_cshell_eri_module, only: getEriPrecomputables
use quick_cshell_gradient_module, only: cshell_gradient
use quick_oeproperties_module, only: compute_esp
use quick_oshell_gradient_module, only: oshell_gradient
use quick_optimizer_module
use quick_sad_guess_module, only: getSadGuess
Expand All @@ -39,6 +40,8 @@ program quick
use mpi
#endif



implicit none

#if defined CUDA || defined HIP
Expand All @@ -52,6 +55,9 @@ program quick
integer :: i,j,k
double precision t1_t, t2_t
common /timer/ t1_t, t2_t
double precision, dimension(:), allocatable :: esp_array


!------------------------------------------------------------------
! 1. The first thing that must be done is to initialize and prepare files
!------------------------------------------------------------------
Expand Down Expand Up @@ -225,6 +231,8 @@ program quick

call gpu_upload_oei(quick_molspec%nExtAtom, quick_molspec%extxyz, quick_molspec%extchg, ierr)

call gpu_upload_oei(quick_molspec%nextpoint, quick_molspec%extxyz, ierr)

endif
#endif

Expand Down Expand Up @@ -286,8 +294,6 @@ program quick
end if
endif



!------------------------------------------------------------------
! 6. Other job options
!-----------------------------------------------------------------
Expand Down Expand Up @@ -344,6 +350,11 @@ program quick

endif

! 6.e Electrostatic Potential
if (quick_method%esp_grid) then
call compute_esp(ierr)
end if

! Now at this point we have an energy and a geometry. If this is
! an optimization job, we now have the optimized geometry.

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2 changes: 1 addition & 1 deletion src/modules/Makefile
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Expand Up @@ -37,7 +37,7 @@ modobj=$(objfolder)/quick_exception_module.o $(objfolder)/quick_mpi_module.o $(o
$(objfolder)/quick_eri_module.o $(objfolder)/oshell_quick_eri_module.o $(objfolder)/quick_lri_module.o \
$(objfolder)/quick_molden_module.o $(objfolder)/quick_eri_grad_module.o \
$(objfolder)/oshell_quick_eri_grad_module.o $(objfolder)/quick_lri_grad_module.o \
$(objfolder)/quick_cew_module.o $(objfolder)/quick_oei_module.o $(objfolder)/quick_dft_module.o \
$(objfolder)/quick_cew_module.o $(objfolder)/quick_oei_module.o $(objfolder)/quick_oeproperties_module.o $(objfolder)/quick_dft_module.o \
$(objfolder)/quick_scf_operator_module.o $(objfolder)/quick_scf_module.o $(objfolder)/quick_gradient_module.o \
$(objfolder)/oshell_quick_gradient_module.o \
$(objfolder)/quick_uscf_operator_module.o $(objfolder)/quick_uscf_module.o $(objfolder)/quick_sad_guess_module.o \
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7 changes: 5 additions & 2 deletions src/modules/quick_calculated_module.f90
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Expand Up @@ -167,6 +167,9 @@ module quick_calculated_module
! Mulliken charge and Lowdin charge
double precision,dimension(:),allocatable :: Mulliken,Lowdin

! Electrostatic potential
double precision,dimension(:), allocatable :: ESP


end type quick_qm_struct_type

Expand Down Expand Up @@ -209,9 +212,9 @@ module quick_calculated_module
!----------------------
contains

!--------------
!--------------------------------------
! subroutine to allocate variables
!--------------
!---------------------------------------
subroutine allocate_quick_qm_struct(self)
use quick_method_module,only: quick_method
use quick_molspec_module,only: quick_molspec
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9 changes: 8 additions & 1 deletion src/modules/quick_files_module.f90
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Expand Up @@ -37,6 +37,8 @@ module quick_files_module
character(len=80) :: dataFileName = ''
character(len=80) :: intFileName = ''
character(len=80) :: moldenFileName = ''
character(len=80) :: propFileName = ''


! Basis set and directory
character(len=240) :: basisDir = ''
Expand Down Expand Up @@ -64,13 +66,18 @@ module quick_files_module
integer :: iDataFile = DATAFILEHANDLE ! Data file, similar to chk file in gaussian
integer :: iIntFile = INTFILEHANDLE ! integral file
integer :: iMoldenFile = MOLDENFILEHANDLE ! molden file
integer :: iPropFile = PROPFILEHANDLE ! properties file

logical :: fexist = .false. ! Check if file exists

logical :: isTemplate = .false. ! is input file a template (i.e. only the keywords)
integer :: wrtStep = 1 ! current step for writing to output file.
logical :: write_molden = .false. ! flag to export data into molden format

! is this necessary?
! logical :: write_prop = .false. ! flag to export data into prop format


contains

!------------
Expand Down Expand Up @@ -123,6 +130,7 @@ subroutine set_quick_files(api,ierr)
dataFileName=inFileName(1:i-1)//'.dat'
intFileName=inFileName(1:i-1)//'.int'
moldenFileName=inFileName(1:i-1)//'.molden'
propFileName=inFileName(1:i-1)//'.prop'

return

Expand Down Expand Up @@ -279,5 +287,4 @@ subroutine print_quick_io_file(io,ierr)
end subroutine print_quick_io_file



end module quick_files_module
66 changes: 52 additions & 14 deletions src/modules/quick_method_module.f90
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Expand Up @@ -53,6 +53,9 @@ module quick_method_module
logical :: grad = .false. ! if calculate gradient
logical :: analGrad = .false. ! Analytical Gradient
logical :: analHess = .false. ! Analytical Hessian Matrix
logical :: esp_grid = .false. ! Electrostatic potential on a grid (ESP)
logical :: efield_grid = .false. ! Electrostatic field (EFIELD)
logical :: efg_grid = .false. ! Electrostatic field gradient (EFG)
logical :: diisOpt = .false. ! DIIS Optimization
logical :: core = .false. ! Add core
logical :: annil = .false. ! Annil Spin Contamination
Expand All @@ -70,7 +73,8 @@ module quick_method_module
! Density lapcacian file gridspacing

logical :: PDB = .false. ! PDB input
logical :: extCharges = .false.! external charge
logical :: extCharges = .false.! external charge (x,y,z,q)
logical :: ext_grid = .false. ! external grid points (x,y,z)


! those methods are mostly for research use
Expand Down Expand Up @@ -98,7 +102,7 @@ module quick_method_module
integer :: maxdiisscf = 10

! start cycle for delta density cycle
integer :: ncyc =3
integer :: ncyc = 3

! following are some cutoff criteria
double precision :: coreIntegralCutoff = 1.0d-12 ! cutoff for 1e integral prescreening
Expand Down Expand Up @@ -219,6 +223,9 @@ subroutine broadcast_quick_method(self, ierr)
call MPI_BCAST(self%grad,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%analGrad,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%analHess,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%esp_grid,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%efield_grid,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%efg_grid,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%diisOpt,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%core,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%annil,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
Expand All @@ -236,6 +243,7 @@ subroutine broadcast_quick_method(self, ierr)
call MPI_BCAST(self%lapGridSpacing,1,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%writePMat,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%extCharges,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%ext_grid,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%PDB,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%SAD,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
call MPI_BCAST(self%FMM,1,mpi_logical,0,MPI_COMM_WORLD,mpierror)
Expand Down Expand Up @@ -300,7 +308,7 @@ subroutine print_quick_method(self,io,ierr)
if (io.ne.0) then
write(io,'(" ============== JOB CARD =============")')
if (self%HF) then
write(io,'(" METHOD = HATREE FOCK")')
write(io,'(" METHOD = HARTREE FOCK")')
else if (self%MP2) then
write(io,'(" METHOD = SECOND ORDER PERTURBATION THEORY")')
else if (self%DFT) then
Expand Down Expand Up @@ -418,6 +426,7 @@ subroutine print_quick_method(self,io,ierr)
if (self%custECP) write(io,'(" CUSTOM ECP BASIS SET")')

if (self%extCharges)write(io,'(" EXTERNAL CHARGES")')
if (self%ext_grid)write(io,'(" EXTERNAL GRID POINTS")')
if (self%core) write(io,'(" SUM INNER ELECTRONS INTO CORE")')
if (self%debug) write(io,'(" DEBUG MODE")')

Expand Down Expand Up @@ -454,6 +463,11 @@ subroutine print_quick_method(self,io,ierr)

if (self%grad) write(io,'(" GRADIENT CALCULATION")')

! computing esp, efield and efg
if (self%esp_grid) write(io,'(" ELECTROSTATIC POTENTIAL CALCULATION")')
if (self%efield_grid) write(io,'(" ELECTROSTATIC FIELD CALCULATION")')
if (self%efg_grid) write(io,'(" ELECTROSTATIC FIELD GRADIENT CALCULATION")')

if (self%DIVCON) then
write(io,'(" DIV & CON METHOD")',advance="no")
if (self%ifragbasis .eq. 1) then
Expand Down Expand Up @@ -632,6 +646,7 @@ subroutine read_quick_method(self,keywd,ierr)
if (index(keyWD,'DIPOLE').ne.0) self%dipole=.true.
if (index(keyWD,'WRITE').ne.0) self%writePMat=.true.
if (index(keyWD,'EXTCHARGES').ne.0) self%EXTCHARGES=.true.
if (index(keyWD,'EXTGRID').ne.0) self%ext_grid=.true.
if (index(keyWD,'FORCE').ne.0) self%grad=.true.

if (index(keyWD,'NODIRECT').ne.0) self%NODIRECT=.true.
Expand Down Expand Up @@ -780,6 +795,25 @@ subroutine read_quick_method(self,keywd,ierr)
ierr=35
endif
endif


! Electrostatic Potential(ESP), Field (EF), Field Gradient (EFG) on a grid
if (index(keyWD,'EFG').ne.0) then
self%esp_grid=.true.
self%efield_grid=.true.
self%efg_grid=.true.
self%ext_grid=.true.
endif
if (index(keyWD,'EFIELD').ne.0) then
self%esp_grid=.true.
self%efield_grid=.true.
self%ext_grid=.true.
endif
if (index(keyWD,'ESP').ne.0) then
self%esp_grid=.true.
self%ext_grid=.true.
endif

CHECK_ERROR(ierr)

end subroutine read_quick_method
Expand Down Expand Up @@ -813,17 +847,20 @@ subroutine init_quick_method(self,ierr)
self%PBSOL = .false. ! PB Solvent
self%UNRST = .false. ! Unrestricted

self%debug = .false. ! debug mode
self%nodirect = .false. ! conventional SCF
self%readDMX = .false. ! flag to read density matrix
self%readSAD = .true. ! flag to read sad guess
self%writeSAD = .false. ! flag to write sad guess
self%diisSCF = .false. ! DIIS SCF
self%prtGap = .false. ! flag to print HOMO-LUMO gap
self%opt = .false. ! optimization
self%grad = .false. ! gradient
self%analGrad = .true. ! Analytical Gradient
self%analHess = .false. ! Analytical Hessian Matrix
self%debug = .false. ! debug mode
self%nodirect = .false. ! conventional SCF
self%readDMX = .false. ! flag to read density matrix
self%readSAD = .true. ! flag to read sad guess
self%writeSAD = .false. ! flag to write sad guess
self%diisSCF = .false. ! DIIS SCF
self%prtGap = .false. ! flag to print HOMO-LUMO gap
self%opt = .false. ! optimization
self%grad = .false. ! gradient
self%analGrad = .true. ! Analytical Gradient
self%analHess = .false. ! Analytical Hessian Matrix
self%esp_grid = .false. ! Electrostatic potential (ESP) on grid
self%efield_grid = .false. ! Electric field (EF) corresponding to ESP
self%efg_grid = .false. ! Electric field gradient (EFG)

self%diisOpt = .false. ! DIIS Optimization
self%core = .false. !
Expand All @@ -839,6 +876,7 @@ subroutine init_quick_method(self,ierr)
self%calcDensLap = .false. ! calculate density lap
self%writePMat = .false. ! Output density matrix
self%extCharges = .false. ! external charge
self%ext_grid = .false. ! external grid points
self%PDB = .false. ! PDB input
self%SAD = .true. ! SAD initial guess
self%FMM = .false. ! Fast Multipole
Expand Down
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